<?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="-0.373475"
                        y3="1.557352"
                        z3="-0.097383"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.798331"
                        y3="1.968631"
                        z3="-1.778692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.895812"
                        y3="2.287524"
                        z3="1.10496"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.201393"
                        y3="-0.612365"
                        z3="-1.961255"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.830502"
                        y3="1.1337"
                        z3="-0.590126"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.983643"
                        y3="1.217294"
                        z3="0.337727"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.665208"
                        y3="0.009111"
                        z3="-0.476455"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.53675"
                        y3="0.787695"
                        z3="0.170778"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.505016"
                        y3="2.455052"
                        z3="-0.349811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.549555"
                        y3="1.026425"
                        z3="1.725847"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.992529"
                        y3="-1.362029"
                        z3="-0.006846"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.578203"
                        y3="1.504515"
                        z3="-0.692432"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.17604"
                        y3="-2.416959"
                        z3="-0.027996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.738565"
                        y3="2.009699"
                        z3="-0.851731"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.630175"
                        y3="-3.755961"
                        z3="0.470824"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.768457"
                        y3="-2.378318"
                        z3="-0.539654"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.542358"
                        y3="0.037664"
                        z3="0.490956"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.05304"
                        y3="-0.809468"
                        z3="-0.414258"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.67742"
                        y3="-0.251098"
                        z3="1.40281"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.549636"
                        y3="-2.188001"
                        z3="-0.650907"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.411835"
                        y3="-1.506779"
                        z3="0.926632"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.442255"
                        y3="-2.615608"
                        z3="0.51589"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.762755"
                        y3="1.304134"
                        z3="0.432266"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.919335"
                        y3="-0.152361"
                        z3="-1.117272"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.738191"
                        y3="0.162412"
                        z3="-1.551045"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.090389"
                        y3="0.332255"
                        z3="1.047242"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.138258"
                        y3="2.562366"
                        z3="-1.367081"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.595418"
                        y3="2.417949"
                        z3="-0.389036"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.227273"
                        y3="3.354038"
                        z3="0.203882"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.151639"
                        y3="0.139277"
                        z3="2.218798"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.321117"
                        y3="1.888811"
                        z3="2.354122"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.636129"
                        y3="0.924764"
                        z3="1.687926"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.004051"
                        y3="-1.506986"
                        z3="0.363522"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.013512"
                        y3="3.014303"
                        z3="-0.5319"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.512175"
                        y3="2.014338"
                        z3="-1.916846"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.65211"
                        y3="-3.731091"
                        z3="0.847167"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.58204"
                        y3="-4.505962"
                        z3="-0.322575"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.983383"
                        y3="-4.114202"
                        z3="1.275784"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.614778"
                        y3="-3.15769"
                        z3="-1.289608"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.495412"
                        y3="-1.431887"
                        z3="-0.997424"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.056537"
                        y3="-2.581564"
                        z3="0.265054"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.352605"
                        y3="0.605898"
                        z3="1.453849"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.295609"
                        y3="-0.386443"
                        z3="2.420118"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.710473"
                        y3="-2.875053"
                        z3="-0.781067"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.103884"
                        y3="-2.216633"
                        z3="-1.594746"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.047117"
                        y3="-1.249551"
                        z3="0.074144"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.07923"
                        y3="-1.863283"
                        z3="1.712543"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.81315"
                        y3="-2.881306"
                        z3="1.370468"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.99522"
                        y3="-3.516857"
                        z3="0.247326"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" 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:-.3735,1.5574,-.0974;-1.7983,1.9686,-1.7787;2.8958,2.2875,1.105;1.2014,-.6124,-1.9613;1.8305,1.1337,-.5901;-3.9836,1.2173,.3377;-3.6652,.0091,-.4765;-2.5368,.7877,.1708;-4.505,2.4551,-.3498;-4.5496,1.0264,1.7258;-3.9925,-1.362,-.0068;-1.5782,1.5045,-.6924;-3.176,-2.417,-.028;.7386,2.0097,-.8517;-3.6302,-3.756,.4708;-1.7685,-2.3783,-.5397;3.5424,.0377,.491;3.053,-.8095,-.4143;4.6774,-.2511,1.4028;3.5496,-2.188,-.6509;5.4118,-1.5068,.9266;4.4423,-2.6156,.5159;2.7628,1.3041,.4323;1.9193,-.1524,-1.1173;-3.7382,.1624,-1.551;-2.0904,.3323,1.0472;-4.1383,2.5624,-1.3671;-5.5954,2.4179,-.389;-4.2273,3.354,.2039;-4.1516,.1393,2.2188;-4.3211,1.8888,2.3541;-5.6361,.9248,1.6879;-5.0041,-1.507,.3635;1.0135,3.0143,-.5319;.5122,2.0143,-1.9168;-4.6521,-3.7311,.8472;-3.582,-4.506,-.3226;-2.9834,-4.1142,1.2758;-1.6148,-3.1577,-1.2896;-1.4954,-1.4319,-.9974;-1.0565,-2.5816,.2651;5.3526,.6059,1.4538;4.2956,-.3864,2.4201;2.7105,-2.8751,-.7811;4.1039,-2.2166,-1.5947;6.0471,-1.2496,.0741;6.0792,-1.8633,1.7125;3.8131,-2.8813,1.3705;4.9952,-3.5169,.2473;</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">2110.5063517462 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">1.484e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.320 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">0.360 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.692 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.373475"
                                 y3="1.55735175"
                                 z3="-0.09738332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.79833127"
                                 y3="1.9686309"
                                 z3="-1.77869214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.89581182"
                                 y3="2.28752376"
                                 z3="1.10495954">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.2013926"
                                 y3="-0.61236526"
                                 z3="-1.96125501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.83050191"
                                 y3="1.13370034"
                                 z3="-0.59012626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.98364321"
                                 y3="1.21729382"
                                 z3="0.33772714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.66520778"
                                 y3="0.00911056"
                                 z3="-0.47645543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.53674966"
                                 y3="0.78769487"
                                 z3="0.17077821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.50501591"
                                 y3="2.45505154"
                                 z3="-0.34981051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.54955474"
                                 y3="1.02642487"
                                 z3="1.72584729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.99252904"
                                 y3="-1.36202949"
                                 z3="-0.00684572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.57820333"
                                 y3="1.50451486"
                                 z3="-0.69243225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.17603957"
                                 y3="-2.41695857"
                                 z3="-0.02799608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.7385648"
                                 y3="2.00969946"
                                 z3="-0.85173145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.63017489"
                                 y3="-3.75596112"
                                 z3="0.47082404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.768457"
                                 y3="-2.378318"
                                 z3="-0.53965358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.54235792"
                                 y3="0.03766429"
                                 z3="0.49095608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.05303953"
                                 y3="-0.80946828"
                                 z3="-0.41425797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.67742049"
                                 y3="-0.25109836"
                                 z3="1.40281029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.54963553"
                                 y3="-2.18800073"
                                 z3="-0.65090691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.41183529"
                                 y3="-1.50677865"
                                 z3="0.92663249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.44225507"
                                 y3="-2.61560823"
                                 z3="0.51589012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.76275456"
                                 y3="1.3041338"
                                 z3="0.43226611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.91933518"
                                 y3="-0.15236131"
                                 z3="-1.11727219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.73819062"
                                 y3="0.16241168"
                                 z3="-1.55104506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.09038905"
                                 y3="0.33225507"
                                 z3="1.0472424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.13825761"
                                 y3="2.56236604"
                                 z3="-1.3670812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.59541809"
                                 y3="2.41794856"
                                 z3="-0.38903563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.22727263"
                                 y3="3.35403777"
                                 z3="0.20388198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.15163875"
                                 y3="0.13927654"
                                 z3="2.21879788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.32111712"
                                 y3="1.88881065"
                                 z3="2.35412189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.63612852"
                                 y3="0.92476441"
                                 z3="1.68792631">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.00405072"
                                 y3="-1.50698607"
                                 z3="0.36352218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.01351228"
                                 y3="3.01430301"
                                 z3="-0.53189969">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.51217523"
                                 y3="2.0143384"
                                 z3="-1.91684577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.65211026"
                                 y3="-3.73109146"
                                 z3="0.84716695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.58204021"
                                 y3="-4.50596153"
                                 z3="-0.32257522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.98338295"
                                 y3="-4.11420236"
                                 z3="1.27578381">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.61477753"
                                 y3="-3.15769014"
                                 z3="-1.28960845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.49541221"
                                 y3="-1.43188726"
                                 z3="-0.99742399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.05653696"
                                 y3="-2.58156402"
                                 z3="0.26505413">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.35260521"
                                 y3="0.60589831"
                                 z3="1.45384947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.29560897"
                                 y3="-0.38644265"
                                 z3="2.42011824">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.71047274"
                                 y3="-2.8750527"
                                 z3="-0.7810666">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.10388381"
                                 y3="-2.21663274"
                                 z3="-1.59474618">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.04711697"
                                 y3="-1.2495509"
                                 z3="0.07414438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.07922964"
                                 y3="-1.8632825"
                                 z3="1.71254264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.81315033"
                                 y3="-2.8813057"
                                 z3="1.3704679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.99522011"
                                 y3="-3.51685714"
                                 z3="0.24732592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" 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 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" 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:-.3735,1.5574,-.0974;-1.7983,1.9686,-1.7787;2.8958,2.2875,1.105;1.2014,-.6124,-1.9613;1.8305,1.1337,-.5901;-3.9836,1.2173,.3377;-3.6652,.0091,-.4765;-2.5367,.7877,.1708;-4.505,2.4551,-.3498;-4.5496,1.0264,1.7258;-3.9925,-1.362,-.0068;-1.5782,1.5045,-.6924;-3.176,-2.417,-.028;.7386,2.0097,-.8517;-3.6302,-3.756,.4708;-1.7685,-2.3783,-.5397;3.5424,.0377,.491;3.053,-.8095,-.4143;4.6774,-.2511,1.4028;3.5496,-2.188,-.6509;5.4118,-1.5068,.9266;4.4423,-2.6156,.5159;2.7628,1.3041,.4323;1.9193,-.1524,-1.1173;-3.7382,.1624,-1.551;-2.0904,.3323,1.0472;-4.1383,2.5624,-1.3671;-5.5954,2.4179,-.389;-4.2273,3.354,.2039;-4.1516,.1393,2.2188;-4.3211,1.8888,2.3541;-5.6361,.9248,1.6879;-5.0041,-1.507,.3635;1.0135,3.0143,-.5319;.5122,2.0143,-1.9168;-4.6521,-3.7311,.8472;-3.582,-4.506,-.3226;-2.9834,-4.1142,1.2758;-1.6148,-3.1577,-1.2896;-1.4954,-1.4319,-.9974;-1.0565,-2.5816,.2651;5.3526,.6059,1.4538;4.2956,-.3864,2.4201;2.7105,-2.8751,-.7811;4.1039,-2.2166,-1.5947;6.0471,-1.2496,.0741;6.0792,-1.8633,1.7125;3.8132,-2.8813,1.3705;4.9952,-3.5169,.2473;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.373475"
                        y3="1.557352"
                        z3="-0.097383"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.798331"
                        y3="1.968631"
                        z3="-1.778692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.895812"
                        y3="2.287524"
                        z3="1.10496"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.201393"
                        y3="-0.612365"
                        z3="-1.961255"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.830502"
                        y3="1.1337"
                        z3="-0.590126"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.983643"
                        y3="1.217294"
                        z3="0.337727"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.665208"
                        y3="0.009111"
                        z3="-0.476455"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.53675"
                        y3="0.787695"
                        z3="0.170778"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.505016"
                        y3="2.455052"
                        z3="-0.349811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.549555"
                        y3="1.026425"
                        z3="1.725847"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.992529"
                        y3="-1.362029"
                        z3="-0.006846"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.578203"
                        y3="1.504515"
                        z3="-0.692432"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.17604"
                        y3="-2.416959"
                        z3="-0.027996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.738565"
                        y3="2.009699"
                        z3="-0.851731"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.630175"
                        y3="-3.755961"
                        z3="0.470824"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.768457"
                        y3="-2.378318"
                        z3="-0.539654"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.542358"
                        y3="0.037664"
                        z3="0.490956"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.05304"
                        y3="-0.809468"
                        z3="-0.414258"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.67742"
                        y3="-0.251098"
                        z3="1.40281"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.549636"
                        y3="-2.188001"
                        z3="-0.650907"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.411835"
                        y3="-1.506779"
                        z3="0.926632"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.442255"
                        y3="-2.615608"
                        z3="0.51589"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.762755"
                        y3="1.304134"
                        z3="0.432266"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.919335"
                        y3="-0.152361"
                        z3="-1.117272"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.738191"
                        y3="0.162412"
                        z3="-1.551045"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.090389"
                        y3="0.332255"
                        z3="1.047242"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.138258"
                        y3="2.562366"
                        z3="-1.367081"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.595418"
                        y3="2.417949"
                        z3="-0.389036"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.227273"
                        y3="3.354038"
                        z3="0.203882"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.151639"
                        y3="0.139277"
                        z3="2.218798"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.321117"
                        y3="1.888811"
                        z3="2.354122"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.636129"
                        y3="0.924764"
                        z3="1.687926"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.004051"
                        y3="-1.506986"
                        z3="0.363522"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.013512"
                        y3="3.014303"
                        z3="-0.5319"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.512175"
                        y3="2.014338"
                        z3="-1.916846"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.65211"
                        y3="-3.731091"
                        z3="0.847167"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.58204"
                        y3="-4.505962"
                        z3="-0.322575"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.983383"
                        y3="-4.114202"
                        z3="1.275784"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.614778"
                        y3="-3.15769"
                        z3="-1.289608"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.495412"
                        y3="-1.431887"
                        z3="-0.997424"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.056537"
                        y3="-2.581564"
                        z3="0.265054"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.352605"
                        y3="0.605898"
                        z3="1.453849"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.295609"
                        y3="-0.386443"
                        z3="2.420118"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.710473"
                        y3="-2.875053"
                        z3="-0.781067"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.103884"
                        y3="-2.216633"
                        z3="-1.594746"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.047117"
                        y3="-1.249551"
                        z3="0.074144"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.07923"
                        y3="-1.863283"
                        z3="1.712543"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.81315"
                        y3="-2.881306"
                        z3="1.370468"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.99522"
                        y3="-3.516857"
                        z3="0.247326"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" 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:-.3735,1.5574,-.0974;-1.7983,1.9686,-1.7787;2.8958,2.2875,1.105;1.2014,-.6124,-1.9613;1.8305,1.1337,-.5901;-3.9836,1.2173,.3377;-3.6652,.0091,-.4765;-2.5368,.7877,.1708;-4.505,2.4551,-.3498;-4.5496,1.0264,1.7258;-3.9925,-1.362,-.0068;-1.5782,1.5045,-.6924;-3.176,-2.417,-.028;.7386,2.0097,-.8517;-3.6302,-3.756,.4708;-1.7685,-2.3783,-.5397;3.5424,.0377,.491;3.053,-.8095,-.4143;4.6774,-.2511,1.4028;3.5496,-2.188,-.6509;5.4118,-1.5068,.9266;4.4423,-2.6156,.5159;2.7628,1.3041,.4323;1.9193,-.1524,-1.1173;-3.7382,.1624,-1.551;-2.0904,.3323,1.0472;-4.1383,2.5624,-1.3671;-5.5954,2.4179,-.389;-4.2273,3.354,.2039;-4.1516,.1393,2.2188;-4.3211,1.8888,2.3541;-5.6361,.9248,1.6879;-5.0041,-1.507,.3635;1.0135,3.0143,-.5319;.5122,2.0143,-1.9168;-4.6521,-3.7311,.8472;-3.582,-4.506,-.3226;-2.9834,-4.1142,1.2758;-1.6148,-3.1577,-1.2896;-1.4954,-1.4319,-.9974;-1.0565,-2.5816,.2651;5.3526,.6059,1.4538;4.2956,-.3864,2.4201;2.7105,-2.8751,-.7811;4.1039,-2.2166,-1.5947;6.0471,-1.2496,.0741;6.0792,-1.8633,1.7125;3.8131,-2.8813,1.3705;4.9952,-3.5169,.2473;</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">-1094.85411609</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2110.50635175</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3205.36046783</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5682.84781965</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2477.48735182</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.94810748</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.09399139</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00436671</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">89.000035012629</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">89.000035012629</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">178.000070025259</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.970743078456</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1094">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1094">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1094"
                            units="nonsi:electronvolt">-524.6206 -523.4455 -523.4451 -522.7859 -393.8697 -283.2233 -283.2016 -283.1539 -282.3493 -280.6930 -280.6681 -280.2913 -280.2596 -280.2565 -280.0533 -280.0474 -279.9620 -279.9187 -279.8232 -279.3740 -279.3708 -279.3337 -279.2582 -279.1517 -33.6323 -32.7820 -32.2685 -31.0391 -29.6626 -27.3903 -27.0990 -25.2387 -25.1731 -24.2952 -23.5235 -23.0432 -22.1623 -21.9126 -21.8253 -21.3550 -21.1317 -20.2384 -19.9845 -18.8121 -18.4388 -18.2679 -18.0071 -17.0983 -16.7685 -16.6062 -16.4017 -15.9766 -15.9077 -15.7076 -15.4327 -15.3039 -15.0903 -15.0775 -15.0053 -14.6936 -14.6610 -14.4370 -14.3303 -14.0716 -13.9569 -13.8872 -13.7796 -13.5743 -13.5246 -13.1780 -13.0622 -12.9372 -12.7161 -12.5439 -12.4688 -12.0891 -12.0863 -12.0329 -12.0049 -11.6177 -11.3493 -10.7697 -10.6995 -10.4332 -10.2250 -10.1212 -10.0823 -9.7763 -8.7743 -0.4216 2.1087 2.5155 2.8211 3.0844 3.1080 3.4999 3.7229 3.7514 3.8612 4.0072 4.1568 4.2932 4.4726 4.6232 4.6876 4.7696 4.8144 4.9633 5.0852 5.1301 5.2136 5.3345 5.3957 5.5725 5.6693 5.7865 5.8974 5.9942 6.1888 6.2190 6.3005 6.4221 6.4655 6.5342 6.6309 6.6943 6.8607 6.9654 7.1148 7.1974 7.2280 7.3769 7.4298 7.5909 7.7713 7.8585 7.9468 8.0169 8.1631 8.3640 8.3936 8.6116 8.7186 8.7365 8.9187 9.2629 9.3041 9.4203 9.4866 9.7381 9.8326 9.9730 10.1257 10.1960 10.2754 10.4289 10.5627 10.6964 10.8333 10.9980 11.0136 11.2248 11.2829 11.4501 11.6602 11.6916 11.8955 12.0572 12.1563 12.2628 12.3538 12.4381 12.5119 12.6394 12.8272 12.9378 12.9936 13.0562 13.0945 13.1140 13.2780 13.3777 13.4201 13.4959 13.6307 13.6639 13.7657 13.8165 13.9856 14.0347 14.0875 14.2222 14.2732 14.3164 14.4081 14.4916 14.6191 14.6517 14.7512 14.8992 14.9138 14.9920 15.1096 15.1317 15.2381 15.3003 15.3858 15.4803 15.4972 15.5552 15.6868 15.8435 16.0500 16.1872 16.2145 16.2978 16.4299 16.5019 16.8059 16.9142 16.9662 17.1322 17.2205 17.2650 17.4171 17.5065 17.7121 17.8391 17.9900 18.0177 18.1550 18.5442 18.6013 18.8195 18.8863 19.0133 19.2368 19.4498 19.5681 19.7204 19.8838 20.0429 20.2477 20.4511 20.5606 20.5905 20.7991 21.0147 21.1473 21.3358 21.5338 21.6009 21.7773 21.9774 22.0533 22.0670 22.2224 22.5322 22.6991 22.7408 22.8423 23.1287 23.4014 23.4767 23.6183 23.6713 23.8992 23.9996 24.1446 24.3668 24.5206 24.7824 24.9277 25.0513 25.2466 25.2601 25.5611 25.5788 25.7144 25.8232 26.1545 26.4058 26.5594 26.7775 26.9700 27.0957 27.2595 27.5320 27.6407 27.7580 27.8556 27.8824 28.0786 28.3410 28.4846 28.5647 28.7316 28.8468 28.9860 29.1654 29.2743 29.3901 29.4529 29.5896 29.7009 29.7978 29.8482 29.9371 30.1090 30.2388 30.4372 30.6333 30.6621 30.7208 30.7990 30.9252 31.0524 31.2863 31.3812 31.5999 31.7563 31.9851 32.0392 32.0926 32.2319 32.5042 32.5547 32.6713 32.7401 32.8904 33.0331 33.1132 33.2442 33.3558 33.4090 33.4944 33.6393 33.7720 33.8787 33.9731 34.0694 34.4277 34.5331 34.6381 34.8474 34.9949 35.3404 35.4925 35.5678 35.6373 35.7574 35.8814 36.0673 36.2633 36.4882 36.5504 36.6648 36.7842 36.9464 36.9589 37.2291 37.4299 37.4786 37.6469 37.7879 38.1411 38.1783 38.4000 38.4765 38.7244 38.8576 38.9548 39.2188 39.3493 39.5270 39.8095 39.8226 39.9774 40.1421 40.3508 40.4230 40.5862 40.8587 40.9270 41.0889 41.1072 41.2565 41.3285 41.5432 41.6624 41.8001 41.8891 41.9442 42.1309 42.3674 42.4180 42.5327 42.6091 42.7108 42.8057 42.9057 43.1384 43.1848 43.3070 43.3881 43.5136 43.5788 43.6232 43.7931 44.0087 44.1941 44.2552 44.3663 44.4958 44.6393 44.7984 44.9220 45.1410 45.4880 45.7972 45.9340 46.0679 46.1200 46.2772 46.4120 46.4603 46.5406 46.6552 46.7862 46.8685 46.9829 47.1026 47.4334 47.4592 47.5571 47.6802 47.8004 47.8304 48.1294 48.2700 48.4217 48.7333 48.9664 49.0245 49.4672 49.6681 49.8289 50.0805 50.3885 50.4403 50.5641 50.7806 51.2095 51.5548 51.7894 52.0625 52.2732 52.6767 52.8792 53.0547 53.2102 53.4899 53.9058 54.1518 54.3342 54.3793 55.0803 55.2670 55.7898 56.0665 56.3343 56.6155 56.6497 56.9150 57.2492 57.4165 57.6464 58.3287 58.3542 58.6271 59.0321 59.0818 59.1736 59.4361 59.9076 60.0705 60.2459 60.6245 60.8526 61.0614 61.4291 61.8617 62.1269 62.2128 62.4550 62.5892 62.7026 62.7639 62.9254 63.1724 63.1989 63.3414 63.9993 64.3742 64.7293 64.8608 64.9653 65.7363 65.9757 66.1172 66.6489 67.0461 67.2913 67.5182 67.5719 67.7836 68.0277 68.0524 68.3871 68.7916 68.9343 69.4926 69.8556 70.0803 70.3961 70.5475 70.6552 70.7237 70.8993 71.0736 71.2642 71.4137 71.8078 72.1420 72.3635 72.3910 72.5541 72.7876 72.8768 72.9725 73.1751 73.2917 73.6511 73.8014 74.1542 74.3988 74.5412 74.7552 75.0392 75.1225 75.1884 75.3022 75.6421 75.6694 75.7891 76.0360 76.2909 76.4904 76.9022 77.1121 77.4341 77.5821 77.6463 77.8340 78.0175 78.1989 78.2873 78.4364 78.6836 78.7840 78.9122 79.0579 79.1949 79.3398 79.4317 79.5349 79.6321 79.7870 80.0950 80.3420 80.4921 80.5898 80.7896 80.8707 81.0127 81.0824 81.2126 81.4472 81.5729 81.7287 81.9111 82.0171 82.1000 82.3291 82.4936 82.5168 82.5749 82.7677 82.9849 83.2758 83.3948 83.5507 83.7390 83.7754 84.0496 84.1056 84.2344 84.4156 84.5580 84.6356 84.9053 85.0162 85.0669 85.1339 85.2584 85.3258 85.5086 85.6985 85.7480 85.9863 86.0951 86.1848 86.2899 86.4518 86.4856 86.6509 86.7691 86.8891 87.0019 87.1510 87.1748 87.3861 87.5037 87.7201 87.9585 88.2364 88.3532 88.4080 88.5285 88.5370 88.6709 88.8574 89.1966 89.2024 89.3217 89.5696 89.5963 89.6912 89.8559 89.9097 90.0853 90.2322 90.3499 90.4357 90.6353 90.6796 90.9389 91.1737 91.3816 91.5458 91.7594 91.8624 91.9730 92.0919 92.2445 92.2676 92.3812 92.6110 92.7560 92.8291 92.9436 93.1766 93.3767 93.4230 93.5786 93.9009 93.9158 94.0059 94.1038 94.2708 94.3492 94.4312 94.5713 94.6523 94.8998 94.9834 95.2948 95.3705 95.5445 95.6744 95.9333 96.1791 96.2501 96.3051 96.4726 96.7358 96.8001 96.9515 97.0953 97.1542 97.4283 97.4560 97.7036 97.8527 97.8897 97.9663 98.2225 98.4037 98.4563 98.6948 98.7158 98.9444 99.1465 99.2431 99.3924 99.5656 99.6992 99.7307 99.8357 99.9264 100.0315 100.2190 100.4247 100.6069 100.9309 101.2051 101.3392 101.4652 101.5816 101.7323 101.8259 102.0396 102.2607 102.5271 102.6384 102.8416 102.8698 103.0303 103.1083 103.2199 103.3740 103.4491 103.6269 103.8348 104.0897 104.1258 104.3894 104.5435 104.7861 105.0187 105.1717 105.3750 105.4878 105.7274 105.8676 106.1772 106.4841 106.5480 106.6760 106.7683 106.9354 107.1131 107.1352 107.5451 107.6214 107.9664 108.1962 108.3015 108.3896 108.5142 108.6759 108.9026 109.2108 109.3396 109.4067 109.6889 109.8149 109.9452 110.0504 110.1595 110.2510 110.4020 110.5978 110.8121 111.0253 111.0922 111.2500 111.4318 111.5812 111.6555 111.7787 111.9493 112.1356 112.3161 112.3885 112.5944 112.7138 112.7448 113.2094 113.2349 113.4759 113.6097 113.7501 113.8015 114.0804 114.2252 114.3182 114.5251 114.7406 114.7915 114.8703 114.9396 114.9721 115.0492 115.1067 115.3979 115.4718 115.5453 115.7148 115.9066 116.0054 116.1385 116.2895 116.5582 116.6930 116.8380 117.0050 117.0836 117.1416 117.3625 117.5739 117.6388 117.6806 117.9206 117.9564 118.0442 118.3410 118.4660 118.6496 118.8398 119.0216 119.3587 119.3671 119.7604 119.9291 120.1041 120.4931 120.5767 120.9166 120.9673 121.0352 121.4970 121.8381 121.9539 122.0102 122.2449 122.3846 122.4810 122.7073 122.9621 123.5452 123.5671 123.7533 123.9704 124.2282 124.3775 124.8654 125.0540 125.1936 125.4474 125.6303 125.7870 125.8894 126.0462 126.3973 126.5585 126.8832 127.0731 127.1819 127.5781 127.6687 128.0616 128.2417 128.3817 128.8255 129.1463 129.2088 129.3104 129.5158 129.7814 129.8430 130.0671 130.2433 130.3601 130.7665 130.8618 131.0750 131.3676 131.4816 131.6136 131.7104 131.9719 132.4248 132.5450 133.0486 133.2936 133.5205 133.6495 133.7531 133.8359 133.9972 134.1901 134.7490 134.9414 135.0851 135.1734 135.4955 135.8002 136.0380 136.3683 136.9875 137.1141 137.3433 137.4346 138.2367 138.4665 138.6497 138.7553 138.8262 139.1591 139.3143 139.6059 140.1031 140.2679 140.4902 140.9786 141.2572 141.2812 141.4926 141.5281 142.1072 142.2582 142.5657 142.7100 143.0088 143.0915 143.2090 143.3782 143.5124 143.7393 144.1916 144.2899 144.6530 144.7030 144.8482 145.1166 145.1586 145.3811 145.4334 145.6937 145.7669 146.0941 146.4196 146.4737 146.7121 146.9146 146.9758 147.2068 147.4379 147.7409 147.8955 148.3532 148.4813 148.5507 148.7746 148.9552 149.1566 149.5300 149.6811 149.8438 150.0216 150.0471 150.1200 150.2988 150.3794 150.5959 150.6964 150.8208 151.0659 151.2378 151.4932 151.8524 152.1169 152.2301 152.3146 152.4437 152.8018 152.9348 153.1153 153.3318 153.8619 154.0943 154.3329 154.5062 154.7386 155.0204 155.3347 155.7808 155.9473 156.1369 156.2709 156.7354 156.8525 157.3969 157.4131 157.5548 157.6090 157.7729 158.0383 158.9097 159.0615 159.3190 159.4747 159.5990 159.8033 159.8939 160.0697 160.2022 160.8899 161.2852 161.7753 162.5096 163.4137 165.0094 165.5804 166.3991 166.6193 168.8921 170.6843 171.6344 171.9665 173.6011 173.7696 175.9962 176.5376 176.5966 176.9988 178.7431 179.7098 180.6947 181.9359 182.4440 182.7314 185.2702 187.0405 187.8130 188.2950 189.2660 189.4123 192.6232 193.0283 194.9435 196.1145 196.2277 197.0537 197.1032 199.1859 199.6133 204.8887 207.0808 617.5907 620.9270 625.9595 631.2372 635.7716 639.2170 639.3983 640.4412 641.0711 641.7876 642.4040 643.0123 643.9757 644.7887 646.5636 647.8446 649.5306 650.6596 651.5236 902.2782 1199.2578 1200.3550 1201.1709 1210.5326</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">-0.269777 -0.382016 -0.317266 -0.324169 -0.118488 0.125939 -0.004241 -0.134075 -0.262603 -0.265357 -0.246808 0.343916 0.000705 0.081623 -0.213036 -0.223275 -0.099563 -0.062396 -0.074780 -0.077391 -0.135726 -0.134224 0.268841 0.247699 0.106279 0.090550 0.103934 0.081670 0.085078 0.085180 0.091941 0.088553 0.092388 0.113775 0.135991 0.078178 0.087991 0.082295 0.090196 0.097706 0.077932 0.094542 0.093765 0.093787 0.093063 0.075869 0.080294 0.075336 0.080176</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">8.2698 8.3820 8.3173 8.3242 7.1185 5.8741 6.0042 6.1341 6.2626 6.2654 6.2468 5.6561 5.9993 5.9184 6.2130 6.2233 6.0996 6.0624 6.0748 6.0774 6.1357 6.1342 5.7312 5.7523 0.8937 0.9095 0.8961 0.9183 0.9149 0.9148 0.9081 0.9114 0.9076 0.8862 0.8640 0.9218 0.9120 0.9177 0.9098 0.9023 0.9221 0.9055 0.9062 0.9062 0.9069 0.9241 0.9197 0.9247 0.9198</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">-0.2698 -0.3820 -0.3173 -0.3242 -0.1185 0.1259 -0.0042 -0.1341 -0.2626 -0.2654 -0.2468 0.3439 0.0007 0.0816 -0.2130 -0.2233 -0.0996 -0.0624 -0.0748 -0.0774 -0.1357 -0.1342 0.2688 0.2477 0.1063 0.0905 0.1039 0.0817 0.0851 0.0852 0.0919 0.0886 0.0924 0.1138 0.1360 0.0782 0.0880 0.0823 0.0902 0.0977 0.0779 0.0945 0.0938 0.0938 0.0931 0.0759 0.0803 0.0753 0.0802</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.0984 2.1192 2.1964 2.1783 3.1059 3.7331 3.8038 3.8577 3.9067 3.9061 3.8988 4.1728 3.7416 3.8877 3.9411 3.9392 3.6502 3.6099 3.9228 3.9263 3.8984 3.8981 4.2796 4.2647 1.0246 1.0289 1.0215 1.0018 1.0018 1.0058 1.0063 1.0025 1.0107 1.0077 1.0133 1.0101 0.9990 0.9992 1.0039 1.0138 1.0005 1.0189 1.0085 1.0188 1.0079 1.0085 1.0116 1.0089 1.0118</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.0984 2.1192 2.1964 2.1783 3.1059 3.7331 3.8038 3.8577 3.9067 3.9061 3.8988 4.1728 3.7416 3.8877 3.9411 3.9392 3.6502 3.6099 3.9228 3.9263 3.8984 3.8981 4.2796 4.2647 1.0246 1.0289 1.0215 1.0018 1.0018 1.0058 1.0063 1.0025 1.0107 1.0077 1.0133 1.0101 0.9990 0.9992 1.0039 1.0138 1.0005 1.0189 1.0085 1.0188 1.0079 1.0085 1.0116 1.0089 1.0118</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">1.1384 0.8963 1.9549 2.1199 2.0941 0.9575 1.1054 1.1231 0.9584 0.8735 0.9561 0.9279 0.9020 0.9518 1.0031 1.0130 1.0190 0.9847 0.9909 0.9930 0.9899 0.9920 0.9970 1.8685 0.9984 0.9654 0.9599 0.9761 0.9784 0.9969 0.9862 0.9829 0.9889 0.9938 0.9839 1.7131 0.9832 0.9592 0.9823 0.9453 0.9280 1.0003 0.9880 0.9287 1.0026 0.9875 0.9215 1.0062 1.0094 1.0061 1.0096</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">-0.023936682</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.878052769451</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-14.47903 15.42405 0.94502 -17.03137 15.76203 -1.26934 8.39134 -7.56756 0.82378</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.78407</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.53473</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
