<?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">4.2.1</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="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="50">1 1 1 1 1 1 2 2 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.909354"
                        y3="1.666977"
                        z3="1.184333"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.201227"
                        y3="3.81186"
                        z3="0.049025"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.334431"
                        y3="3.692299"
                        z3="-0.089615"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.044755"
                        y3="-0.361555"
                        z3="-2.001936"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.053271"
                        y3="-2.214529"
                        z3="-1.590798"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.457878"
                        y3="2.342402"
                        z3="2.828436"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.23883"
                        y3="3.2006"
                        z3="-0.016226"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.152769"
                        y3="-1.014735"
                        z3="-1.523485"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.047593"
                        y3="-1.13223"
                        z3="1.139132"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.501321"
                        y3="-2.362622"
                        z3="0.350408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.060388"
                        y3="-2.046187"
                        z3="-1.032176"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.464631"
                        y3="-3.280828"
                        z3="-1.833144"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.048529"
                        y3="-0.350682"
                        z3="0.447589"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.294137"
                        y3="-4.1761"
                        z3="-2.225206"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.575903"
                        y3="-1.524568"
                        z3="2.542267"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.700627"
                        y3="-5.326736"
                        z3="-3.137621"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.102525"
                        y3="1.041578"
                        z3="0.535417"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.060902"
                        y3="-1.004834"
                        z3="-0.239019"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.163623"
                        y3="1.740265"
                        z3="-0.047775"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.103046"
                        y3="-0.294577"
                        z3="-0.804393"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.178527"
                        y3="1.079407"
                        z3="-0.709709"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.52925"
                        y3="-6.220405"
                        z3="-3.517552"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.624734"
                        y3="2.370116"
                        z3="2.323487"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.781136"
                        y3="3.106368"
                        z3="2.832813"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.939058"
                        y3="3.245151"
                        z3="2.188213"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.09098"
                        y3="4.032034"
                        z3="2.701005"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.918035"
                        y3="-0.48081"
                        z3="1.244788"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.275102"
                        y3="-2.863927"
                        z3="0.940055"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.684574"
                        y3="-3.087463"
                        z3="0.283779"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.330607"
                        y3="-1.473808"
                        z3="-1.613702"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.927613"
                        y3="-1.389044"
                        z3="-0.915436"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.9781"
                        y3="-2.953854"
                        z3="-2.742285"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.199511"
                        y3="-3.865098"
                        z3="-1.268683"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.527216"
                        y3="-3.572764"
                        z3="-2.724203"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.815392"
                        y3="-4.588058"
                        z3="-1.33096"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.263465"
                        y3="-0.658923"
                        z3="3.126078"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.375521"
                        y3="-2.02666"
                        z3="3.08825"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.272849"
                        y3="-2.208622"
                        z3="2.490143"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.474255"
                        y3="-5.923687"
                        z3="-2.645176"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.163694"
                        y3="-4.92309"
                        z3="-4.043073"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.042398"
                        y3="-2.081418"
                        z3="-0.329967"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.000617"
                        y3="1.628036"
                        z3="-1.145076"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.072137"
                        y3="-6.670493"
                        z3="-2.634862"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.840108"
                        y3="-7.031228"
                        z3="-4.176407"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.247826"
                        y3="-5.655121"
                        z3="-4.034282"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.614732"
                        y3="3.583826"
                        z3="3.79073"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.072932"
                        y3="2.775299"
                        z3="1.220078"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.8871"
                        y3="4.482653"
                        z3="3.670754"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.349457"
                        y3="4.827758"
                        z3="1.999683"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.977177"
                        y3="3.400849"
                        z3="2.7935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C18H24N2O6">
                  <atomArray count="18 24 2 6" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2023999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,15,16,25,14,12,11,24,10,18,21,9,20,13,19,23,17,8,7,6,4,5,2,3,1/E:(22,23)(24,25)/CRV:5.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:50nOO1O1O1O1O1NNCCCCC3CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s10;s11;s9;s12;s9;s14;s1s13;s13;s7s17;s8s18;s19s20;s16;s1s6;s23;s24;s25;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s21;s22;s22;s22;s24;s25;s26;s26;s26;/rC:-.9094,1.667,1.1843;.2012,3.8119,.049;2.3344,3.6923,-.0896;4.0448,-.3616,-2.0019;3.0533,-2.2145,-1.5908;.4579,2.3424,2.8284;1.2388,3.2006,-.0162;3.1528,-1.0147,-1.5235;-1.0476,-1.1322,1.1391;-1.5013,-2.3626,.3504;-2.0604,-2.0462,-1.0322;-2.4646,-3.2808,-1.8331;.0485,-.3507,.4476;-1.2941,-4.1761,-2.2252;-.5759,-1.5246,2.5423;-1.7006,-5.3267,-3.1376;.1025,1.0416,.5354;1.0609,-1.0048,-.239;1.1636,1.7403,-.0478;2.103,-.2946,-.8044;2.1785,1.0794,-.7097;-.5292,-6.2204,-3.5176;-.6247,2.3701,2.3235;-1.7811,3.1064,2.8328;-2.9391,3.2452,2.1882;-4.091,4.032,2.701;-1.918,-.4808,1.2448;-2.2751,-2.8639,.9401;-.6846,-3.0875,.2838;-1.3306,-1.4738,-1.6137;-2.9276,-1.389,-.9154;-2.9781,-2.9539,-2.7423;-3.1995,-3.8651,-1.2687;-.5272,-3.5728,-2.7242;-.8154,-4.5881,-1.331;-.2635,-.6589,3.1261;-1.3755,-2.0267,3.0882;.2728,-2.2086,2.4901;-2.4743,-5.9237,-2.6452;-2.1637,-4.9231,-4.0431;1.0424,-2.0814,-.33;3.0006,1.628,-1.1451;-.0721,-6.6705,-2.6349;-.8401,-7.0312,-4.1764;.2478,-5.6551,-4.0343;-1.6147,3.5838,3.7907;-3.0729,2.7753,1.2201;-3.8871,4.4827,3.6708;-4.3495,4.8278,1.9997;-4.9772,3.4008,2.7935;</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">Number of auxiliary basis functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1538</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">194</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1142</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2420.1029384716 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">CNVNR</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">LIBINT</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">4.331e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.206 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">0.141 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.351 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="-0.90935389"
                                 y3="1.66697704"
                                 z3="1.18433262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.20122746"
                                 y3="3.81185955"
                                 z3="0.04902481">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.33443148"
                                 y3="3.69229864"
                                 z3="-0.08961514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.04475462"
                                 y3="-0.36155534"
                                 z3="-2.00193607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.05327098"
                                 y3="-2.21452923"
                                 z3="-1.59079837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.45787843"
                                 y3="2.34240182"
                                 z3="2.8284358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.23882969"
                                 y3="3.2006"
                                 z3="-0.016226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.15276924"
                                 y3="-1.01473491"
                                 z3="-1.52348532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.04759291"
                                 y3="-1.13222976"
                                 z3="1.13913202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.50132148"
                                 y3="-2.36262234"
                                 z3="0.35040767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.06038843"
                                 y3="-2.04618682"
                                 z3="-1.03217596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.46463109"
                                 y3="-3.28082767"
                                 z3="-1.83314392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.04852945"
                                 y3="-0.35068185"
                                 z3="0.44758874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.29413652"
                                 y3="-4.17610012"
                                 z3="-2.22520569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.57590334"
                                 y3="-1.52456836"
                                 z3="2.54226724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.70062693"
                                 y3="-5.32673593"
                                 z3="-3.13762077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.10252464"
                                 y3="1.04157847"
                                 z3="0.53541669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.06090214"
                                 y3="-1.00483421"
                                 z3="-0.23901936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.16362349"
                                 y3="1.74026481"
                                 z3="-0.04777534">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.10304588"
                                 y3="-0.29457743"
                                 z3="-0.80439272">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.17852663"
                                 y3="1.07940715"
                                 z3="-0.70970859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.52924973"
                                 y3="-6.22040544"
                                 z3="-3.51755162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.62473439"
                                 y3="2.37011571"
                                 z3="2.32348664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.78113552"
                                 y3="3.10636777"
                                 z3="2.83281284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.9390581"
                                 y3="3.2451507"
                                 z3="2.18821298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.09097972"
                                 y3="4.03203402"
                                 z3="2.70100498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.91803529"
                                 y3="-0.48080994"
                                 z3="1.24478764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.27510206"
                                 y3="-2.86392701"
                                 z3="0.94005489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.6845743"
                                 y3="-3.08746273"
                                 z3="0.2837786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.33060723"
                                 y3="-1.47380772"
                                 z3="-1.61370189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.92761256"
                                 y3="-1.38904423"
                                 z3="-0.91543576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.97809977"
                                 y3="-2.9538536"
                                 z3="-2.74228519">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.19951061"
                                 y3="-3.86509849"
                                 z3="-1.2686827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.5272165"
                                 y3="-3.57276382"
                                 z3="-2.72420316">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.81539156"
                                 y3="-4.58805754"
                                 z3="-1.33095951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.26346508"
                                 y3="-0.65892295"
                                 z3="3.12607785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.37552062"
                                 y3="-2.02666037"
                                 z3="3.08824998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.27284896"
                                 y3="-2.20862162"
                                 z3="2.49014266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.47425479"
                                 y3="-5.92368731"
                                 z3="-2.64517618">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.16369381"
                                 y3="-4.9230899"
                                 z3="-4.04307333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.04239804"
                                 y3="-2.08141778"
                                 z3="-0.32996746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.00061675"
                                 y3="1.6280364"
                                 z3="-1.14507567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.0721368"
                                 y3="-6.67049251"
                                 z3="-2.63486223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.84010817"
                                 y3="-7.03122849"
                                 z3="-4.17640696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.24782587"
                                 y3="-5.65512072"
                                 z3="-4.03428181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.61473236"
                                 y3="3.58382558"
                                 z3="3.79073032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.07293201"
                                 y3="2.77529866"
                                 z3="1.22007813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.88709968"
                                 y3="4.48265302"
                                 z3="3.67075424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.34945676"
                                 y3="4.82775771"
                                 z3="1.99968264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.97717734"
                                 y3="3.40084915"
                                 z3="2.79350023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C18H24N2O6">
                           <atomArray count="18 24 2 6" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2023999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,15,16,25,14,12,11,24,10,18,21,9,20,13,19,23,17,8,7,6,4,5,2,3,1/E:(22,23)(24,25)/CRV:5.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:50nOO1O1O1O1O1NNCCCCC3CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s10;s11;s9;s12;s9;s14;s1s13;s13;s7s17;s8s18;s19s20;s16;s1s6;s23;s24;s25;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s21;s22;s22;s22;s24;s25;s26;s26;s26;/rC:-.9094,1.667,1.1843;.2012,3.8119,.049;2.3344,3.6923,-.0896;4.0448,-.3616,-2.0019;3.0533,-2.2145,-1.5908;.4579,2.3424,2.8284;1.2388,3.2006,-.0162;3.1528,-1.0147,-1.5235;-1.0476,-1.1322,1.1391;-1.5013,-2.3626,.3504;-2.0604,-2.0462,-1.0322;-2.4646,-3.2808,-1.8331;.0485,-.3507,.4476;-1.2941,-4.1761,-2.2252;-.5759,-1.5246,2.5423;-1.7006,-5.3267,-3.1376;.1025,1.0416,.5354;1.0609,-1.0048,-.239;1.1636,1.7403,-.0478;2.103,-.2946,-.8044;2.1785,1.0794,-.7097;-.5292,-6.2204,-3.5176;-.6247,2.3701,2.3235;-1.7811,3.1064,2.8328;-2.9391,3.2452,2.1882;-4.091,4.032,2.701;-1.918,-.4808,1.2448;-2.2751,-2.8639,.9401;-.6846,-3.0875,.2838;-1.3306,-1.4738,-1.6137;-2.9276,-1.389,-.9154;-2.9781,-2.9539,-2.7423;-3.1995,-3.8651,-1.2687;-.5272,-3.5728,-2.7242;-.8154,-4.5881,-1.331;-.2635,-.6589,3.1261;-1.3755,-2.0267,3.0882;.2728,-2.2086,2.4901;-2.4743,-5.9237,-2.6452;-2.1637,-4.9231,-4.0431;1.0424,-2.0814,-.33;3.0006,1.628,-1.1451;-.0721,-6.6705,-2.6349;-.8401,-7.0312,-4.1764;.2478,-5.6551,-4.0343;-1.6147,3.5838,3.7907;-3.0729,2.7753,1.2201;-3.8871,4.4827,3.6708;-4.3495,4.8278,1.9997;-4.9772,3.4008,2.7935;</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="4">def2/J RIJCOSX GRIDX6 NOFINALGRIDX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">grid4 nofinalgrid</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 8</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="-0.909354"
                        y3="1.666977"
                        z3="1.184333"/>
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                        id="a2"
                        x3="0.201227"
                        y3="3.81186"
                        z3="0.049025"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.334431"
                        y3="3.692299"
                        z3="-0.089615"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.044755"
                        y3="-0.361555"
                        z3="-2.001936"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.053271"
                        y3="-2.214529"
                        z3="-1.590798"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.457878"
                        y3="2.342402"
                        z3="2.828436"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.23883"
                        y3="3.2006"
                        z3="-0.016226"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.152769"
                        y3="-1.014735"
                        z3="-1.523485"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.047593"
                        y3="-1.13223"
                        z3="1.139132"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.501321"
                        y3="-2.362622"
                        z3="0.350408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.060388"
                        y3="-2.046187"
                        z3="-1.032176"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.464631"
                        y3="-3.280828"
                        z3="-1.833144"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.048529"
                        y3="-0.350682"
                        z3="0.447589"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.294137"
                        y3="-4.1761"
                        z3="-2.225206"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.575903"
                        y3="-1.524568"
                        z3="2.542267"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.700627"
                        y3="-5.326736"
                        z3="-3.137621"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.102525"
                        y3="1.041578"
                        z3="0.535417"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.060902"
                        y3="-1.004834"
                        z3="-0.239019"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.163623"
                        y3="1.740265"
                        z3="-0.047775"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.103046"
                        y3="-0.294577"
                        z3="-0.804393"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.178527"
                        y3="1.079407"
                        z3="-0.709709"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.52925"
                        y3="-6.220405"
                        z3="-3.517552"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.624734"
                        y3="2.370116"
                        z3="2.323487"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.781136"
                        y3="3.106368"
                        z3="2.832813"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.939058"
                        y3="3.245151"
                        z3="2.188213"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.09098"
                        y3="4.032034"
                        z3="2.701005"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.918035"
                        y3="-0.48081"
                        z3="1.244788"/>
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                        id="a28"
                        x3="-2.275102"
                        y3="-2.863927"
                        z3="0.940055"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.684574"
                        y3="-3.087463"
                        z3="0.283779"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.330607"
                        y3="-1.473808"
                        z3="-1.613702"/>
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                        id="a31"
                        x3="-2.927613"
                        y3="-1.389044"
                        z3="-0.915436"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.9781"
                        y3="-2.953854"
                        z3="-2.742285"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.199511"
                        y3="-3.865098"
                        z3="-1.268683"/>
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                        id="a34"
                        x3="-0.527216"
                        y3="-3.572764"
                        z3="-2.724203"/>
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                        id="a35"
                        x3="-0.815392"
                        y3="-4.588058"
                        z3="-1.33096"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.263465"
                        y3="-0.658923"
                        z3="3.126078"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.375521"
                        y3="-2.02666"
                        z3="3.08825"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.272849"
                        y3="-2.208622"
                        z3="2.490143"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.474255"
                        y3="-5.923687"
                        z3="-2.645176"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.163694"
                        y3="-4.92309"
                        z3="-4.043073"/>
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                        id="a41"
                        x3="1.042398"
                        y3="-2.081418"
                        z3="-0.329967"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.000617"
                        y3="1.628036"
                        z3="-1.145076"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.072137"
                        y3="-6.670493"
                        z3="-2.634862"/>
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                        id="a44"
                        x3="-0.840108"
                        y3="-7.031228"
                        z3="-4.176407"/>
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                        id="a45"
                        x3="0.247826"
                        y3="-5.655121"
                        z3="-4.034282"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.614732"
                        y3="3.583826"
                        z3="3.79073"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.072932"
                        y3="2.775299"
                        z3="1.220078"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.8871"
                        y3="4.482653"
                        z3="3.670754"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.349457"
                        y3="4.827758"
                        z3="1.999683"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.977177"
                        y3="3.400849"
                        z3="2.7935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C18H24N2O6">
                  <atomArray count="18 24 2 6" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2023999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,15,16,25,14,12,11,24,10,18,21,9,20,13,19,23,17,8,7,6,4,5,2,3,1/E:(22,23)(24,25)/CRV:5.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:50nOO1O1O1O1O1NNCCCCC3CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s10;s11;s9;s12;s9;s14;s1s13;s13;s7s17;s8s18;s19s20;s16;s1s6;s23;s24;s25;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s21;s22;s22;s22;s24;s25;s26;s26;s26;/rC:-.9094,1.667,1.1843;.2012,3.8119,.049;2.3344,3.6923,-.0896;4.0448,-.3616,-2.0019;3.0533,-2.2145,-1.5908;.4579,2.3424,2.8284;1.2388,3.2006,-.0162;3.1528,-1.0147,-1.5235;-1.0476,-1.1322,1.1391;-1.5013,-2.3626,.3504;-2.0604,-2.0462,-1.0322;-2.4646,-3.2808,-1.8331;.0485,-.3507,.4476;-1.2941,-4.1761,-2.2252;-.5759,-1.5246,2.5423;-1.7006,-5.3267,-3.1376;.1025,1.0416,.5354;1.0609,-1.0048,-.239;1.1636,1.7403,-.0478;2.103,-.2946,-.8044;2.1785,1.0794,-.7097;-.5292,-6.2204,-3.5176;-.6247,2.3701,2.3235;-1.7811,3.1064,2.8328;-2.9391,3.2452,2.1882;-4.091,4.032,2.701;-1.918,-.4808,1.2448;-2.2751,-2.8639,.9401;-.6846,-3.0875,.2838;-1.3306,-1.4738,-1.6137;-2.9276,-1.389,-.9154;-2.9781,-2.9539,-2.7423;-3.1995,-3.8651,-1.2687;-.5272,-3.5728,-2.7242;-.8154,-4.5881,-1.331;-.2635,-.6589,3.1261;-1.3755,-2.0267,3.0882;.2728,-2.2086,2.4901;-2.4743,-5.9237,-2.6452;-2.1637,-4.9231,-4.0431;1.0424,-2.0814,-.33;3.0006,1.628,-1.1451;-.0721,-6.6705,-2.6349;-.8401,-7.0312,-4.1764;.2478,-5.6551,-4.0343;-1.6147,3.5838,3.7907;-3.0729,2.7753,1.2201;-3.8871,4.4827,3.6708;-4.3495,4.8278,1.9997;-4.9772,3.4008,2.7935;</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">-1261.15736977</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2420.10293847</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3681.26030824</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6527.24857406</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2845.98826582</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2517.19253220</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1256.03516243</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00407808</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">96.999804231581</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">96.999804231581</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">193.999608463161</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.900759771915</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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80.8041 81.0607 81.1019 81.3470 81.4398 81.5959 81.6541 81.8047 81.8475 82.1495 82.2106 82.3642 82.6747 82.7994 82.8992 82.9767 83.1342 83.2738 83.4144 83.5847 83.7282 84.0125 84.0474 84.1260 84.2935 84.6890 84.7073 84.8667 84.8847 84.9419 85.0594 85.3656 85.5591 85.8256 85.9800 86.1428 86.2608 86.3098 86.4749 86.4945 86.5669 86.6658 86.7611 86.9347 87.1600 87.4259 87.4948 87.5351 87.6445 87.8612 87.8672 87.9824 88.0552 88.2219 88.4631 88.5416 88.7746 88.7830 89.1072 89.1600 89.2052 89.3893 89.4158 89.5214 89.5746 89.8617 89.9384 90.0751 90.1037 90.3263 90.4913 90.5434 90.6658 90.7162 90.8540 91.0218 91.1597 91.2679 91.3933 91.4742 91.5660 91.7507 91.9362 92.0856 92.1767 92.2409 92.3385 92.4913 92.8983 92.9364 93.1656 93.2715 93.4552 93.6514 93.8961 94.0902 94.1827 94.3013 94.3707 94.6383 94.6634 94.7753 95.1783 95.3142 95.5728 95.6642 95.7894 96.0059 96.0773 96.1948 96.4848 96.6519 96.9756 97.3019 97.3180 97.3904 97.7051 97.7915 97.9503 98.0650 98.1620 98.2862 98.7032 98.7210 98.9140 99.0943 99.2461 99.4205 99.4972 99.7119 99.7509 99.9808 100.1913 100.2754 100.4679 100.6517 100.7500 100.9386 101.1658 101.4399 101.5535 101.8013 102.0833 102.2661 102.4529 102.7835 102.7913 102.9475 103.0908 103.2094 103.2475 103.4085 103.6370 103.8671 104.0732 104.1980 104.6285 104.8434 105.0964 105.2677 105.5138 105.5566 105.8117 106.0553 106.1353 106.2749 106.4068 106.8051 106.8976 107.0091 107.0539 107.3021 107.4833 107.4938 107.6657 107.7329 107.9232 108.3429 108.3819 108.5947 108.7040 108.7955 108.8966 109.0108 109.2209 109.2964 109.5834 109.7118 109.9830 110.0685 110.2449 110.3393 110.4758 110.5466 110.6815 110.7862 110.9361 111.1943 111.2522 111.4998 111.6312 111.7763 111.9399 112.0020 112.3088 112.4968 112.8736 112.9373 113.0442 113.2665 113.3367 113.4247 113.5758 113.6750 113.8321 113.9243 113.9410 114.0201 114.1020 114.2885 114.3339 114.4727 114.6116 114.8483 115.0068 115.1795 115.3058 115.4664 115.5470 115.6767 115.6841 115.8982 116.0491 116.2934 116.3543 116.4127 116.9604 117.0026 117.3563 117.5311 117.7148 117.8299 117.8991 118.0173 118.0688 118.2411 118.3859 118.5028 118.6404 118.8479 119.0109 119.1637 119.3549 119.5060 119.6524 119.7657 119.9102 120.0807 120.1239 120.3148 120.7280 120.7838 121.0472 121.2225 121.3727 121.5217 121.8165 122.0249 122.1082 122.4691 122.5983 122.9032 122.9364 123.1992 123.3865 123.8861 124.1340 124.2970 124.5508 124.8717 124.8799 125.1150 125.2560 125.4030 125.6622 125.9223 126.2459 126.5304 126.7360 126.9363 127.1530 127.4022 127.4990 127.6189 128.0100 128.0788 128.4597 128.9801 129.0536 129.1303 129.3525 129.4297 129.5713 129.8141 130.0037 130.2836 130.5303 130.6162 130.7989 130.8837 131.1174 131.2077 131.5492 131.6432 131.9553 132.2991 132.4116 132.5848 132.9620 133.0281 133.1565 133.3715 133.5181 133.6500 133.8335 134.0335 134.2155 134.6054 134.6721 134.8733 135.2843 135.3184 135.5504 135.9451 136.0558 136.3586 136.6667 136.7782 136.9898 137.1058 137.3109 137.4293 137.5038 137.9345 138.0795 138.3367 138.6723 138.8238 139.0101 139.1089 139.8682 140.0760 140.2243 140.3936 140.5225 140.5878 140.8919 140.9908 141.2706 141.3734 141.5001 141.7039 141.9821 142.1614 142.4443 142.5092 142.7422 142.8502 143.0660 143.3219 143.5582 143.6693 143.9249 144.3898 144.6031 144.7876 144.9965 145.2623 145.4027 145.5679 145.7326 146.1376 146.2235 146.7303 147.0579 147.1320 147.4245 147.5442 147.7512 147.8322 147.9518 148.0848 148.2734 148.3117 148.6471 148.6627 149.0926 149.1960 149.2853 149.5545 149.6578 149.8908 150.1466 150.5184 150.7448 150.9591 151.2493 151.5387 151.8590 152.1848 152.2309 152.5729 152.6772 152.8951 152.9584 153.0159 153.2107 153.3709 153.6565 153.8928 154.1969 154.3389 154.7301 154.9346 155.0339 155.3585 155.4688 155.6592 155.7409 155.9169 155.9488 156.1799 156.3679 156.7353 156.8721 157.3961 157.5565 157.8229 158.0884 158.3902 158.4889 158.7140 158.9653 159.1088 159.3083 160.0148 160.1427 160.7988 161.0464 161.4698 161.8056 162.6169 163.0424 163.9669 165.1674 166.3148 166.7685 168.0344 169.0331 170.4475 172.0613 172.2760 172.9316 173.7427 173.7633 175.9068 176.0272 176.4833 176.7059 177.6826 177.8009 178.2686 178.4434 178.7649 178.7816 179.3318 180.2135 180.8811 182.1214 186.8223 187.1717 187.6944 188.7207 189.0325 189.3857 190.2224 190.3262 190.8079 191.9279 192.2513 192.3876 195.4782 196.2541 197.2774 197.5387 198.6200 201.7131 201.8596 204.0571 204.4955 205.8198 205.9186 206.6672 207.5120 207.9793 209.2083 619.5860 623.0240 630.8310 632.0769 634.3374 635.2574 636.4003 637.0692 638.5921 639.7590 640.3875 642.1699 643.2243 643.5945 645.8492 646.0087 648.0759 653.7221 891.7711 891.8657 1200.9001 1201.9064 1203.2524 1203.9781 1205.5975 1214.0079</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="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="50">-0.287068 -0.322063 -0.314533 -0.328121 -0.334911 -0.310660 0.504294 0.515164 0.031305 -0.169387 -0.122214 -0.127970 0.060295 -0.106716 -0.268368 -0.093986 0.157644 -0.163920 0.058460 -0.062246 -0.037238 -0.251983 0.366900 -0.230332 -0.033678 -0.193866 0.058768 0.083328 0.065090 0.075252 0.080614 0.072141 0.060507 0.061600 0.052968 0.101437 0.089696 0.088707 0.053560 0.055247 0.159956 0.167241 0.071480 0.085236 0.077371 0.112781 0.117163 0.083657 0.099208 0.092190</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="50">8.2871 8.3221 8.3145 8.3281 8.3349 8.3107 6.4957 6.4848 5.9687 6.1694 6.1222 6.1280 5.9397 6.1067 6.2684 6.0940 5.8424 6.1639 5.9415 6.0622 6.0372 6.2520 5.6331 6.2303 6.0337 6.1939 0.9412 0.9167 0.9349 0.9247 0.9194 0.9279 0.9395 0.9384 0.9470 0.8986 0.9103 0.9113 0.9464 0.9448 0.8400 0.8328 0.9285 0.9148 0.9226 0.8872 0.8828 0.9163 0.9008 0.9078</array>
                     <array dataType="xsd:double" dictRef="o:za" size="50">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 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="50">-0.2871 -0.3221 -0.3145 -0.3281 -0.3349 -0.3107 0.5043 0.5152 0.0313 -0.1694 -0.1222 -0.1280 0.0603 -0.1067 -0.2684 -0.0940 0.1576 -0.1639 0.0585 -0.0622 -0.0372 -0.2520 0.3669 -0.2303 -0.0337 -0.1939 0.0588 0.0833 0.0651 0.0753 0.0806 0.0721 0.0605 0.0616 0.0530 0.1014 0.0897 0.0887 0.0536 0.0552 0.1600 0.1672 0.0715 0.0852 0.0774 0.1128 0.1172 0.0837 0.0992 0.0922</array>
                     <array dataType="xsd:double" dictRef="o:va" size="50">2.0753 1.9066 1.9370 1.9291 1.9192 2.1772 4.1406 4.1694 3.8386 3.8505 3.8824 3.8996 3.6468 3.8612 3.9331 3.9092 4.1106 4.0601 3.9508 4.1010 4.1367 3.9505 4.2514 3.9672 3.8527 3.9495 1.0229 1.0126 1.0129 1.0084 1.0140 1.0123 1.0106 1.0119 1.0107 1.0163 1.0051 1.0036 1.0067 1.0083 1.0167 1.0387 1.0040 1.0057 1.0032 1.0203 1.0219 1.0099 0.9981 0.9997</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="50">2.0753 1.9066 1.9370 1.9291 1.9192 2.1772 4.1406 4.1694 3.8386 3.8505 3.8824 3.8996 3.6468 3.8612 3.9331 3.9092 4.1106 4.0601 3.9508 4.1010 4.1367 3.9505 4.2514 3.9672 3.8527 3.9495 1.0229 1.0126 1.0129 1.0084 1.0140 1.0123 1.0106 1.0119 1.0107 1.0163 1.0051 1.0036 1.0067 1.0083 1.0167 1.0387 1.0040 1.0057 1.0032 1.0203 1.0219 1.0099 0.9981 0.9997</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="50">0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -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="52">0.9536 1.0018 0.2088 1.5640 1.5935 0.2039 1.5995 1.5900 2.0332 0.9292 0.9916 0.9220 0.9115 0.9529 1.0201 0.9148 0.9998 1.0078 0.9461 1.0143 1.0024 0.9240 1.0086 1.0059 1.3850 1.3556 0.9513 1.0028 0.9953 0.9875 0.9964 0.9817 0.9480 1.0008 1.0045 1.4226 1.4746 0.9063 1.4614 1.4848 0.8430 0.9953 0.9990 0.9941 1.1029 1.8328 0.9721 0.9705 0.9648 0.9953 0.9758 0.9771</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="52">0 16 0 22 1 2 1 6 2 6 3 4 3 7 4 7 5 22 6 18 7 19 8 9 8 12 8 14 8 26 9 10 9 27 9 28 10 11 10 29 10 30 11 13 11 31 11 32 12 16 12 17 13 15 13 33 13 34 14 35 14 36 14 37 15 21 15 38 15 39 16 18 17 19 17 40 18 20 19 20 20 41 21 42 21 43 21 44 22 23 23 24 23 45 24 25 24 46 25 47 25 48 25 49</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024625525</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1261.181995293529</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-34.93243 32.12300 -2.80943 -38.03875 37.44564 -0.59311 -4.50933 5.16919 0.65986</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.94620</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.48864</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
