<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.279054"
                        y3="-1.691552"
                        z3="-1.183496"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.222086"
                        y3="-1.199923"
                        z3="0.996977"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.709758"
                        y3="-2.29916"
                        z3="1.2688"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.011516"
                        y3="-0.087793"
                        z3="-2.649976"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.041538"
                        y3="-1.430939"
                        z3="-0.771801"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.055369"
                        y3="-0.034495"
                        z3="0.674658"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.179727"
                        y3="1.021537"
                        z3="0.089778"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.040809"
                        y3="-0.436555"
                        z3="-0.370024"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.489245"
                        y3="-0.059426"
                        z3="0.194763"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.920719"
                        y3="-0.450688"
                        z3="2.119524"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.094956"
                        y3="1.688875"
                        z3="0.845948"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.779738"
                        y3="-1.138466"
                        z3="-0.063939"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.137908"
                        y3="2.435117"
                        z3="0.29206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.019257"
                        y3="-2.328555"
                        z3="-1.099405"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.089364"
                        y3="3.098587"
                        z3="1.131408"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.019154"
                        y3="2.670357"
                        z3="-1.18312"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.64948"
                        y3="-0.257951"
                        z3="0.384973"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.458059"
                        y3="0.382053"
                        z3="-0.767441"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.6314"
                        y3="0.13421"
                        z3="1.425975"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.183622"
                        y3="1.605107"
                        z3="-1.19482"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.630046"
                        y3="1.130798"
                        z3="0.834754"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.932543"
                        y3="2.203697"
                        z3="-0.002131"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.762097"
                        y3="-1.451569"
                        z3="0.425622"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.429632"
                        y3="-0.350092"
                        z3="-1.555697"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.654181"
                        y3="1.646902"
                        z3="-0.660651"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.431596"
                        y3="-0.648553"
                        z3="-1.358533"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.913106"
                        y3="-1.061333"
                        z3="0.28145"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.579082"
                        y3="0.248688"
                        z3="-0.847987"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.104521"
                        y3="0.616035"
                        z3="0.791772"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.901383"
                        y3="-0.431618"
                        z3="2.489795"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.295133"
                        y3="-1.466527"
                        z3="2.255304"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.52673"
                        y3="0.208265"
                        z3="2.744311"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.090427"
                        y3="1.565136"
                        z3="1.922908"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.017887"
                        y3="-3.126041"
                        z3="-0.354995"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.137581"
                        y3="-2.751348"
                        z3="-2.089374"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.240528"
                        y3="2.918945"
                        z3="2.194917"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.075318"
                        y3="4.179397"
                        z3="0.969292"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.905979"
                        y3="2.728839"
                        z3="0.868039"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.011227"
                        y3="2.439944"
                        z3="-1.535254"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.198992"
                        y3="3.721333"
                        z3="-1.425131"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.704914"
                        y3="2.065705"
                        z3="-1.77224"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.138395"
                        y3="-0.749083"
                        z3="1.820422"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.099591"
                        y3="0.57418"
                        z3="2.275923"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.489423"
                        y3="2.330958"
                        z3="-1.625509"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.87857"
                        y3="1.349589"
                        z3="-2.001352"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.346659"
                        y3="0.59204"
                        z3="0.207847"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.207617"
                        y3="1.596147"
                        z3="1.634875"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.225631"
                        y3="2.748365"
                        z3="0.631021"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.659241"
                        y3="2.937835"
                        z3="-0.353323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.2791,-1.6916,-1.1835;1.2221,-1.1999,.997;-1.7098,-2.2992,1.2688;-1.0115,-.0878,-2.65;-1.0415,-1.4309,-.7718;4.0554,-.0345,.6747;3.1797,1.0215,.0898;3.0408,-.4366,-.37;5.4892,-.0594,.1948;3.9207,-.4507,2.1195;2.095,1.6889,.8459;1.7797,-1.1385,-.0639;1.1379,2.4351,.2921;.0193,-2.3286,-1.0994;.0894,3.0986,1.1314;1.0192,2.6704,-1.1831;-2.6495,-.258,.385;-2.4581,.3821,-.7674;-3.6314,.1342,1.426;-3.1836,1.6051,-1.1948;-4.63,1.1308,.8348;-3.9325,2.2037,-.0021;-1.7621,-1.4516,.4256;-1.4296,-.3501,-1.5557;3.6542,1.6469,-.6607;3.4316,-.6486,-1.3585;5.9131,-1.0613,.2814;5.5791,.2487,-.848;6.1045,.616,.7918;2.9014,-.4316,2.4898;4.2951,-1.4665,2.2553;4.5267,.2083,2.7443;2.0904,1.5651,1.9229;.0179,-3.126,-.355;-.1376,-2.7513,-2.0894;.2405,2.9189,2.1949;.0753,4.1794,.9693;-.906,2.7288,.868;.0112,2.4399,-1.5353;1.199,3.7213,-1.4251;1.7049,2.0657,-1.7722;-4.1384,-.7491,1.8204;-3.0996,.5742,2.2759;-2.4894,2.331,-1.6255;-3.8786,1.3496,-2.0014;-5.3467,.592,.2078;-5.2076,1.5961,1.6349;-3.2256,2.7484,.631;-4.6592,2.9378,-.3533;</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">1451</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">178</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1094</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2230.8435239840 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.192e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.265 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">0.247 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.521 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.27905356"
                                 y3="-1.69155232"
                                 z3="-1.1834958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.22208585"
                                 y3="-1.19992328"
                                 z3="0.99697728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.70975821"
                                 y3="-2.29916"
                                 z3="1.26879966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.01151598"
                                 y3="-0.08779263"
                                 z3="-2.64997621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.04153823"
                                 y3="-1.43093937"
                                 z3="-0.77180106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.05536906"
                                 y3="-0.03449507"
                                 z3="0.67465823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.17972676"
                                 y3="1.02153735"
                                 z3="0.08977796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.04080941"
                                 y3="-0.43655547"
                                 z3="-0.3700237">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.48924522"
                                 y3="-0.05942636"
                                 z3="0.19476337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.9207194"
                                 y3="-0.45068751"
                                 z3="2.11952433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.09495594"
                                 y3="1.68887456"
                                 z3="0.8459477">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.77973768"
                                 y3="-1.13846575"
                                 z3="-0.063939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.13790844"
                                 y3="2.43511744"
                                 z3="0.29206042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.01925745"
                                 y3="-2.32855537"
                                 z3="-1.09940499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.08936402"
                                 y3="3.09858696"
                                 z3="1.13140815">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.01915388"
                                 y3="2.67035731"
                                 z3="-1.18312029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.64948"
                                 y3="-0.25795096"
                                 z3="0.38497328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.45805931"
                                 y3="0.38205262"
                                 z3="-0.76744075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.63139991"
                                 y3="0.13420982"
                                 z3="1.42597469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.18362231"
                                 y3="1.6051073"
                                 z3="-1.19481982">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.63004554"
                                 y3="1.13079795"
                                 z3="0.83475401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.93254284"
                                 y3="2.20369745"
                                 z3="-0.00213125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.76209663"
                                 y3="-1.45156935"
                                 z3="0.42562231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.42963199"
                                 y3="-0.35009229"
                                 z3="-1.55569654">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.65418091"
                                 y3="1.64690207"
                                 z3="-0.66065052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.4315956"
                                 y3="-0.64855298"
                                 z3="-1.35853298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.91310643"
                                 y3="-1.06133279"
                                 z3="0.2814501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.57908168"
                                 y3="0.24868783"
                                 z3="-0.84798734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.10452092"
                                 y3="0.61603545"
                                 z3="0.7917725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.90138251"
                                 y3="-0.4316176"
                                 z3="2.48979487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.2951332"
                                 y3="-1.46652735"
                                 z3="2.25530382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.52672974"
                                 y3="0.20826457"
                                 z3="2.74431128">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.0904271"
                                 y3="1.56513597"
                                 z3="1.92290823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.01788705"
                                 y3="-3.12604075"
                                 z3="-0.35499462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.13758148"
                                 y3="-2.75134845"
                                 z3="-2.08937401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.24052842"
                                 y3="2.91894458"
                                 z3="2.19491664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.07531828"
                                 y3="4.17939746"
                                 z3="0.96929244">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.90597905"
                                 y3="2.72883864"
                                 z3="0.86803873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.01122736"
                                 y3="2.43994409"
                                 z3="-1.53525404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.19899152"
                                 y3="3.72133284"
                                 z3="-1.42513101">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.70491383"
                                 y3="2.06570451"
                                 z3="-1.77224048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.13839514"
                                 y3="-0.74908299"
                                 z3="1.82042249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.09959087"
                                 y3="0.57417951"
                                 z3="2.27592269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.48942317"
                                 y3="2.33095799"
                                 z3="-1.62550947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.87857001"
                                 y3="1.34958876"
                                 z3="-2.00135246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.34665919"
                                 y3="0.59204021"
                                 z3="0.20784734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.20761678"
                                 y3="1.59614699"
                                 z3="1.63487457">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.22563077"
                                 y3="2.74836512"
                                 z3="0.63102089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.65924094"
                                 y3="2.93783462"
                                 z3="-0.35332278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H25NO4">
                           <atomArray count="19 25 1 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.2791,-1.6916,-1.1835;1.2221,-1.1999,.997;-1.7098,-2.2992,1.2688;-1.0115,-.0878,-2.65;-1.0415,-1.4309,-.7718;4.0554,-.0345,.6747;3.1797,1.0215,.0898;3.0408,-.4366,-.37;5.4892,-.0594,.1948;3.9207,-.4507,2.1195;2.095,1.6889,.8459;1.7797,-1.1385,-.0639;1.1379,2.4351,.2921;.0193,-2.3286,-1.0994;.0894,3.0986,1.1314;1.0192,2.6704,-1.1831;-2.6495,-.258,.385;-2.4581,.3821,-.7674;-3.6314,.1342,1.426;-3.1836,1.6051,-1.1948;-4.63,1.1308,.8348;-3.9325,2.2037,-.0021;-1.7621,-1.4516,.4256;-1.4296,-.3501,-1.5557;3.6542,1.6469,-.6607;3.4316,-.6486,-1.3585;5.9131,-1.0613,.2815;5.5791,.2487,-.848;6.1045,.616,.7918;2.9014,-.4316,2.4898;4.2951,-1.4665,2.2553;4.5267,.2083,2.7443;2.0904,1.5651,1.9229;.0179,-3.126,-.355;-.1376,-2.7513,-2.0894;.2405,2.9189,2.1949;.0753,4.1794,.9693;-.906,2.7288,.868;.0112,2.4399,-1.5353;1.199,3.7213,-1.4251;1.7049,2.0657,-1.7722;-4.1384,-.7491,1.8204;-3.0996,.5742,2.2759;-2.4894,2.331,-1.6255;-3.8786,1.3496,-2.0014;-5.3467,.592,.2078;-5.2076,1.5961,1.6349;-3.2256,2.7484,.631;-4.6592,2.9378,-.3533;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.279054"
                        y3="-1.691552"
                        z3="-1.183496"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.222086"
                        y3="-1.199923"
                        z3="0.996977"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.709758"
                        y3="-2.29916"
                        z3="1.2688"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.011516"
                        y3="-0.087793"
                        z3="-2.649976"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.041538"
                        y3="-1.430939"
                        z3="-0.771801"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.055369"
                        y3="-0.034495"
                        z3="0.674658"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.179727"
                        y3="1.021537"
                        z3="0.089778"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.040809"
                        y3="-0.436555"
                        z3="-0.370024"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.489245"
                        y3="-0.059426"
                        z3="0.194763"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.920719"
                        y3="-0.450688"
                        z3="2.119524"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.094956"
                        y3="1.688875"
                        z3="0.845948"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.779738"
                        y3="-1.138466"
                        z3="-0.063939"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.137908"
                        y3="2.435117"
                        z3="0.29206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.019257"
                        y3="-2.328555"
                        z3="-1.099405"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.089364"
                        y3="3.098587"
                        z3="1.131408"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.019154"
                        y3="2.670357"
                        z3="-1.18312"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.64948"
                        y3="-0.257951"
                        z3="0.384973"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.458059"
                        y3="0.382053"
                        z3="-0.767441"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.6314"
                        y3="0.13421"
                        z3="1.425975"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.183622"
                        y3="1.605107"
                        z3="-1.19482"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.630046"
                        y3="1.130798"
                        z3="0.834754"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.932543"
                        y3="2.203697"
                        z3="-0.002131"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.762097"
                        y3="-1.451569"
                        z3="0.425622"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.429632"
                        y3="-0.350092"
                        z3="-1.555697"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.654181"
                        y3="1.646902"
                        z3="-0.660651"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.431596"
                        y3="-0.648553"
                        z3="-1.358533"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.913106"
                        y3="-1.061333"
                        z3="0.28145"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.579082"
                        y3="0.248688"
                        z3="-0.847987"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.104521"
                        y3="0.616035"
                        z3="0.791772"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.901383"
                        y3="-0.431618"
                        z3="2.489795"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.295133"
                        y3="-1.466527"
                        z3="2.255304"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.52673"
                        y3="0.208265"
                        z3="2.744311"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.090427"
                        y3="1.565136"
                        z3="1.922908"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.017887"
                        y3="-3.126041"
                        z3="-0.354995"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.137581"
                        y3="-2.751348"
                        z3="-2.089374"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.240528"
                        y3="2.918945"
                        z3="2.194917"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.075318"
                        y3="4.179397"
                        z3="0.969292"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.905979"
                        y3="2.728839"
                        z3="0.868039"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.011227"
                        y3="2.439944"
                        z3="-1.535254"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.198992"
                        y3="3.721333"
                        z3="-1.425131"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.704914"
                        y3="2.065705"
                        z3="-1.77224"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.138395"
                        y3="-0.749083"
                        z3="1.820422"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.099591"
                        y3="0.57418"
                        z3="2.275923"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.489423"
                        y3="2.330958"
                        z3="-1.625509"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.87857"
                        y3="1.349589"
                        z3="-2.001352"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.346659"
                        y3="0.59204"
                        z3="0.207847"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.207617"
                        y3="1.596147"
                        z3="1.634875"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.225631"
                        y3="2.748365"
                        z3="0.631021"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.659241"
                        y3="2.937835"
                        z3="-0.353323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.2791,-1.6916,-1.1835;1.2221,-1.1999,.997;-1.7098,-2.2992,1.2688;-1.0115,-.0878,-2.65;-1.0415,-1.4309,-.7718;4.0554,-.0345,.6747;3.1797,1.0215,.0898;3.0408,-.4366,-.37;5.4892,-.0594,.1948;3.9207,-.4507,2.1195;2.095,1.6889,.8459;1.7797,-1.1385,-.0639;1.1379,2.4351,.2921;.0193,-2.3286,-1.0994;.0894,3.0986,1.1314;1.0192,2.6704,-1.1831;-2.6495,-.258,.385;-2.4581,.3821,-.7674;-3.6314,.1342,1.426;-3.1836,1.6051,-1.1948;-4.63,1.1308,.8348;-3.9325,2.2037,-.0021;-1.7621,-1.4516,.4256;-1.4296,-.3501,-1.5557;3.6542,1.6469,-.6607;3.4316,-.6486,-1.3585;5.9131,-1.0613,.2814;5.5791,.2487,-.848;6.1045,.616,.7918;2.9014,-.4316,2.4898;4.2951,-1.4665,2.2553;4.5267,.2083,2.7443;2.0904,1.5651,1.9229;.0179,-3.126,-.355;-.1376,-2.7513,-2.0894;.2405,2.9189,2.1949;.0753,4.1794,.9693;-.906,2.7288,.868;.0112,2.4399,-1.5353;1.199,3.7213,-1.4251;1.7049,2.0657,-1.7722;-4.1384,-.7491,1.8204;-3.0996,.5742,2.2759;-2.4894,2.331,-1.6255;-3.8786,1.3496,-2.0014;-5.3467,.592,.2078;-5.2076,1.5961,1.6349;-3.2256,2.7484,.631;-4.6592,2.9378,-.3533;</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">-1094.84880641</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2230.84352398</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3325.69233040</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5923.82231187</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2598.12998147</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.95274530</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.10393889</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00435267</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">89.000089696548</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">89.000089696548</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">178.000179393096</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.975564911700</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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102.6877 102.7958 103.1548 103.3627 103.4145 103.5887 103.6572 103.8280 104.0178 104.1402 104.2631 104.5246 104.5872 104.6500 104.8930 104.9132 105.1926 105.4253 105.7687 105.9302 106.0218 106.0507 106.1004 106.7972 106.9177 107.1375 107.3735 107.4061 107.5740 107.8071 108.0635 108.1648 108.3860 108.4943 108.7211 108.8321 109.0179 109.2295 109.3246 109.5198 109.6470 109.9520 110.1560 110.2471 110.4608 110.5569 110.6531 110.7613 110.8549 110.9886 111.0068 111.3665 111.4338 111.4744 111.7218 111.8735 111.9910 112.0873 112.3428 112.5046 112.6263 112.7507 112.8490 113.1440 113.3234 113.4642 113.6567 113.7720 113.8138 114.1395 114.2692 114.2897 114.5220 114.6233 114.8310 114.8793 115.1201 115.2203 115.3119 115.3392 115.5218 115.7299 115.8281 115.9809 116.1543 116.2036 116.3637 116.5101 116.6041 116.6445 116.8703 117.1321 117.2683 117.4794 117.5197 117.7283 117.7946 117.9894 118.0613 118.2032 118.3349 118.5230 118.6111 118.7972 119.0122 119.2230 119.4014 119.6278 119.7452 120.1071 120.1732 120.5667 120.6470 120.7719 120.9711 121.2171 121.2763 121.3836 121.7098 122.2856 122.3122 122.4018 122.6296 122.8078 122.9764 123.1728 123.6605 123.8429 123.8902 124.1075 124.4584 124.8056 125.0310 125.1189 125.6155 125.7546 126.0872 126.1884 126.2734 126.5090 126.5863 126.7486 126.9793 127.3269 127.4231 128.0079 128.2260 128.2493 128.4694 128.9179 128.9930 129.0338 129.2539 129.5317 129.9849 130.0846 130.1210 130.2965 130.5352 130.5574 130.8579 131.0387 131.4013 131.4743 131.7373 131.9402 132.2186 132.4493 132.7899 132.8801 133.3665 133.6161 133.7618 133.9396 134.1613 134.2534 134.4791 134.5660 134.8232 134.9816 135.2764 135.5411 135.9642 136.0158 136.1354 136.5809 136.8858 137.3458 137.5733 137.7913 137.9981 138.5152 138.6716 139.0100 139.1750 139.3107 139.5259 139.6446 140.2904 140.4475 140.5441 140.7287 140.9728 141.3308 141.3892 141.7452 142.0934 142.2599 142.4029 142.4515 142.9028 143.0937 143.3850 143.6417 143.6619 144.1903 144.4994 144.5865 144.9995 145.1067 145.1470 145.3589 145.5136 145.5479 145.6641 145.8822 146.0508 146.1203 146.3778 146.6008 146.7860 146.8919 147.1567 147.4516 147.7293 147.8801 148.1871 148.4816 148.5579 148.6567 149.1645 149.3108 149.5511 149.6997 149.9853 150.1691 150.2922 150.3650 150.4936 150.5150 150.8341 151.0625 151.1521 151.3252 151.3758 151.4659 151.8190 152.0443 152.4062 152.5756 152.6529 153.0503 153.3171 153.5445 153.7150 154.0527 154.3952 154.4973 154.7617 155.1246 155.2216 155.5421 155.6852 155.9058 156.2912 156.4258 156.8012 157.2123 157.5043 157.5865 157.7309 157.8575 158.0249 158.4546 158.8297 158.9865 159.3402 159.4494 159.6827 160.0392 160.2792 160.4635 160.6524 160.8322 161.2577 161.4706 161.8360 162.2747 163.4998 165.0276 166.4074 167.1032 167.1570 169.1952 170.5272 172.4112 172.7141 173.4059 174.0253 176.3311 176.9830 177.0936 177.2727 179.2498 180.0557 181.2061 182.4040 182.5489 183.2230 186.6428 187.1329 188.3734 188.4016 189.2692 190.1400 192.8876 193.1380 193.4554 196.3806 197.1484 197.4572 197.6123 199.8176 200.2439 205.4844 206.8033 618.6896 622.6412 625.9683 633.4942 636.2665 637.6448 639.6160 639.8647 641.1146 642.1660 642.8558 643.3814 644.2023 645.3267 646.8870 647.8287 650.0732 650.7599 651.5468 902.9145 1200.2140 1201.9814 1202.5276 1210.3972</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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.263512 -0.378608 -0.305280 -0.315841 -0.112557 0.142819 -0.067662 -0.099998 -0.242012 -0.275439 -0.158039 0.348950 -0.029282 0.084745 -0.176799 -0.244979 -0.038759 -0.138859 -0.078204 -0.089006 -0.129356 -0.146354 0.274885 0.226648 0.090084 0.082204 0.090758 0.071479 0.088483 0.102651 0.086871 0.087834 0.088436 0.126567 0.121080 0.083724 0.090538 0.032613 0.064173 0.100447 0.090620 0.095409 0.094511 0.101844 0.101042 0.074352 0.080143 0.082462 0.084173</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">8.2635 8.3786 8.3053 8.3158 7.1126 5.8572 6.0677 6.1000 6.2420 6.2754 6.1580 5.6511 6.0293 5.9153 6.1768 6.2450 6.0388 6.1389 6.0782 6.0890 6.1294 6.1464 5.7251 5.7734 0.9099 0.9178 0.9092 0.9285 0.9115 0.8973 0.9131 0.9122 0.9116 0.8734 0.8789 0.9163 0.9095 0.9674 0.9358 0.8996 0.9094 0.9046 0.9055 0.8982 0.8990 0.9256 0.9199 0.9175 0.9158</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="49">-0.2635 -0.3786 -0.3053 -0.3158 -0.1126 0.1428 -0.0677 -0.1000 -0.2420 -0.2754 -0.1580 0.3489 -0.0293 0.0847 -0.1768 -0.2450 -0.0388 -0.1389 -0.0782 -0.0890 -0.1294 -0.1464 0.2749 0.2266 0.0901 0.0822 0.0908 0.0715 0.0885 0.1027 0.0869 0.0878 0.0884 0.1266 0.1211 0.0837 0.0905 0.0326 0.0642 0.1004 0.0906 0.0954 0.0945 0.1018 0.1010 0.0744 0.0801 0.0825 0.0842</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1258 2.1032 2.2094 2.1932 3.0764 3.7506 3.8795 3.8454 3.8993 3.9060 3.8880 4.1600 3.7446 3.9228 3.9378 3.9466 3.5701 3.6183 3.9148 3.9104 3.8905 3.8939 4.2548 4.2596 1.0048 1.0312 1.0051 1.0067 1.0046 1.0235 1.0043 0.9981 1.0153 1.0147 0.9943 1.0144 1.0011 1.0072 1.0173 0.9993 1.0114 1.0198 1.0081 1.0109 1.0099 1.0090 1.0121 1.0043 1.0134</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1258 2.1032 2.2094 2.1932 3.0764 3.7506 3.8795 3.8454 3.8993 3.9060 3.8880 4.1600 3.7446 3.9228 3.9378 3.9466 3.5701 3.6183 3.9148 3.9104 3.8905 3.8939 4.2548 4.2596 1.0048 1.0312 1.0051 1.0067 1.0046 1.0235 1.0043 0.9981 1.0153 1.0147 0.9943 1.0144 1.0011 1.0072 1.0173 0.9993 1.0114 1.0198 1.0081 1.0109 1.0099 1.0090 1.0121 1.0043 1.0134</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -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="51">1.1264 0.9250 1.9130 2.1308 2.1231 0.9225 1.1019 1.1075 0.9536 0.9141 0.9348 0.9320 0.8655 0.9816 1.0140 1.0067 1.0252 0.9955 0.9827 0.9948 0.9955 0.9859 0.9934 1.8534 0.9879 0.9696 0.9481 0.9860 0.9764 1.0014 0.9940 0.9787 0.9880 0.9890 1.0033 1.6972 0.9873 0.9314 0.9848 0.9393 0.9247 0.9987 0.9909 0.9220 1.0057 0.9846 0.9184 1.0058 1.0101 1.0076 1.0108</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 13 1 11 2 22 3 23 4 13 4 22 4 23 5 6 5 7 5 8 5 9 6 7 6 10 6 24 7 11 7 25 8 26 8 27 8 28 9 29 9 30 9 31 10 12 10 32 12 14 12 15 13 33 13 34 14 35 14 36 14 37 15 38 15 39 15 40 16 17 16 18 16 22 17 19 17 23 18 20 18 41 18 42 19 21 19 43 19 44 20 21 20 45 20 46 21 47 21 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028045075</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.876851486454</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">6.94614 -7.34777 -0.40163 19.92496 -19.02034 0.90462 6.78061 -6.92042 -0.13981</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.99960</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.54078</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
