<?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="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 1 1 2 2 2 2 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.716929"
                        y3="-2.370916"
                        z3="-1.105483"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.216228"
                        y3="-2.273011"
                        z3="1.073655"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.13685"
                        y3="2.020724"
                        z3="-0.455174"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.733667"
                        y3="-2.107944"
                        z3="-0.009109"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.242958"
                        y3="-0.736076"
                        z3="0.33151"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.40591"
                        y3="-1.616873"
                        z3="-0.563237"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.843999"
                        y3="-2.251468"
                        z3="-1.021687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.776958"
                        y3="-3.158784"
                        z3="1.071889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.837835"
                        y3="0.505082"
                        z3="-0.229441"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.103998"
                        y3="-2.115803"
                        z3="-0.073834"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.978926"
                        y3="1.060728"
                        z3="0.179576"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.475714"
                        y3="2.343237"
                        z3="-0.416351"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.842092"
                        y3="0.475497"
                        z3="1.255021"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.043815"
                        y3="-2.761584"
                        z3="-0.792863"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.887315"
                        y3="-1.624994"
                        z3="-0.279489"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6030"
                        y3="-0.312852"
                        z3="-0.626809"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.991224"
                        y3="-1.897402"
                        z3="0.520279"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.393996"
                        y3="0.718632"
                        z3="-0.13874"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.799746"
                        y3="-0.8650"
                        z3="0.965936"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.500341"
                        y3="0.45155"
                        z3="0.651381"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.870266"
                        y3="2.512303"
                        z3="-0.334793"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.533527"
                        y3="3.572989"
                        z3="-1.165552"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.953993"
                        y3="2.030772"
                        z3="0.594594"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.278208"
                        y3="4.151804"
                        z3="-1.065829"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.300393"
                        y3="2.615684"
                        z3="0.676159"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.647965"
                        y3="3.673892"
                        z3="-0.150569"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.844375"
                        y3="-0.644936"
                        z3="1.339546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.419768"
                        y3="-1.373553"
                        z3="-1.620397"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.800654"
                        y3="-1.488632"
                        z3="-1.797672"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.817494"
                        y3="-2.165394"
                        z3="-0.534812"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.799254"
                        y3="-3.229349"
                        z3="-1.503955"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.673526"
                        y3="-4.1592"
                        z3="0.647218"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.742764"
                        y3="-3.119451"
                        z3="1.580266"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.000188"
                        y3="-3.03079"
                        z3="1.821358"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.269106"
                        y3="1.006837"
                        z3="-1.006627"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.801826"
                        y3="2.724571"
                        z3="-1.182809"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.586714"
                        y3="3.115534"
                        z3="0.349359"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.461745"
                        y3="2.212308"
                        z3="-0.868972"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.450281"
                        y3="-0.45984"
                        z3="1.650409"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.851489"
                        y3="0.286341"
                        z3="0.88115"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.949487"
                        y3="1.172875"
                        z3="2.089859"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.450121"
                        y3="-3.136949"
                        z3="-1.73377"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.049803"
                        y3="-3.585458"
                        z3="-0.074982"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.756786"
                        y3="-0.082043"
                        z3="-1.26172"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.213545"
                        y3="-2.918409"
                        z3="0.805343"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.657383"
                        y3="-1.082604"
                        z3="1.588488"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.10943"
                        y3="1.267096"
                        z3="1.017481"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.25833"
                        y3="3.938938"
                        z3="-1.880733"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.205715"
                        y3="1.206485"
                        z3="1.249137"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.023818"
                        y3="4.979391"
                        z3="-1.71494"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.013923"
                        y3="2.234198"
                        z3="1.393976"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.630066"
                        y3="4.121234"
                        z3="-0.078558"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.7169,-2.3709,-1.1055;.2162,-2.273,1.0737;3.1368,2.0207,-.4552;-2.7337,-2.1079,-.0091;-2.243,-.7361,.3315;-1.4059,-1.6169,-.5632;-3.844,-2.2515,-1.0217;-2.777,-3.1588,1.0719;-2.8378,.5051,-.2294;-.104,-2.1158,-.0738;-3.9789,1.0607,.1796;-4.4757,2.3432,-.4164;-4.8421,.4755,1.255;2.0438,-2.7616,-.7929;2.8873,-1.625,-.2795;2.603,-.3129,-.6268;3.9912,-1.8974,.5203;3.394,.7186,-.1387;4.7997,-.865,.9659;4.5003,.4516,.6514;1.8703,2.5123,-.3348;1.5335,3.573,-1.1656;.954,2.0308,.5946;.2782,4.1518,-1.0658;-.3004,2.6157,.6762;-.648,3.6739,-.1506;-1.8444,-.6449,1.3395;-1.4198,-1.3736,-1.6204;-3.8007,-1.4886,-1.7977;-4.8175,-2.1654,-.5348;-3.7993,-3.2293,-1.504;-2.6735,-4.1592,.6472;-3.7428,-3.1195,1.5803;-2.0002,-3.0308,1.8214;-2.2691,1.0068,-1.0066;-3.8018,2.7246,-1.1828;-4.5867,3.1155,.3494;-5.4617,2.2123,-.869;-4.4503,-.4598,1.6504;-5.8515,.2863,.8811;-4.9495,1.1729,2.0899;2.4501,-3.1369,-1.7338;2.0498,-3.5855,-.075;1.7568,-.082,-1.2617;4.2135,-2.9184,.8053;5.6574,-1.0826,1.5885;5.1094,1.2671,1.0175;2.2583,3.9389,-1.8807;1.2057,1.2065,1.2491;.0238,4.9794,-1.7149;-1.0139,2.2342,1.394;-1.6301,4.1212,-.0786;</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">1560</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">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2333.1650174293 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.775e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.451 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">0.671 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.137 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="0.71692947"
                                 y3="-2.37091621"
                                 z3="-1.10548339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.21622835"
                                 y3="-2.27301056"
                                 z3="1.07365516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.13684986"
                                 y3="2.02072447"
                                 z3="-0.45517385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.73366697"
                                 y3="-2.10794416"
                                 z3="-0.0091092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.24295752"
                                 y3="-0.73607603"
                                 z3="0.33150957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.40591034"
                                 y3="-1.61687262"
                                 z3="-0.56323718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.84399853"
                                 y3="-2.25146765"
                                 z3="-1.02168694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.77695827"
                                 y3="-3.15878399"
                                 z3="1.07188877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.837835"
                                 y3="0.50508227"
                                 z3="-0.22944148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.10399833"
                                 y3="-2.11580253"
                                 z3="-0.07383385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.97892576"
                                 y3="1.0607282"
                                 z3="0.17957649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.47571381"
                                 y3="2.34323741"
                                 z3="-0.41635118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.84209169"
                                 y3="0.47549663"
                                 z3="1.25502061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.04381463"
                                 y3="-2.76158419"
                                 z3="-0.79286262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.887315"
                                 y3="-1.62499367"
                                 z3="-0.27948898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.60300004"
                                 y3="-0.31285163"
                                 z3="-0.62680908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.9912244"
                                 y3="-1.89740226"
                                 z3="0.52027909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.39399561"
                                 y3="0.7186316"
                                 z3="-0.13874009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.79974647"
                                 y3="-0.86500047"
                                 z3="0.96593638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.50034059"
                                 y3="0.45154965"
                                 z3="0.65138116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.87026611"
                                 y3="2.51230339"
                                 z3="-0.33479335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.53352734"
                                 y3="3.57298909"
                                 z3="-1.16555241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.95399254"
                                 y3="2.03077243"
                                 z3="0.59459426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.27820764"
                                 y3="4.15180449"
                                 z3="-1.06582894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.30039256"
                                 y3="2.61568391"
                                 z3="0.67615899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.64796459"
                                 y3="3.67389182"
                                 z3="-0.1505687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.84437493"
                                 y3="-0.64493575"
                                 z3="1.33954619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.41976814"
                                 y3="-1.37355271"
                                 z3="-1.62039719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.80065433"
                                 y3="-1.48863204"
                                 z3="-1.79767208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.81749437"
                                 y3="-2.16539407"
                                 z3="-0.53481179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.79925353"
                                 y3="-3.22934909"
                                 z3="-1.50395548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.67352611"
                                 y3="-4.15920043"
                                 z3="0.64721771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.74276424"
                                 y3="-3.11945068"
                                 z3="1.58026623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.0001881"
                                 y3="-3.0307899"
                                 z3="1.82135848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.26910624"
                                 y3="1.00683652"
                                 z3="-1.00662671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.80182646"
                                 y3="2.72457148"
                                 z3="-1.18280876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.58671391"
                                 y3="3.11553389"
                                 z3="0.3493592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.46174518"
                                 y3="2.21230769"
                                 z3="-0.86897169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.45028121"
                                 y3="-0.45984043"
                                 z3="1.6504089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.85148864"
                                 y3="0.28634092"
                                 z3="0.88114978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.94948732"
                                 y3="1.17287532"
                                 z3="2.08985941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.45012145"
                                 y3="-3.13694928"
                                 z3="-1.73377027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.04980303"
                                 y3="-3.58545755"
                                 z3="-0.07498189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.75678616"
                                 y3="-0.08204283"
                                 z3="-1.26171981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.21354498"
                                 y3="-2.91840901"
                                 z3="0.80534252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.65738261"
                                 y3="-1.08260401"
                                 z3="1.58848806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.10942956"
                                 y3="1.26709631"
                                 z3="1.01748136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.25833044"
                                 y3="3.93893784"
                                 z3="-1.88073286">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.20571503"
                                 y3="1.20648501"
                                 z3="1.24913668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.02381765"
                                 y3="4.97939068"
                                 z3="-1.71493989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.01392279"
                                 y3="2.23419817"
                                 z3="1.39397556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.63006595"
                                 y3="4.12123447"
                                 z3="-0.07855842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.7169,-2.3709,-1.1055;.2162,-2.273,1.0737;3.1368,2.0207,-.4552;-2.7337,-2.1079,-.0091;-2.243,-.7361,.3315;-1.4059,-1.6169,-.5632;-3.844,-2.2515,-1.0217;-2.777,-3.1588,1.0719;-2.8378,.5051,-.2294;-.104,-2.1158,-.0738;-3.9789,1.0607,.1796;-4.4757,2.3432,-.4164;-4.8421,.4755,1.255;2.0438,-2.7616,-.7929;2.8873,-1.625,-.2795;2.603,-.3129,-.6268;3.9912,-1.8974,.5203;3.394,.7186,-.1387;4.7997,-.865,.9659;4.5003,.4515,.6514;1.8703,2.5123,-.3348;1.5335,3.573,-1.1656;.954,2.0308,.5946;.2782,4.1518,-1.0658;-.3004,2.6157,.6762;-.648,3.6739,-.1506;-1.8444,-.6449,1.3395;-1.4198,-1.3736,-1.6204;-3.8007,-1.4886,-1.7977;-4.8175,-2.1654,-.5348;-3.7993,-3.2293,-1.504;-2.6735,-4.1592,.6472;-3.7428,-3.1195,1.5803;-2.0002,-3.0308,1.8214;-2.2691,1.0068,-1.0066;-3.8018,2.7246,-1.1828;-4.5867,3.1155,.3494;-5.4617,2.2123,-.869;-4.4503,-.4598,1.6504;-5.8515,.2863,.8811;-4.9495,1.1729,2.0899;2.4501,-3.1369,-1.7338;2.0498,-3.5855,-.075;1.7568,-.082,-1.2617;4.2135,-2.9184,.8053;5.6574,-1.0826,1.5885;5.1094,1.2671,1.0175;2.2583,3.9389,-1.8807;1.2057,1.2065,1.2491;.0238,4.9794,-1.7149;-1.0139,2.2342,1.394;-1.6301,4.1212,-.0786;</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="0.716929"
                        y3="-2.370916"
                        z3="-1.105483"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.216228"
                        y3="-2.273011"
                        z3="1.073655"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.13685"
                        y3="2.020724"
                        z3="-0.455174"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.733667"
                        y3="-2.107944"
                        z3="-0.009109"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.242958"
                        y3="-0.736076"
                        z3="0.33151"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.40591"
                        y3="-1.616873"
                        z3="-0.563237"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.843999"
                        y3="-2.251468"
                        z3="-1.021687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.776958"
                        y3="-3.158784"
                        z3="1.071889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.837835"
                        y3="0.505082"
                        z3="-0.229441"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.103998"
                        y3="-2.115803"
                        z3="-0.073834"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.978926"
                        y3="1.060728"
                        z3="0.179576"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.475714"
                        y3="2.343237"
                        z3="-0.416351"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.842092"
                        y3="0.475497"
                        z3="1.255021"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.043815"
                        y3="-2.761584"
                        z3="-0.792863"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.887315"
                        y3="-1.624994"
                        z3="-0.279489"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6030"
                        y3="-0.312852"
                        z3="-0.626809"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.991224"
                        y3="-1.897402"
                        z3="0.520279"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.393996"
                        y3="0.718632"
                        z3="-0.13874"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.799746"
                        y3="-0.8650"
                        z3="0.965936"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.500341"
                        y3="0.45155"
                        z3="0.651381"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.870266"
                        y3="2.512303"
                        z3="-0.334793"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.533527"
                        y3="3.572989"
                        z3="-1.165552"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.953993"
                        y3="2.030772"
                        z3="0.594594"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.278208"
                        y3="4.151804"
                        z3="-1.065829"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.300393"
                        y3="2.615684"
                        z3="0.676159"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.647965"
                        y3="3.673892"
                        z3="-0.150569"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.844375"
                        y3="-0.644936"
                        z3="1.339546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.419768"
                        y3="-1.373553"
                        z3="-1.620397"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.800654"
                        y3="-1.488632"
                        z3="-1.797672"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.817494"
                        y3="-2.165394"
                        z3="-0.534812"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.799254"
                        y3="-3.229349"
                        z3="-1.503955"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.673526"
                        y3="-4.1592"
                        z3="0.647218"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.742764"
                        y3="-3.119451"
                        z3="1.580266"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.000188"
                        y3="-3.03079"
                        z3="1.821358"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.269106"
                        y3="1.006837"
                        z3="-1.006627"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.801826"
                        y3="2.724571"
                        z3="-1.182809"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.586714"
                        y3="3.115534"
                        z3="0.349359"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.461745"
                        y3="2.212308"
                        z3="-0.868972"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.450281"
                        y3="-0.45984"
                        z3="1.650409"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.851489"
                        y3="0.286341"
                        z3="0.88115"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.949487"
                        y3="1.172875"
                        z3="2.089859"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.450121"
                        y3="-3.136949"
                        z3="-1.73377"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.049803"
                        y3="-3.585458"
                        z3="-0.074982"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.756786"
                        y3="-0.082043"
                        z3="-1.26172"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.213545"
                        y3="-2.918409"
                        z3="0.805343"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.657383"
                        y3="-1.082604"
                        z3="1.588488"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.10943"
                        y3="1.267096"
                        z3="1.017481"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.25833"
                        y3="3.938938"
                        z3="-1.880733"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.205715"
                        y3="1.206485"
                        z3="1.249137"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.023818"
                        y3="4.979391"
                        z3="-1.71494"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.013923"
                        y3="2.234198"
                        z3="1.393976"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.630066"
                        y3="4.121234"
                        z3="-0.078558"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.7169,-2.3709,-1.1055;.2162,-2.273,1.0737;3.1368,2.0207,-.4552;-2.7337,-2.1079,-.0091;-2.243,-.7361,.3315;-1.4059,-1.6169,-.5632;-3.844,-2.2515,-1.0217;-2.777,-3.1588,1.0719;-2.8378,.5051,-.2294;-.104,-2.1158,-.0738;-3.9789,1.0607,.1796;-4.4757,2.3432,-.4164;-4.8421,.4755,1.255;2.0438,-2.7616,-.7929;2.8873,-1.625,-.2795;2.603,-.3129,-.6268;3.9912,-1.8974,.5203;3.394,.7186,-.1387;4.7997,-.865,.9659;4.5003,.4516,.6514;1.8703,2.5123,-.3348;1.5335,3.573,-1.1656;.954,2.0308,.5946;.2782,4.1518,-1.0658;-.3004,2.6157,.6762;-.648,3.6739,-.1506;-1.8444,-.6449,1.3395;-1.4198,-1.3736,-1.6204;-3.8007,-1.4886,-1.7977;-4.8175,-2.1654,-.5348;-3.7993,-3.2293,-1.504;-2.6735,-4.1592,.6472;-3.7428,-3.1195,1.5803;-2.0002,-3.0308,1.8214;-2.2691,1.0068,-1.0066;-3.8018,2.7246,-1.1828;-4.5867,3.1155,.3494;-5.4617,2.2123,-.869;-4.4503,-.4598,1.6504;-5.8515,.2863,.8811;-4.9495,1.1729,2.0899;2.4501,-3.1369,-1.7338;2.0498,-3.5855,-.075;1.7568,-.082,-1.2617;4.2135,-2.9184,.8053;5.6574,-1.0826,1.5885;5.1094,1.2671,1.0175;2.2583,3.9389,-1.8807;1.2057,1.2065,1.2491;.0238,4.9794,-1.7149;-1.0139,2.2342,1.394;-1.6301,4.1212,-.0786;</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">-1117.84669264</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2333.16501743</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3451.01171007</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6155.05919861</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2704.04748854</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.70604327</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.85935063</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448156</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">94.000139912427</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">94.000139912427</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">188.000279824853</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.236090411289</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1170">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1170">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1170"
                            units="nonsi:electronvolt">-524.6014 -524.4356 -522.8143 -283.1257 -281.4580 -281.4574 -281.3850 -280.4008 -280.1809 -280.0270 -279.9852 -279.8874 -279.8804 -279.7944 -279.7605 -279.7343 -279.6967 -279.6941 -279.6556 -279.6365 -279.5690 -279.4784 -279.4638 -279.4031 -279.3935 -279.2720 -33.5076 -32.8411 -30.9494 -27.4648 -26.9368 -26.5149 -25.3394 -24.6641 -23.9654 -23.5920 -23.4387 -23.1248 -22.7377 -22.0944 -22.0581 -21.8332 -20.5886 -20.3363 -19.7067 -19.3524 -18.8420 -18.3650 -17.9703 -17.7890 -17.4064 -16.7644 -16.3663 -16.2254 -16.0463 -15.8435 -15.7546 -15.5621 -15.3199 -15.1898 -15.0993 -14.8502 -14.6648 -14.6500 -14.4997 -14.2383 -14.1308 -13.8390 -13.7120 -13.5998 -13.5461 -13.3539 -13.2126 -13.0733 -12.8985 -12.7352 -12.6803 -12.5986 -12.4348 -12.3675 -12.2712 -12.1493 -11.8384 -11.6656 -11.5397 -10.9795 -10.4983 -10.3566 -10.1064 -9.5021 -9.2901 -9.1083 -8.7931 -8.2849 1.3745 1.5927 1.8797 2.1746 2.3210 2.4346 2.8168 3.3306 3.5010 3.6172 3.8804 4.0140 4.1157 4.1926 4.4065 4.5890 4.6011 4.7736 4.8868 4.9234 5.0615 5.1265 5.1772 5.2779 5.4563 5.5130 5.5858 5.8399 5.9132 6.0248 6.0641 6.1393 6.2934 6.3220 6.4701 6.4907 6.5994 6.6931 6.8196 6.8478 6.9952 7.1156 7.3375 7.4215 7.5154 7.5538 7.6442 7.7757 7.8649 8.0857 8.1100 8.2134 8.3161 8.4496 8.6348 8.6652 8.7908 8.8342 8.9335 9.1697 9.2289 9.3823 9.4637 9.5513 9.6707 9.7572 9.8897 10.0108 10.2382 10.3243 10.3636 10.4519 10.5812 10.7874 10.8568 10.9654 11.0667 11.1901 11.2711 11.4097 11.4857 11.6765 11.7069 11.7629 11.8254 11.9997 12.0900 12.2199 12.3634 12.4214 12.4821 12.6023 12.6770 12.8717 12.9026 12.9586 13.0058 13.0799 13.1766 13.2697 13.3250 13.4518 13.5784 13.6310 13.6830 13.7836 13.8389 14.0586 14.1005 14.1737 14.2595 14.3186 14.4226 14.4531 14.5939 14.6813 14.7429 14.7715 14.8393 14.9161 15.0384 15.0838 15.1560 15.2570 15.4039 15.4194 15.5834 15.6727 15.7146 15.7590 15.8837 15.9968 16.0880 16.1545 16.2402 16.4773 16.5040 16.5824 16.6561 16.7390 16.8484 16.8644 16.9510 17.1130 17.1755 17.2927 17.3587 17.6968 17.7620 17.8026 17.9999 18.0118 18.2211 18.4079 18.5570 18.6504 18.9530 19.0496 19.2255 19.4064 19.4553 19.5714 19.8264 20.1000 20.1623 20.2249 20.2382 20.5846 20.7050 20.7550 20.8164 20.9307 20.9998 21.1297 21.1989 21.4835 21.5418 21.6734 21.8809 21.9585 22.1743 22.2381 22.3520 22.4921 22.6429 22.7453 22.8696 23.1216 23.3050 23.4739 23.6213 23.8170 23.9121 24.1022 24.2045 24.3123 24.4214 24.4763 24.5724 24.7157 24.9508 25.1303 25.2274 25.3255 25.6091 25.7898 25.7938 25.9970 26.3298 26.3645 26.4806 26.5933 26.6817 26.8515 26.9587 27.0305 27.2258 27.3528 27.5713 27.6282 27.9019 27.9566 28.1605 28.1875 28.4821 28.5260 28.5789 28.6579 28.7847 28.8513 28.9871 29.0698 29.3128 29.4506 29.4870 29.6551 29.7725 29.8693 29.9537 30.1188 30.3547 30.4827 30.5724 30.6601 30.7766 30.9234 31.0766 31.1360 31.2556 31.3662 31.4890 31.6959 31.8117 31.9599 32.0733 32.1369 32.2736 32.4165 32.4839 32.6624 32.8258 32.9062 33.0401 33.1829 33.2487 33.3309 33.4668 33.5880 33.9064 34.0389 34.3014 34.3571 34.5802 34.6051 34.7495 34.7860 34.8850 35.2330 35.3237 35.6197 35.7219 35.8272 35.9687 36.0303 36.1725 36.3972 36.4259 36.4784 36.6640 36.7597 36.8048 37.0557 37.0917 37.2265 37.3579 37.3796 37.6280 37.7052 37.8655 37.9821 38.0585 38.2816 38.3737 38.4560 38.6057 38.8142 38.8806 38.9766 39.0318 39.1052 39.1914 39.4539 39.5573 39.6031 39.9032 39.9430 40.0653 40.2099 40.3091 40.4602 40.5752 40.7108 40.8632 40.9622 41.0633 41.1940 41.4831 41.5870 41.7777 41.8313 41.9682 42.1230 42.1989 42.2619 42.3029 42.4476 42.5692 42.7032 42.8375 43.0234 43.2305 43.2631 43.3318 43.5100 43.6748 43.7090 43.8132 43.9202 44.0468 44.2350 44.3453 44.4071 44.4980 44.6803 44.7863 44.8892 45.1618 45.3685 45.4458 45.4892 45.5714 45.7110 45.8072 46.0121 46.1025 46.3538 46.5113 46.5461 46.6811 46.7677 46.8239 47.1120 47.2315 47.4229 47.5999 47.7780 48.0504 48.1824 48.2744 48.4092 48.6483 48.7441 48.8471 48.9238 49.0857 49.2752 49.3727 49.6910 49.7148 49.9190 50.2114 50.3383 50.3981 50.7590 50.8901 51.0160 51.1878 51.3772 51.8575 51.9481 52.1826 52.6529 52.7880 52.8511 53.1211 53.2055 53.4399 53.5819 53.9306 54.4723 54.5622 54.6776 55.1235 55.2356 55.3967 55.7327 55.9191 56.1619 56.3394 56.3930 56.7010 56.8206 56.9689 57.4553 57.5752 57.7004 57.7434 57.8639 58.0508 58.3937 58.7326 58.9253 59.1612 59.4187 59.6999 59.8106 60.0979 60.3582 60.5189 60.8192 61.2969 61.4430 61.6287 61.9721 62.1309 62.4296 62.9200 63.0907 63.2975 63.4273 63.5366 63.8261 63.9411 64.1399 64.5565 64.7335 64.9308 65.2848 65.5703 65.8735 66.0864 66.3144 66.5915 66.7914 66.9192 67.2600 67.4248 67.6274 67.8052 67.9454 68.2358 68.3683 68.6234 69.0293 69.3798 69.4840 69.6929 69.9136 70.0216 70.1931 70.5095 71.0080 71.2516 71.5889 71.9103 72.0405 72.1739 72.2494 72.6227 72.8071 72.9334 73.1203 73.1943 73.5907 73.7258 73.8821 74.2254 74.4621 74.6480 74.9140 75.1314 75.2951 75.3819 75.4983 75.7833 76.1451 76.2000 76.3524 76.6838 76.7074 76.7793 76.9146 77.0070 77.3114 77.4016 77.4079 77.8100 77.9396 78.0887 78.1621 78.3622 78.5706 78.6452 78.7751 78.7921 79.0436 79.1365 79.2599 79.3426 79.4825 79.5324 79.6402 79.7798 79.9253 80.0109 80.1496 80.1671 80.3835 80.5098 80.7737 80.8936 81.0453 81.2231 81.4673 81.6080 81.7631 81.8802 81.9893 82.1494 82.3366 82.3560 82.4635 82.5811 82.6195 82.7289 82.9519 83.0904 83.1061 83.2042 83.2916 83.5264 83.6570 83.7788 84.0067 84.0417 84.2672 84.2819 84.5281 84.5412 84.8658 84.9213 85.0408 85.1900 85.2109 85.3977 85.4433 85.5442 85.6835 85.7349 85.8202 85.9889 86.0804 86.1817 86.2964 86.3298 86.4615 86.6862 86.7394 86.8794 87.0063 87.1289 87.3313 87.4166 87.5322 87.6201 87.7641 87.9471 88.0863 88.1253 88.4688 88.4826 88.7538 88.8504 88.8634 88.9849 89.1429 89.2321 89.3658 89.5149 89.5527 89.7389 89.8347 89.9011 89.9746 90.0488 90.4088 90.6819 90.7554 90.8914 90.9404 90.9902 91.1196 91.3098 91.6406 91.7159 91.9528 92.1541 92.2198 92.3111 92.3681 92.4618 92.6362 92.7242 92.7970 93.0244 93.1115 93.1740 93.3030 93.3869 93.4379 93.5981 93.7107 93.7865 93.8754 93.9583 94.1851 94.2349 94.3293 94.4954 94.5419 94.9505 95.0700 95.1447 95.2550 95.3525 95.4381 95.5153 95.6772 95.7230 95.8296 95.9409 95.9474 96.1297 96.4174 96.4648 96.7915 96.8631 96.8739 97.0183 97.1024 97.1682 97.2953 97.3429 97.5618 97.6424 97.7938 97.8885 97.9658 98.2343 98.3925 98.5221 98.6192 98.7127 98.8399 98.9687 99.1114 99.2219 99.3244 99.5131 99.6940 99.9118 99.9848 100.0771 100.2996 100.4383 100.5493 100.5680 100.8986 101.0550 101.1182 101.2157 101.4924 101.5995 101.7700 101.8760 102.0586 102.1404 102.3664 102.6704 102.7538 102.8145 103.0742 103.4129 103.4680 103.6121 103.7415 104.0261 104.2652 104.3079 104.6140 104.6932 104.8805 105.0975 105.1561 105.3102 105.3977 105.5676 105.6619 105.7168 105.9072 105.9564 106.1382 106.2587 106.3723 106.5251 106.6461 106.8372 106.9332 107.0493 107.3277 107.4017 107.4674 107.5351 107.8398 107.9423 108.1456 108.3467 108.6250 108.6900 108.8007 108.9316 109.0543 109.2064 109.3295 109.3744 109.5114 109.7188 109.7510 109.9084 110.1197 110.1441 110.2756 110.4571 110.6271 110.7924 110.9099 111.2419 111.3524 111.5440 111.7140 111.7706 112.0036 112.2466 112.3361 112.4770 112.7563 112.8873 112.9774 113.1120 113.2876 113.4241 113.6365 113.8719 113.8969 114.2262 114.4506 114.5556 114.6092 114.6661 114.7204 114.8424 114.9743 115.1028 115.1307 115.4128 115.5071 115.6924 116.0359 116.0696 116.1515 116.2683 116.3732 116.5544 116.6930 116.8600 116.9993 117.0620 117.1310 117.3143 117.3196 117.5541 117.6758 117.7262 117.9147 118.0774 118.1983 118.3402 118.4766 118.5651 118.6024 118.6483 118.9057 118.9723 119.1400 119.3253 119.4363 119.6933 119.7329 119.8717 120.0337 120.2999 120.3557 120.4416 120.5810 120.7038 120.9201 121.1030 121.2936 121.3675 121.6114 121.7429 121.9966 122.1323 122.2815 122.5507 122.6912 122.8449 123.0239 123.2767 123.3892 123.4458 123.7182 124.0220 124.3671 124.6409 125.0541 125.3965 125.5075 125.7472 125.9652 126.2358 126.4950 126.6665 126.7801 126.9260 127.3386 127.5989 127.9287 128.2606 128.6271 128.7664 128.8328 129.0849 129.4146 129.5587 129.7415 129.8476 130.0099 130.1437 130.2101 130.3109 130.4166 130.7126 130.7708 130.8862 131.1033 131.2730 131.3000 131.5308 131.6040 131.6779 131.7321 131.9432 132.0150 132.3944 132.7551 133.0663 133.1053 133.4282 133.5927 133.8204 134.1014 134.1979 134.4728 134.7299 134.9392 135.0973 135.2261 135.3179 135.5602 135.8529 136.1348 136.8734 137.0191 137.0806 137.4828 137.7974 138.2517 138.3093 138.5203 138.9300 139.1529 139.3740 139.5603 139.7376 140.1938 140.3730 140.5947 141.1837 141.2602 141.4789 141.5479 141.7414 142.2906 142.7082 143.0568 143.1809 143.8699 143.9489 144.4417 144.4790 144.6798 144.7183 144.8070 144.8854 145.1320 145.2930 145.4289 145.6375 145.7380 145.9305 146.0682 146.1261 146.3227 146.7200 147.0230 147.2509 147.3110 147.6974 147.8595 148.0064 148.2504 148.3692 148.5680 148.7595 149.0125 149.2571 149.3371 149.5307 149.6986 149.8193 149.8488 150.1353 150.4142 150.6567 150.7722 151.0285 151.3611 151.4278 151.5361 151.9062 152.4093 152.8027 152.9928 153.1362 153.4999 153.7444 154.1095 154.5013 154.6008 154.8374 155.0812 155.3425 155.9640 156.0790 156.3504 156.7117 156.8387 157.1731 157.3957 157.5937 157.7060 158.0531 158.1647 158.8655 159.0900 159.2615 159.6985 159.8876 160.1472 160.8184 160.9144 161.1524 162.0576 162.1291 163.2167 163.8962 164.2740 165.3215 165.9941 167.1282 168.8341 170.4719 170.9593 172.7267 173.6066 173.7400 174.9793 177.0325 178.1571 179.2576 180.1527 181.0906 182.4690 185.6089 186.6512 187.6387 187.8214 189.5888 189.8377 192.4325 192.5197 193.8270 195.8827 196.7061 199.3633 202.4319 205.1611 206.8336 207.7537 619.4035 619.6723 622.5546 627.0057 631.1920 631.6440 632.4043 634.3202 634.6217 635.6745 636.1153 637.3623 637.5097 639.4056 640.3718 642.7426 643.6070 644.7857 648.1200 650.6032 651.3195 657.5427 658.5824 1201.7611 1210.3443 1215.4208</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="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.280427 -0.376535 -0.301124 0.064410 -0.034126 -0.028062 -0.249847 -0.261878 -0.247316 0.304472 0.004938 -0.236224 -0.248009 0.064968 0.087825 -0.229267 -0.193807 0.244722 -0.084433 -0.214104 0.273030 -0.226199 -0.174886 -0.076542 -0.102532 -0.184708 0.104567 0.082121 0.084816 0.084257 0.097005 0.088129 0.079603 0.104271 0.111555 0.080504 0.087767 0.094431 0.084419 0.090186 0.097059 0.108124 0.102337 0.130627 0.104138 0.123907 0.124546 0.122342 0.137063 0.123022 0.129105 0.129759</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">8.2804 8.3765 8.3011 5.9356 6.0341 6.0281 6.2498 6.2619 6.2473 5.6955 5.9951 6.2362 6.2480 5.9350 5.9122 6.2293 6.1938 5.7553 6.0844 6.2141 5.7270 6.2262 6.1749 6.0765 6.1025 6.1847 0.8954 0.9179 0.9152 0.9157 0.9030 0.9119 0.9204 0.8957 0.8884 0.9195 0.9122 0.9056 0.9156 0.9098 0.9029 0.8919 0.8977 0.8694 0.8959 0.8761 0.8755 0.8777 0.8629 0.8770 0.8709 0.8702</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">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 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.2804 -0.3765 -0.3011 0.0644 -0.0341 -0.0281 -0.2498 -0.2619 -0.2473 0.3045 0.0049 -0.2362 -0.2480 0.0650 0.0878 -0.2293 -0.1938 0.2447 -0.0844 -0.2141 0.2730 -0.2262 -0.1749 -0.0765 -0.1025 -0.1847 0.1046 0.0821 0.0848 0.0843 0.0970 0.0881 0.0796 0.1043 0.1116 0.0805 0.0878 0.0944 0.0844 0.0902 0.0971 0.1081 0.1023 0.1306 0.1041 0.1239 0.1245 0.1223 0.1371 0.1230 0.1291 0.1298</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1163 2.1195 2.1130 3.8112 3.7984 3.7914 3.9067 3.8988 3.8565 4.2420 3.6613 3.9388 3.9415 3.8642 3.6322 3.9692 4.0407 3.8205 3.9403 4.0644 3.7852 4.0452 3.8999 3.9354 3.9006 3.9462 1.0226 1.0349 1.0068 1.0024 1.0063 1.0033 1.0029 1.0225 0.9957 1.0096 0.9960 1.0024 1.0094 0.9982 1.0040 0.9864 1.0107 1.0204 1.0112 0.9993 1.0121 1.0151 1.0084 0.9985 0.9982 0.9964</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1163 2.1195 2.1130 3.8112 3.7984 3.7914 3.9067 3.8988 3.8565 4.2420 3.6613 3.9388 3.9415 3.8642 3.6322 3.9692 4.0407 3.8205 3.9403 4.0644 3.7852 4.0452 3.8999 3.9354 3.9006 3.9462 1.0226 1.0349 1.0068 1.0024 1.0063 1.0033 1.0029 1.0225 0.9957 1.0096 0.9960 1.0024 1.0094 0.9982 1.0040 0.9864 1.0107 1.0204 1.0112 0.9993 1.0121 1.0151 1.0084 0.9985 0.9982 0.9964</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="54">1.1219 0.9105 1.9668 0.9478 0.9822 0.9709 0.8906 0.9285 0.9573 0.8867 0.9350 1.0013 1.0160 1.0178 0.9931 0.9902 0.9938 0.9933 0.9886 0.9880 1.8329 1.0095 0.9525 0.9669 1.0058 0.9858 0.9828 1.0016 0.9893 0.9844 0.9148 0.9657 1.0242 1.3541 1.3996 1.3882 0.9610 1.4613 0.9736 1.4395 1.4314 0.9756 0.9718 1.4088 1.3471 1.4562 0.9749 1.4178 0.9650 1.4222 0.9784 1.4094 0.9731 0.9841</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028511096</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.875203739250</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-32.33907 31.68156 -0.65751 -2.93675 2.74839 -0.18836 2.05822 -2.40323 -0.34501</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.76605</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.94714</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
