<?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">5.0.4</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">35s16p2d 5s2p 18s5p2d 18s5p2d 18s5p2d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s4p2d 3s2p 4s3p2d 4s3p2d 4s3p2d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S H N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="39">1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.185946"
                        y3="-4.096493"
                        z3="-2.081001"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.734949"
                        y3="-1.511659"
                        z3="-1.408619"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.182486"
                        y3="3.89562"
                        z3="2.496629"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.063969"
                        y3="-0.303521"
                        z3="-1.915497"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.953862"
                        y3="-3.218785"
                        z3="1.235871"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.962523"
                        y3="-3.531929"
                        z3="1.564221"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.422235"
                        y3="0.787297"
                        z3="-1.269226"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.142775"
                        y3="-1.03197"
                        z3="0.716813"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.887611"
                        y3="2.093419"
                        z3="1.56318"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.549172"
                        y3="0.834394"
                        z3="1.082482"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.920113"
                        y3="2.911965"
                        z3="2.123845"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.239058"
                        y3="0.376697"
                        z3="1.147142"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.389744"
                        y3="2.455801"
                        z3="2.207654"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.723863"
                        y3="1.201008"
                        z3="1.726376"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.519245"
                        y3="-1.142795"
                        z3="0.102942"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.032572"
                        y3="-0.188993"
                        z3="-0.801256"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.325746"
                        y3="-2.218713"
                        z3="0.438935"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-3.354447"
                        y3="-0.35838"
                        z3="-1.205926"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-3.602971"
                        y3="-2.29229"
                        z3="-0.050695"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.167115"
                        y3="-1.373568"
                        z3="-0.866265"/>
                  <atom elementType="N"
                        id="a21"
                        x3="2.442427"
                        y3="-2.125647"
                        z3="-1.834017"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.961254"
                        y3="-3.263144"
                        z3="-1.320902"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.443903"
                        y3="-1.386945"
                        z3="-1.251351"/>
                  <atom elementType="N"
                        id="a24"
                        x3="2.402938"
                        y3="-3.661039"
                        z3="-0.16321"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.920557"
                        y3="-1.79032"
                        z3="-0.033989"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.38687"
                        y3="-3.001735"
                        z3="0.522151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.829076"
                        y3="-1.812473"
                        z3="-2.715666"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.17872"
                        y3="-3.085155"
                        z3="0.201631"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.454842"
                        y3="-0.10687"
                        z3="-2.823211"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.237208"
                        y3="0.220011"
                        z3="-1.618341"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.974922"
                        y3="-3.343847"
                        z3="1.482897"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.582403"
                        y3="-3.991289"
                        z3="1.395035"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.741439"
                        y3="-4.52055"
                        z3="0.249596"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.721377"
                        y3="0.339356"
                        z3="-1.840063"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.21048"
                        y3="-1.563982"
                        z3="1.671222"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.91591"
                        y3="2.431398"
                        z3="1.496913"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.32189"
                        y3="0.204123"
                        z3="0.657967"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.156382"
                        y3="3.081994"
                        z3="2.650605"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.750414"
                        y3="0.856979"
                        z3="1.797488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <formula concise="C15H14N6O2S2">
                  <atomArray count="15 14 6 2 2" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.3294999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H14N6O2S2/c16-10-8(12(22)20-14(24)18-10)7(6-4-2-1-3-5-6)9-11(17)19-15(25)21-13(9)23/h1-5,7,18-21H,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,13,10,14,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1,24.1,25.1/rA:39nS1S1HNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;/rC:4.1859,-4.0965,-2.081;-5.7349,-1.5117,-1.4086;1.1825,3.8956,2.4966;1.064,-.3035,-1.9155;-1.9539,-3.2188,1.2359;.9625,-3.5319,1.5642;-1.4222,.7873,-1.2692;-.1428,-1.032,.7168;1.8876,2.0934,1.5632;1.5492,.8344,1.0825;.9201,2.912,2.1238;.2391,.3767,1.1471;-.3897,2.4558,2.2077;-.7239,1.201,1.7264;-1.5192,-1.1428,.1029;-2.0326,-.189,-.8013;-2.3257,-2.2187,.4389;-3.3544,-.3584,-1.2059;-3.603,-2.2923,-.0507;-4.1671,-1.3736,-.8663;2.4424,-2.1256,-1.834;2.9613,-3.2631,-1.3209;1.4439,-1.3869,-1.2514;2.4029,-3.661,-.1632;.9206,-1.7903,-.034;1.3869,-3.0017,.5222;2.8291,-1.8125,-2.7157;-4.1787,-3.0852,.2016;1.4548,-.1069,-2.8232;.2372,.22,-1.6183;-.9749,-3.3438,1.4829;-2.5824,-3.9913,1.395;2.7414,-4.5206,.2496;-3.7214,.3394,-1.8401;-.2105,-1.564,1.6712;2.9159,2.4314,1.4969;2.3219,.2041,.658;-1.1564,3.082,2.6506;-1.7504,.857,1.7975;</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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">4315</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">3b-f_water__TDDFT</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">709</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2508.7583646327 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">2.000e-06</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-09</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">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</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">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 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">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 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-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</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">4.660e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.056 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">0.056 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.114 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="5">PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nproc 22 end</scalar>
                     </module>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">%basis</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">PCDTrimAuxJ Coulomb</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">PCDTrimAuxJK Coulomb</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">PCDTrimAuxC Coulomb</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">PCDThresh -1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">10000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">SMD true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">SMDSolvent "water"</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">tddft</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nroots 200</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxdim 100</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">DoNTO true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">NTOStates 1,2,3,4,5,6,7,8,9,10</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="S"
                        id="a1"
                        x3="4.185946"
                        y3="-4.096493"
                        z3="-2.081001"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.734949"
                        y3="-1.511659"
                        z3="-1.408619"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.182486"
                        y3="3.89562"
                        z3="2.496629"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.063969"
                        y3="-0.303521"
                        z3="-1.915497"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.953862"
                        y3="-3.218785"
                        z3="1.235871"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.962523"
                        y3="-3.531929"
                        z3="1.564221"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.422235"
                        y3="0.787297"
                        z3="-1.269226"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.142775"
                        y3="-1.03197"
                        z3="0.716813"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.887611"
                        y3="2.093419"
                        z3="1.56318"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.549172"
                        y3="0.834394"
                        z3="1.082482"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.920113"
                        y3="2.911965"
                        z3="2.123845"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.239058"
                        y3="0.376697"
                        z3="1.147142"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.389744"
                        y3="2.455801"
                        z3="2.207654"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.723863"
                        y3="1.201008"
                        z3="1.726376"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.519245"
                        y3="-1.142795"
                        z3="0.102942"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.032572"
                        y3="-0.188993"
                        z3="-0.801256"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.325746"
                        y3="-2.218713"
                        z3="0.438935"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-3.354447"
                        y3="-0.35838"
                        z3="-1.205926"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-3.602971"
                        y3="-2.29229"
                        z3="-0.050695"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.167115"
                        y3="-1.373568"
                        z3="-0.866265"/>
                  <atom elementType="N"
                        id="a21"
                        x3="2.442427"
                        y3="-2.125647"
                        z3="-1.834017"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.961254"
                        y3="-3.263144"
                        z3="-1.320902"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.443903"
                        y3="-1.386945"
                        z3="-1.251351"/>
                  <atom elementType="N"
                        id="a24"
                        x3="2.402938"
                        y3="-3.661039"
                        z3="-0.16321"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.920557"
                        y3="-1.79032"
                        z3="-0.033989"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.38687"
                        y3="-3.001735"
                        z3="0.522151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.829076"
                        y3="-1.812473"
                        z3="-2.715666"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.17872"
                        y3="-3.085155"
                        z3="0.201631"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.454842"
                        y3="-0.10687"
                        z3="-2.823211"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.237208"
                        y3="0.220011"
                        z3="-1.618341"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.974922"
                        y3="-3.343847"
                        z3="1.482897"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.582403"
                        y3="-3.991289"
                        z3="1.395035"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.741439"
                        y3="-4.52055"
                        z3="0.249596"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.721377"
                        y3="0.339356"
                        z3="-1.840063"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.21048"
                        y3="-1.563982"
                        z3="1.671222"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.91591"
                        y3="2.431398"
                        z3="1.496913"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.32189"
                        y3="0.204123"
                        z3="0.657967"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.156382"
                        y3="3.081994"
                        z3="2.650605"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.750414"
                        y3="0.856979"
                        z3="1.797488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <formula concise="C15H14N6O2S2">
                  <atomArray count="15 14 6 2 2" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.3294999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H14N6O2S2/c16-10-8(12(22)20-14(24)18-10)7(6-4-2-1-3-5-6)9-11(17)19-15(25)21-13(9)23/h1-5,7,18-21H,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,13,10,14,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1,24.1,25.1/rA:39nS1S1HNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;/rC:4.1859,-4.0965,-2.081;-5.7349,-1.5117,-1.4086;1.1825,3.8956,2.4966;1.064,-.3035,-1.9155;-1.9539,-3.2188,1.2359;.9625,-3.5319,1.5642;-1.4222,.7873,-1.2692;-.1428,-1.032,.7168;1.8876,2.0934,1.5632;1.5492,.8344,1.0825;.9201,2.912,2.1238;.2391,.3767,1.1471;-.3897,2.4558,2.2077;-.7239,1.201,1.7264;-1.5192,-1.1428,.1029;-2.0326,-.189,-.8013;-2.3257,-2.2187,.4389;-3.3544,-.3584,-1.2059;-3.603,-2.2923,-.0507;-4.1671,-1.3736,-.8663;2.4424,-2.1256,-1.834;2.9613,-3.2631,-1.3209;1.4439,-1.3869,-1.2514;2.4029,-3.661,-.1632;.9206,-1.7903,-.034;1.3869,-3.0017,.5222;2.8291,-1.8125,-2.7157;-4.1787,-3.0852,.2016;1.4548,-.1069,-2.8232;.2372,.22,-1.6183;-.9749,-3.3438,1.4829;-2.5824,-3.9913,1.395;2.7414,-4.5206,.2496;-3.7214,.3394,-1.8401;-.2105,-1.564,1.6712;2.9159,2.4314,1.4969;2.3219,.2041,.658;-1.1564,3.082,2.6506;-1.7504,.857,1.7975;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">S H N O C</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 1.2000 1.8900 1.5200 1.8500</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2610.6980</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1330.9730</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1854.22049622</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2508.75836463</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4362.97886085</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7527.37469610</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3164.39583524</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.07196637</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3701.64303797</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1847.42254175</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00367970</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">97.000081472387</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">97.000081472387</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">194.000162944773</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-141.475246967135</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.795216813907</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-148.270463781041</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="709">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="709">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="709"
                            units="nonsi:electronvolt">-2421.9276 -2421.9201 -522.7182 -522.6791 -393.8432 -393.8144 -393.5206 -393.5095 -392.6288 -392.4970 -282.2917 -282.2882 -281.7382 -281.7069 -281.6938 -281.6601 -279.2807 -278.8858 -278.8403 -278.7595 -278.4636 -278.4610 -278.4125 -278.4017 -278.3989 -216.9477 -216.9405 -160.8310 -160.8237 -160.6654 -160.6583 -160.5853 -160.5784 -30.0010 -29.9294 -29.0287 -28.9382 -27.2573 -27.1063 -25.7271 -25.6429 -24.3952 -23.4684 -22.6814 -22.0532 -21.0674 -20.9637 -20.8489 -19.2422 -19.0798 -18.9009 -18.5359 -18.4819 -17.1646 -17.0957 -16.7747 -16.5376 -16.3418 -15.5561 -15.3664 -15.3111 -14.4617 -14.2989 -14.1906 -13.9259 -13.7637 -13.7209 -13.6425 -12.9805 -12.6636 -12.6034 -12.3257 -12.0286 -11.8280 -11.7749 -11.6898 -11.5028 -11.1581 -11.0635 -10.9592 -10.8049 -10.5395 -10.1476 -9.5825 -9.4372 -8.5518 -8.4113 -8.3923 -8.3109 -7.4044 -7.3130 -7.1401 -7.0238 -6.7114 -6.6959 -6.5574 -6.1207 -1.1046 -0.8920 -0.7011 -0.5273 -0.2508 -0.1527 -0.1019 0.1167 0.2729 0.3885 0.6520 0.7021 0.7806 0.8402 0.9357 0.9941 1.0372 1.2386 1.2712 1.3191 1.5965 1.6385 1.7873 1.9076 2.0469 2.0762 2.2022 2.2415 2.2797 2.3419 2.4422 2.5011 2.5817 2.6766 2.7979 2.8164 2.9058 2.9244 2.9914 3.0317 3.0525 3.1010 3.1127 3.2637 3.2751 3.3106 3.4041 3.5031 3.5206 3.5538 3.6368 3.6766 3.7676 3.7881 3.8646 3.9533 4.0461 4.0862 4.1419 4.1851 4.3016 4.4357 4.4746 4.4961 4.5595 4.6845 4.7662 4.8325 4.8613 4.8818 4.9878 5.0305 5.1515 5.1628 5.2312 5.3374 5.3551 5.5612 5.6442 5.6586 5.7828 5.8230 5.8328 5.9511 6.0448 6.0791 6.1566 6.1882 6.3001 6.3847 6.4824 6.5319 6.5949 6.6804 6.7500 6.8200 6.8491 6.8728 6.9062 7.0269 7.1077 7.2135 7.2440 7.3148 7.3892 7.4634 7.5138 7.6438 7.7258 7.7729 7.8140 7.8593 7.9124 7.9634 8.0788 8.1179 8.1857 8.2728 8.3158 8.3629 8.4453 8.5060 8.5795 8.6758 8.7518 8.8061 8.9015 8.9940 9.0412 9.0912 9.1304 9.1669 9.2721 9.3477 9.4164 9.4679 9.6246 9.6309 9.6910 9.7572 9.8321 9.8908 9.9324 10.0334 10.0903 10.2148 10.3179 10.3357 10.4536 10.4988 10.5635 10.6951 10.8274 10.9204 10.9237 11.0300 11.1193 11.2894 11.4410 11.4989 11.6192 11.6301 11.7284 11.8564 11.9629 11.9770 12.1282 12.1803 12.3257 12.4294 12.5886 12.6608 12.6708 12.7665 12.9832 13.0234 13.2905 13.3555 13.4850 13.5569 13.6285 13.6911 13.8774 13.9755 14.0291 14.1589 14.1722 14.3236 14.4363 14.5191 14.6215 14.8065 14.8322 14.8998 14.9456 15.0905 15.1482 15.2178 15.2832 15.3869 15.5310 15.6755 15.7835 15.8405 15.9453 16.0094 16.1366 16.1768 16.2123 16.3143 16.3482 16.4887 16.5390 16.5728 16.7291 16.8658 16.8773 16.9188 17.0397 17.1416 17.2798 17.3541 17.4845 17.5959 17.6885 17.8088 17.8668 17.9473 18.0178 18.1812 18.2432 18.3189 18.4705 18.5609 18.6391 18.7863 18.8831 18.9042 19.0332 19.1602 19.2052 19.2851 19.3934 19.4897 19.7113 19.8106 19.8580 19.9886 20.1202 20.2959 20.3842 20.4622 20.5919 20.7080 20.7780 21.0039 21.0225 21.1387 21.1910 21.2097 21.4457 21.4981 21.6060 21.7390 21.8242 21.8403 21.9456 22.0624 22.1657 22.2193 22.2908 22.3944 22.4168 22.5905 22.6279 22.8207 22.8917 23.0585 23.1551 23.2463 23.3047 23.3534 23.3559 23.5532 23.7519 23.8239 23.9186 24.0239 24.1298 24.2704 24.3169 24.4779 24.5312 24.6170 24.7942 24.8999 24.9935 25.1145 25.1429 25.3381 25.6734 25.6765 25.8137 25.9206 26.0673 26.1348 26.2193 26.3465 26.5644 26.6763 26.7220 26.9608 27.0407 27.1415 27.1672 27.3378 27.6094 27.8664 27.9274 28.1571 28.2490 28.2895 28.5399 28.6953 28.7822 29.0083 29.1453 29.4339 29.5362 29.6227 29.7721 29.8183 29.9624 30.0572 30.2818 30.2978 30.5755 30.6872 30.7221 30.8941 30.9895 31.2618 31.4216 31.5759 31.7941 31.9301 32.0966 32.4898 32.5241 32.8782 32.9968 33.1473 33.2818 33.7357 33.9149 34.1150 34.5836 34.7175 34.8606 34.9239 35.0869 35.2331 35.5027 35.6157 35.6356 35.8080 36.0606 36.2997 36.6269 36.7295 36.7816 37.0135 37.1898 37.3221 37.6784 37.7651 38.1533 38.2639 38.3269 38.5189 38.7768 38.8833 38.9876 39.1523 39.1876 39.4752 39.8058 40.0489 40.1815 40.2451 40.4640 40.7484 41.0984 41.1670 41.4615 41.5708 41.8781 42.0113 42.3610 42.3977 42.5112 42.6843 42.8250 43.0055 43.1693 43.4892 43.6092 43.6451 43.7736 43.9121 43.9845 44.2966 44.3817 44.6750 44.9027 44.9476 45.2337 45.4008 45.6573 45.7837 45.9400 46.2549 46.4179 46.5389 46.7783 46.9486 47.0949 47.2921 47.4313 47.5146 47.5855 47.9768 48.0466 48.2518 48.4643 48.6732 48.8256 48.9024 49.1353 49.2648 49.4729 49.5517 49.7383 49.9269 50.2601 50.4164 50.6086 50.8452 50.8750 51.0981 51.2025 51.3775 51.6181 51.9224 52.2505 52.4065 52.5214 52.7714 52.9016 53.2407 53.3659 53.5029 53.9110 53.9796 54.1137 54.2419 54.3602 54.5414 54.9170 55.0636 55.2880 55.3772 55.6055 55.6651 55.7061 55.8289 56.0618 56.6045 56.8329 56.9432 57.1685 57.2331 57.2756 57.6167 57.6379 57.9358 58.1068 58.2496 58.3702 58.7941 58.9915 59.0915 59.4558 59.4803 59.9625 60.1658 60.2643 60.4839 60.7603 61.0212 61.2035 61.3261 61.7396 61.9904 62.1267 62.4617 62.6195 62.6493 62.8728 63.1665 63.5159 63.5849 63.7531 63.9898 64.3201 64.4973 65.0521 65.1399 65.5350 65.8689 65.9694 66.4704 66.5378 66.8617 66.9310 67.0606 67.4819 67.7239 67.8867 68.2614 68.4126 68.6544 68.6871 69.0712 69.1776 69.5514 69.5951 69.7157 69.7907 69.9034 69.9379 70.1821 70.4466 70.8200 71.0530 71.2165 71.6863 71.7525 72.2997 72.8102 72.9640 73.4109 73.5982 74.0430 74.2541 74.4716 74.6740 75.3484 75.6658 76.1556 76.2938 77.2513 77.6971 78.5839 78.8379 79.0609 79.3486 80.0419 80.5060 80.5687 81.1799 81.6696 81.9864 82.8310 83.6204 84.2641 85.0713 85.6704 86.1491 86.6316 87.0597 87.8417 88.6683 89.0043 90.6610 90.8116 90.9393 94.5204 94.8678 95.1943 95.6596 96.0636 96.9685 97.2228 97.9725 98.2374 98.8280 99.4866 99.7795 100.2640 100.9716 102.5520 103.4943 104.1702 104.7179 105.5227 107.5696 109.0532 124.9017 128.9498 130.4040 139.1968</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="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S H N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">-0.313727 -0.310059 -0.619530 -0.131930 -0.217973 -0.956056 -1.034516 1.068005 -0.378669 1.218349 0.549015 1.512238 -0.413420 1.073141 1.390450 0.413514 0.529597 -0.446288 -0.510632 0.472858 -0.332155 0.450223 -0.406198 -0.497426 0.902932 0.857108 -0.008427 0.029187 -0.067202 0.058253 -0.017665 -0.025088 0.024063 0.005832 -0.527341 -0.729385 -0.920727 -0.719543 -0.970808</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S H N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">0.474693 0.475446 0.011798 0.379112 0.377498 0.056272 0.077804 -0.085024 0.003104 0.044180 -0.007717 -0.143275 0.001686 0.040468 -0.044683 -0.337647 -0.172876 0.157240 0.168932 -0.715370 0.169053 -0.715368 -0.187174 0.156330 -0.053096 -0.339604 0.054965 0.055584 0.035843 -0.096804 -0.076965 0.035668 0.047012 0.046646 0.038218 0.014342 0.013993 0.014380 0.025337</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S H N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">16.3137 16.3101 1.6195 7.1319 7.2180 8.9561 9.0345 4.9320 6.3787 4.7817 5.4510 4.4878 6.4134 4.9269 4.6095 5.5865 5.4704 7.4463 7.5106 5.5271 7.3322 5.5498 6.4062 7.4974 5.0971 5.1429 1.0084 0.9708 1.0672 0.9417 1.0177 1.0251 0.9759 0.9942 1.5273 1.7294 1.9207 1.7195 1.9708</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">16.0000 16.0000 1.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="39">-0.3137 -0.3101 -0.6195 -0.1319 -0.2180 -0.9561 -1.0345 1.0680 -0.3787 1.2183 0.5490 1.5122 -0.4134 1.0731 1.3905 0.4135 0.5296 -0.4463 -0.5106 0.4729 -0.3322 0.4502 -0.4062 -0.4974 0.9029 0.8571 -0.0084 0.0292 -0.0672 0.0583 -0.0177 -0.0251 0.0241 0.0058 -0.5273 -0.7294 -0.9207 -0.7195 -0.9708</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">1.6875 1.6939 0.4289 2.9897 3.0311 1.2337 1.3632 0.2147 3.0253 -2.2279 3.2005 4.4658 3.4303 -3.3675 1.1002 1.8394 -2.4436 2.7886 2.7846 3.0389 2.6592 3.0711 0.8204 2.8608 2.7741 -0.8674 0.8408 0.8246 0.8525 0.8048 0.9358 0.8303 0.8591 0.8579 0.6276 0.4189 -0.3296 0.4080 -0.2353</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">1.6875 1.6939 0.4289 2.9897 3.0311 1.2337 1.3632 0.2147 3.0253 -2.2279 3.2005 4.4658 3.4303 -3.3675 1.1002 1.8394 -2.4436 2.7886 2.7846 3.0389 2.6592 3.0711 0.8204 2.8608 2.7741 -0.8674 0.8408 0.8246 0.8525 0.8048 0.9358 0.8303 0.8591 0.8579 0.6276 0.4189 -0.3296 0.4080 -0.2353</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">-0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -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="160">1.7019 0.1358 1.7355 0.1546 0.2378 0.1277 1.1299 -0.3693 1.1834 0.8830 0.1528 -0.4820 1.1254 0.1134 0.9758 1.1430 -0.1243 1.0176 0.1365 0.2232 -0.1037 1.1774 -0.1261 0.2279 -0.1803 0.1727 0.6391 -1.3840 -0.2636 2.3409 0.7331 -1.8301 1.4689 -0.3768 -0.6833 0.1170 0.1172 -0.2388 0.8721 -0.1807 0.5315 -0.5252 -0.9358 -0.5479 1.1099 1.8254 -1.7388 0.1769 0.1834 -0.1528 0.1960 -0.2809 0.8853 0.1037 -0.6646 1.3577 -1.4292 0.1016 -0.2869 0.5232 -0.3272 0.4896 -1.5054 -0.3381 0.9767 1.7516 -0.5333 -0.2154 0.1030 0.2301 0.1787 -0.1008 -1.5175 0.9295 -0.1513 -0.1140 -0.3236 0.1631 0.4766 1.0807 0.1518 0.9832 1.0893 -0.1562 0.3648 -0.2524 0.1131 -0.1048 -0.1558 1.0178 -0.2022 -0.1267 -0.3776 0.2639 -1.5523 0.2179 -1.4886 0.1101 0.4674 0.1951 -0.2976 0.4824 0.1495 0.2048 -0.2334 0.1066 0.1148 0.3714 -0.1611 -0.5151 0.7872 -0.2220 0.3825 -0.2706 -0.1334 0.6608 -0.1517 0.1750 -0.3071 0.1723 0.4236 -0.3004 -0.2353 -0.2280 -0.3037 0.1045 0.9276 1.1312 1.0329 1.1728 -0.1308 -0.1296 0.9902 0.6293 0.1072 -0.1058 1.1309 -0.1049 0.8809 0.1004 -0.2334 -0.1375 -0.1420 -0.1200 -0.8288 0.3943 0.4017 0.4197 1.1302 -0.5454 -0.1729 0.1508 0.1702 0.5380 0.1863 -0.1279 -0.1671 -0.1497 -0.1282 0.1368</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="160">0 21 0 22 1 19 2 8 2 12 3 11 3 22 3 24 3 28 3 29 4 7 4 14 4 16 4 24 4 30 4 31 5 7 5 25 5 30 6 7 6 11 6 15 6 17 6 22 6 24 6 29 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 17 7 21 7 22 7 24 7 25 7 29 7 34 7 36 7 38 8 9 8 10 8 11 8 12 8 22 8 24 8 25 8 35 8 36 8 38 9 10 9 11 9 13 9 15 9 22 9 24 9 25 9 35 9 36 9 38 10 11 10 12 10 13 10 22 10 25 10 35 10 37 10 38 11 12 11 13 11 14 11 15 11 24 11 25 11 34 11 36 11 37 11 38 12 13 12 14 12 15 12 16 12 25 12 35 12 37 12 38 13 25 13 34 13 36 13 37 13 38 14 15 14 16 14 17 14 18 14 19 14 22 14 24 14 25 14 27 14 30 14 31 14 33 14 34 14 38 15 16 15 17 15 19 15 24 15 29 15 33 15 38 16 17 16 18 16 19 16 22 16 24 16 27 16 31 16 34 16 38 17 18 17 19 17 33 18 19 18 27 19 27 19 33 20 21 20 22 20 24 20 25 20 26 21 22 21 23 21 24 21 25 21 26 21 32 22 24 22 25 22 36 23 24 23 25 23 32 24 25 24 29 24 30 24 32 24 34 24 36 25 30 25 32 28 29 30 31 30 34</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="tddft" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="excitedstates">
                     <scalar dataType="xsd:string" dictRef="o:type">SINGLET</scalar>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">1</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.151526</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="5">93 93 94 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="5">a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="5">98 99 97 98 97</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="5">a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="5">0.357155 0.018728 0.548291 0.027873 0.026550</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="5">-0.59762478 0.13685123 0.74046680 -0.16695137 0.16294088</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">2</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.151654</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="5">93 93 94 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="5">a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="5">97 98 98 99 98</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="5">a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="5">0.570876 0.012306 0.352497 0.018427 0.016544</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="5">0.75556334 0.11093323 -0.59371433 0.13574701 -0.12862411</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">3</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.156711</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="1">96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="1">a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="1">97</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="1">a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="1">0.961385</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="1">-0.98050261</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">4</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.166671</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">97 98 99</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.011236 0.394732 0.541410</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="3">0.10600020 -0.62827703 -0.73580553</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">5</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.169747</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="2">96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="2">a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="2">98 99</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="2">a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="2">0.553734 0.395893</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="2">-0.74413324 0.62920052</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">6</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.175753</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="5">85 87 89 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="5">a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="5">97 98 99 99 100</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="5">a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="5">0.016595 0.012852 0.025280 0.012579 0.879893</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="5">-0.12882331 0.11336799 0.15899693 0.11215582 -0.93802599</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">7</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.177907</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="4">89 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="4">97 97 97 98</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="4">0.011596 0.022852 0.890871 0.012366</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="4">-0.10768409 -0.15117021 0.94385952 0.11120236</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">8</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.181044</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">91 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">100 98 99</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.019531 0.458856 0.450382</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="3">0.13975320 0.67738903 0.67110513</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">9</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.183781</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">93 93 94 94 95 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="9">99 100 98 99 98 99 100 100 101</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="9">0.021581 0.013165 0.017359 0.015059 0.404312 0.371867 0.023731 0.019064 0.040725</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">-0.14690400 0.11474014 0.13175426 0.12271606 -0.63585557 0.60980930 -0.15404858 0.13807175 0.20180384</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">10</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.185621</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">93 93 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="6">99 100 99 100 100 101</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="6">0.129895 0.025507 0.095010 0.017553 0.059394 0.596630</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.36040924 -0.15970901 -0.30823687 0.13248614 0.24370902 0.77241841</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">11</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.186388</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">93 93 93 94 94 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="9">98 99 100 99 100 98 99 100 101</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="9">0.016459 0.276377 0.019281 0.103161 0.066602 0.038536 0.069612 0.051622 0.300794</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">0.12829338 0.52571532 -0.13885746 -0.32118617 0.25807378 -0.19630513 0.26384080 0.22720476 -0.54844649</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">12</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.187301</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">91 93 94 94 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="6">99 100 98 99 100 100</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="6">0.023383 0.137942 0.031420 0.297362 0.033576 0.403778</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.15291600 0.37140502 0.17725610 0.54530888 0.18323640 0.63543509</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">13</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.189217</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">91 93 93 93 94 94 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="8">a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="8">99 98 99 100 98 99 100 100</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="8">a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="8">0.021141 0.024766 0.170682 0.041834 0.014870 0.096358 0.230481 0.316369</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">-0.14539860 0.15737199 0.41313678 0.20453394 0.12194092 0.31041578 0.48008464 -0.56246707</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">14</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.189953</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">104 102 103</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.022165 0.897437 0.013817</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="3">-0.14887855 -0.94733159 -0.11754442</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">15</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.191413</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="5">92 93 93 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="5">a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="5">97 97 98 97 98</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="5">a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="5">0.729945 0.056073 0.062168 0.064907 0.025172</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="5">-0.85436791 -0.23679761 0.24933552 0.25476842 -0.15865747</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">16</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.191761</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">104 102 103</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.018126 0.021681 0.911062</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="3">-0.13463430 0.14724441 -0.95449550</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">17</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.193695</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="7">93 93 93 94 94 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="7">a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="7">97 98 100 97 98 99 100</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="7">a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="7">0.226649 0.138087 0.011874 0.205754 0.361373 0.018208 0.013920</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="7">0.47607658 0.37160051 -0.10897000 0.45360151 0.60114308 -0.13493735 -0.11798268</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">18</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.194593</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">92 92 93 93 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="6">97 98 97 98 97 98</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="6">0.189901 0.021998 0.112665 0.353990 0.133474 0.135775</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.43577666 0.14831883 -0.33565569 0.59497054 0.36534082 -0.36847698</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">19</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.196668</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">89 90 91 92 92 92 92 92 92 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">98 101 97 98 99 100 101 102 103 102</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.041084 0.030286 0.626828 0.025408 0.052329 0.026319 0.014457 0.026311 0.010737 0.024349</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">-0.20269092 0.17402900 0.79172464 0.15939947 0.22875635 -0.16223149 -0.12023642 0.16220701 -0.10361718 -0.15604248</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">20</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.197721</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">89 90 90 91 91 91 92 92 92 92 92 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">98 97 101 97 98 101 98 99 100 101 102 102</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.010934 0.041934 0.035675 0.185781 0.013064 0.012504 0.089219 0.355067 0.052842 0.011199 0.019356 0.032814</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.10456793 0.20477747 0.18887938 -0.43102322 0.11429845 0.11181984 0.29869512 0.59587495 -0.22987325 -0.10582490 0.13912504 -0.18114711</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">21</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.198592</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">92 92 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="6">98 99 101 102 103 104</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="6">0.035605 0.024377 0.044645 0.149888 0.077404 0.595105</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.18869249 0.15613119 0.21129267 0.38715434 0.27821522 0.77143022</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">22</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.199248</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">90 90 90 90 90 91 91 92 92 92 92 92 92 93 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">97 98 100 101 103 101 103 98 99 100 101 102 103 100 101 102 103 104</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.024009 0.011836 0.011232 0.061443 0.021494 0.026911 0.015047 0.228308 0.135012 0.034971 0.029923 0.084359 0.027449 0.013674 0.026227 0.029664 0.073867 0.049790</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.15494919 0.10879449 0.10598270 0.24787721 -0.14660695 0.16404717 -0.12266710 -0.47781554 -0.36744029 -0.18700617 -0.17298216 0.29044619 -0.16567859 -0.11693597 0.16194872 -0.17223114 0.27178533 0.22313650</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">23</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.201374</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">86 90 92 92 92 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="6">99 97 98 99 100 101</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="6">0.020023 0.078523 0.481527 0.269842 0.030113 0.016994</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">-0.14150162 -0.28021940 -0.69392113 0.51946293 -0.17353122 -0.13036028</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">24</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.202370</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="5">89 90 90 91 92</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="5">a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="5">97 97 98 98 98</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="5">a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="5">0.321617 0.168933 0.031024 0.352609 0.010911</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="5">0.56711284 0.41101440 0.17613555 -0.59380858 -0.10445559</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">25</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.204377</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">89 92 92 92 93 93 94 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">101 98 99 100 99 100 100 101 102 103 104</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.027178 0.028223 0.014014 0.068368 0.051485 0.013796 0.079588 0.614620 0.010208 0.023411 0.015007</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.16485731 -0.16799837 0.11837899 0.26147266 0.22690226 0.11745729 -0.28211278 0.78397680 -0.10103412 -0.15300633 -0.12250402</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">26</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.204611</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">91 91 92 92 93 94 94 95 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">98 99 100 101 99 99 100 100 101 103</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.025132 0.011844 0.052463 0.015840 0.223940 0.060600 0.336154 0.021451 0.140082 0.016000</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">-0.15853094 -0.10882786 -0.22904883 0.12585783 -0.47322249 -0.24617012 0.57978763 0.14646267 0.37427480 -0.12649125</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">27</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.204935</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">89 89 90 91 91 92 92 93 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">97 98 97 97 98 98 100 100 99 102</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.087441 0.026686 0.542950 0.053885 0.069941 0.028477 0.014333 0.047311 0.025806 0.014497</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">0.29570465 -0.16335850 -0.73685131 -0.23213116 -0.26446357 0.16874986 -0.11972023 -0.21751073 0.16064155 -0.12040385</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">28</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.205504</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">89 90 92 92 92 93 94 95 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">97 97 100 101 102 100 99 101 102 103</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.017499 0.039474 0.100948 0.016146 0.010654 0.464658 0.210208 0.014903 0.016370 0.021614</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">-0.13228376 0.19868113 -0.31772353 0.12706505 -0.10321588 -0.68165853 0.45848441 0.12207665 0.12794516 -0.14701683</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">29</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.207343</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">92 93 94 94 94 94 94 94 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">100 104 101 102 103 104 105 107 102 103</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.012716 0.292206 0.068759 0.234119 0.202933 0.011156 0.026986 0.013012 0.019461 0.028152</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">-0.11276392 0.54056036 -0.26221983 -0.48385843 -0.45048126 0.10562385 -0.16427514 -0.11407036 -0.13950206 -0.16778644</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">30</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.207585</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">89 91 91 92 93 93 93 93 93 94 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">97 98 99 100 101 102 103 105 108 100 104 104</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.028304 0.030280 0.016690 0.018374 0.061825 0.214836 0.192676 0.022480 0.010509 0.010734 0.271696 0.022070</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.16823772 0.17401236 0.12919042 0.13555099 -0.24864643 -0.46350382 -0.43894826 -0.14993383 0.10251286 0.10360289 0.52124495 0.14856115</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">31</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.207981</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">89 90 91 91 92 93 93 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="9">97 98 98 99 100 102 103 104 100</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="9">0.240061 0.038919 0.268204 0.260029 0.013914 0.018885 0.017359 0.025356 0.015028</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">0.48995996 0.19727952 0.51788371 0.50993048 -0.11795772 0.13742161 0.13175205 -0.15923665 -0.12258725</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">32</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.209278</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">90 92 92 93 93 93 94 94 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">99 99 100 99 100 103 99 100 102 103</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.022446 0.039315 0.401352 0.041808 0.159794 0.010914 0.022831 0.136018 0.044724 0.016367</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">0.14981992 -0.19828106 -0.63352350 0.20446905 0.39974234 -0.10446926 -0.15109834 -0.36880566 0.21148086 -0.12793336</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">33</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.210712</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">89 89 91 91 91 92 92 94 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">97 100 98 99 100 101 102 100 100 102 103 106</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.143281 0.011247 0.138359 0.419095 0.014511 0.016208 0.018853 0.011096 0.015626 0.064565 0.024485 0.012792</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.37852477 -0.10605187 0.37196625 -0.64737561 -0.12046033 0.12731121 -0.13730586 -0.10533786 0.12500455 -0.25409737 0.15647670 0.11310389</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">34</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.211070</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 89 89 90 90 91 91 92 92 92 92 94 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">97 102 103 98 101 98 99 100 101 102 103 102 102 103 104 105 106</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.018485 0.019437 0.012961 0.011831 0.011308 0.020498 0.143225 0.014397 0.017833 0.064557 0.041245 0.026335 0.359530 0.054684 0.035820 0.012185 0.064359</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.13596108 0.13941750 -0.11384783 -0.10877080 -0.10634014 -0.14316980 0.37845135 -0.11998665 0.13353842 -0.25408040 0.20308749 0.16228078 -0.59960833 0.23384592 0.18926087 0.11038616 0.25369082</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">35</scalar>
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                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">92 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="6">102 102 103 104 105 106</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="6">0.018503 0.012133 0.081096 0.010020 0.449951 0.339989</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">-0.13602544 -0.11015095 0.28477380 -0.10009751 -0.67078416 -0.58308551</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">36</scalar>
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                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">89 89 90 90 91 91 91 92 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">97 98 98 99 97 100 102 100 103 104 105 106 108</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.037616 0.044835 0.310254 0.051861 0.010787 0.011927 0.014990 0.010091 0.022096 0.058312 0.141317 0.139091 0.014038</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.19394778 0.21174191 0.55700457 0.22773110 0.10385932 -0.10920867 -0.12243355 0.10045516 0.14864790 0.24147874 0.37592162 -0.37294957 -0.11848153</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">37</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.212824</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">89 89 89 90 90 91 92 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">97 98 99 98 99 103 100 103 104 105 106</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.022890 0.021407 0.011377 0.341060 0.061944 0.014346 0.011331 0.012281 0.071045 0.116507 0.191677</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.15129531 -0.14631111 -0.10666440 0.58400334 0.24888462 0.11977528 0.10644659 0.11081915 -0.26654291 -0.34133114 0.43780954</array>
                     </module>
                     <module cmlx:templateRef="root">
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                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">90 94 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="8">a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="8">98 103 101 102 103 104 105 106</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="8">a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="8">0.058053 0.019816 0.011185 0.116579 0.426698 0.211625 0.036802 0.036730</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">-0.24094288 -0.14077045 0.10575720 0.34143610 0.65322117 -0.46002717 0.19183786 0.19165109</array>
                     </module>
                     <module cmlx:templateRef="root">
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                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">89 90 90 91 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="8">a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="8">98 97 99 97 98 104 105 106</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="8">a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="8">0.683868 0.054324 0.083819 0.029570 0.011159 0.012449 0.021838 0.026615</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">-0.82696311 0.23307458 0.28951453 -0.17195964 -0.10563835 0.11157450 0.14777617 -0.16314136</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">40</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.215647</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">89 89 89 90 90 90 91 92</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="8">a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="8">97 98 100 98 99 100 100 100</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="8">a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="8">0.016118 0.065748 0.012464 0.119611 0.631569 0.021741 0.046466 0.013348</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">0.12695787 0.25641403 -0.11164270 -0.34584765 0.79471312 -0.14744664 -0.21556084 0.11553268</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">41</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.217003</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">91 91 91 94 95 96 96 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">100 102 103 104 104 105 106 107 108 110 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.085270 0.034143 0.028149 0.013781 0.320892 0.104459 0.116591 0.096384 0.056164 0.015884 0.015440</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.29201105 -0.18477923 -0.16777647 -0.11739215 0.56647301 -0.32320071 0.34145385 0.31045701 -0.23698918 0.12603005 -0.12425648</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">42</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.217608</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">85 87 89 90 90 91 93 94 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">97 98 98 99 100 100 101 101 99 104 105 106 107</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.022865 0.015505 0.026695 0.038728 0.059375 0.561044 0.037469 0.047504 0.010108 0.033053 0.017594 0.014167 0.019941</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">0.15121033 -0.12451854 0.16338521 0.19679343 0.24366998 0.74902840 0.19357032 -0.21795521 -0.10053645 0.18180529 -0.13264133 0.11902424 0.14121383</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">43</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.218233</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">88 88 88 89 90 91 91 93 94 94 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">97 99 100 99 99 99 100 101 101 102 103 101</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.011293 0.013227 0.013146 0.011995 0.012146 0.010589 0.064823 0.127025 0.561596 0.025329 0.023616 0.012240</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">-0.10626967 -0.11500674 -0.11465544 0.10951979 0.11021024 -0.10290195 0.25460367 -0.35640514 0.74939700 -0.15915008 -0.15367568 0.11063641</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">44</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.218928</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">87 88 88 88 89 89 90 92 93</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="9">98 97 99 100 99 100 98 100 101</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="9">0.010410 0.105027 0.171748 0.188248 0.188443 0.016659 0.010137 0.012498 0.155920</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">0.10202793 0.32407839 0.41442471 0.43387572 -0.43410050 -0.12907095 -0.10068236 0.11179236 -0.39486658</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">45</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.219595</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">88 88 88 89 93 93 93 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="8">a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="8">97 99 100 99 101 102 103 101</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="8">a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="8">0.013995 0.010733 0.011531 0.069946 0.549671 0.024721 0.017126 0.237515</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">0.11830008 0.10359796 0.10738080 -0.26447374 0.74139805 -0.15722759 -0.13086562 0.48735481</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">46</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.220497</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">85 87 88 88 88 89 89 90 90 93 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">97 98 97 99 100 99 100 98 100 101 101</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.040268 0.024695 0.026332 0.094352 0.112903 0.517924 0.021571 0.010122 0.014047 0.010630 0.010365</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">0.20066908 -0.15714650 0.16227091 0.30716784 0.33601047 0.71966970 -0.14686933 0.10060861 -0.11852133 0.10310300 0.10181017</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">47</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.222600</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">86 89 89 90 91 92 92 93 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">99 99 100 100 100 101 102 102 102 103 105 107</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.024978 0.013775 0.061627 0.380571 0.021421 0.109521 0.024387 0.012167 0.124766 0.055988 0.028220 0.014059</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.15804474 -0.11736584 0.24824859 -0.61690430 0.14636083 -0.33094031 -0.15616437 -0.11030256 0.35322217 -0.23661794 -0.16798889 0.11856915</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">48</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.223003</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="4">86 90 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="4">99 100 102 103</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="4">0.014794 0.164458 0.382117 0.344000</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="4">0.12163149 -0.40553370 -0.61815587 0.58651499</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">49</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.223276</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">90 91 91 92 92 92 92 93 94 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">100 100 104 101 102 103 105 102 103 104 105 106 107 108 110</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.124463 0.012967 0.011982 0.017461 0.049467 0.050871 0.021721 0.039273 0.018812 0.049113 0.210009 0.011062 0.211247 0.018344 0.010349</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.35279308 -0.11387429 0.10946063 -0.13213939 -0.22241172 -0.22554521 0.14737896 -0.19817408 0.13715556 -0.22161509 -0.45826789 -0.10517693 0.45961600 0.13543924 -0.10172796</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">50</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.223529</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">86 86 86 87 87 87 88 88 88 89 90 91 92 92 92 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="19">97 99 100 97 99 100 97 99 100 100 100 100 99 100 102 104 106 107 109</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="19">0.079538 0.306890 0.091931 0.010407 0.040752 0.012096 0.023831 0.033489 0.010646 0.012303 0.064269 0.017897 0.036778 0.014649 0.010252 0.015388 0.032393 0.066938 0.019483</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">-0.28202550 0.55397609 -0.30320114 0.10201626 -0.20187174 0.10998100 0.15437219 -0.18299995 0.10318105 0.11091664 0.25351425 -0.13377997 0.19177534 -0.12103401 -0.10125025 0.12404924 0.17998015 -0.25872424 0.13958243</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">51</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.223834</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">92 93 93 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="6">101 102 103 105 106 107</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="6">a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="6">0.013228 0.453694 0.374913 0.010807 0.014421 0.043659</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.11501238 0.67356807 -0.61230153 -0.10395891 -0.12008787 0.20894722</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">52</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.224244</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">86 86 86 91 92 92 92 92 93 93 94 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">97 99 100 104 101 102 103 105 102 103 103 104 105 106 107 108 109</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.010059 0.061457 0.017516 0.016483 0.048843 0.068337 0.038426 0.032616 0.019901 0.040044 0.018479 0.035744 0.025141 0.167577 0.101754 0.034262 0.120231</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.10029438 -0.24790446 0.13234711 0.12838509 -0.22100538 -0.26141260 -0.19602470 0.18059933 0.14106945 -0.20011040 0.13593725 0.18905972 -0.15855861 0.40936116 -0.31898975 0.18509934 0.34674395</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">53</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.224913</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">85 86 86 86 87 88 88 89 90 90 91 92 92 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">98 97 99 100 97 99 100 100 99 100 99 100 101 100</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.013399 0.019368 0.014293 0.013102 0.037222 0.029836 0.010705 0.627419 0.018339 0.053064 0.019807 0.021433 0.018849 0.013025</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.11575443 -0.13916986 0.11955336 -0.11446522 -0.19293123 -0.17273006 -0.10346382 -0.79209789 -0.13542186 -0.23035552 0.14073778 -0.14639976 0.13729155 -0.11412532</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">54</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.225672</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">89 89 89 89 90 90 91 91 91 92 92 92 92 93 94 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">100 101 102 103 100 102 101 102 104 101 102 103 105 103 103 105 106 108 107 108 109</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.031746 0.026807 0.012401 0.026545 0.010326 0.033648 0.022813 0.017787 0.036756 0.125467 0.089535 0.011519 0.022853 0.017140 0.011370 0.013926 0.031061 0.020700 0.036753 0.220011 0.057781</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.17817291 -0.16372729 -0.11136125 -0.16292588 -0.10161898 -0.18343404 0.15103963 -0.13336871 0.19171759 0.35421303 0.29922357 0.10732489 -0.15117167 0.13091971 -0.10663125 -0.11800691 0.17624024 0.14387650 0.19171177 0.46905367 0.24037681</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">55</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.227197</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">88 88 95 95 95 95 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">97 98 104 105 106 107 111 107 108 109 111</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.038268 0.026382 0.135916 0.013549 0.027646 0.020398 0.025949 0.018707 0.288991 0.213141 0.026875</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.19562225 0.16242566 -0.36866756 0.11640159 0.16627211 -0.14282042 0.16108600 0.13677263 -0.53757887 0.46167194 -0.16393729</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">56</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.227765</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="22">88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 94 94 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="22">97 98 100 101 102 101 102 103 101 102 103 101 103 105 102 104 102 104 105 107 109 111</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="22">0.042869 0.023001 0.010450 0.011993 0.014025 0.010585 0.021449 0.025645 0.074650 0.040481 0.012544 0.154704 0.207099 0.025554 0.014798 0.018711 0.011834 0.014812 0.024146 0.041230 0.028347 0.021042</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="22">-0.20704862 0.15166214 0.10222472 -0.10951289 0.11842921 0.10288448 -0.14645349 0.16014175 0.27322121 -0.20119826 0.11200128 0.39332472 -0.45508178 0.15985584 -0.12164768 0.13678979 0.10878621 -0.12170498 -0.15539129 -0.20305284 -0.16836673 0.14505694</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">57</scalar>
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                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">85 86 86 88 88 88 88 91 92 92 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">97 97 98 97 98 99 100 101 101 103 104 108</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.012337 0.016794 0.015027 0.363255 0.242921 0.035683 0.083716 0.010325 0.017056 0.018099 0.015083 0.044239</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">-0.11107126 -0.12959110 0.12258335 -0.60270640 0.49286966 0.18889974 0.28933731 -0.10161027 -0.13059911 0.13453326 0.12281323 0.21033184</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">58</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.229035</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">86 91 95 95 95 95 95 95 95 96 96 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">97 102 106 107 108 110 111 112 114 107 110 111 112 113 115</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.010100 0.016417 0.067443 0.025791 0.021663 0.019480 0.033085 0.022876 0.011413 0.043239 0.240257 0.250841 0.040831 0.012179 0.010724</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.10049658 -0.12812974 -0.25969851 -0.16059727 0.14718431 -0.13956952 -0.18189392 0.15124918 -0.10683098 -0.20793892 -0.49016054 -0.50084003 0.20206563 -0.11036072 -0.10355652</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">59</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.229377</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">93 93 93 93 93 93 94 94 94 94 94 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">102 103 104 107 109 111 102 103 104 105 107 108 109</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.037431 0.082885 0.183637 0.027646 0.011854 0.010600 0.080094 0.174313 0.168316 0.010752 0.050491 0.014743 0.014434</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">0.19347061 0.28789743 0.42852830 -0.16627001 -0.10887794 0.10295614 0.28300878 0.41750845 0.41026290 -0.10369289 -0.22470180 0.12141994 -0.12014305</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">60</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.229864</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">91 92 92 92 93 93 93 93 93 93 94 94 94 94 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">101 102 103 105 102 103 104 106 107 108 102 103 104 108 105 108 110</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.011266 0.011563 0.045716 0.025112 0.068298 0.142704 0.144181 0.011634 0.015565 0.045880 0.024621 0.054042 0.149619 0.025768 0.042570 0.032864 0.014880</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.10613989 -0.10753224 -0.21381242 0.15846849 0.26133908 0.37776205 -0.37971145 0.10786124 -0.12475907 0.21419548 -0.15691139 -0.23246850 0.38680585 -0.16052512 -0.20632502 -0.18128532 -0.12198560</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">61</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.230255</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 90 90 91 91 91 91 92 92 94 95 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">104 101 105 101 102 103 104 102 103 104 104 105 108 112 107 111 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.029264 0.016712 0.011465 0.168284 0.147284 0.102229 0.011775 0.029721 0.015407 0.018384 0.057556 0.029265 0.010423 0.020079 0.054073 0.117199 0.014978</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.17106772 0.12927501 0.10707411 -0.41022437 -0.38377654 -0.31973316 0.10851157 0.17239775 0.12412484 0.13558925 -0.23990934 -0.17106920 -0.10209472 -0.14170137 -0.23253695 0.34234321 -0.12238456</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">62</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.230879</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">86 88 91 91 95 95 95 96 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">97 98 102 103 106 109 111 107 111 112 113 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.020580 0.013671 0.034695 0.029333 0.034502 0.016711 0.053587 0.054263 0.035731 0.278112 0.240854 0.015634</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.14345764 -0.11692171 -0.18626726 -0.17126850 -0.18574834 -0.12927234 0.23148895 -0.23294400 -0.18902635 -0.52736289 0.49076878 0.12503656</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">63</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.231734</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">86 86 86 86 87 87 88 88 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">97 98 99 100 97 98 97 98 105 110 112 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.449015 0.184297 0.058768 0.031642 0.026304 0.015065 0.027909 0.039425 0.011382 0.012622 0.016597 0.015618</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.67008594 0.42929782 0.24242058 -0.17788244 -0.16218646 -0.12273998 -0.16705893 -0.19855832 0.10668791 -0.11234812 0.12882778 -0.12497128</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">64</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.232259</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">89 89 89 90 90 90 91 91 91 91 92 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">101 102 103 101 103 104 101 102 103 104 101 112 108 109</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.019861 0.052106 0.040089 0.186295 0.014124 0.013835 0.201340 0.022840 0.031705 0.077843 0.016594 0.022294 0.031287 0.101897</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.14092876 0.22826737 0.20022224 0.43161902 0.11884446 0.11762278 -0.44870888 0.15112752 0.17806000 -0.27900314 0.12881817 0.14931232 0.17688166 0.31921319</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">65</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.232562</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">90 91 91 92 92 94 95 95 96 96 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">101 101 102 102 103 104 105 106 107 108 109 110 112 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.031306 0.064227 0.038522 0.032965 0.118790 0.014072 0.294238 0.037154 0.043081 0.040898 0.078137 0.011067 0.029265 0.038832</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.17693574 -0.25342956 -0.19627118 -0.18156145 -0.34465868 0.11862371 0.54243673 0.19275484 0.20755989 0.20223195 -0.27952985 0.10520000 -0.17107110 -0.19705784</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">66</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.233115</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">89 89 89 89 90 90 90 90 91 91 91 91 95 95 95 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="20">101 102 103 104 101 102 103 104 101 102 103 104 104 106 108 112 108 109 112 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="20">0.040825 0.033590 0.016232 0.017006 0.036317 0.046276 0.030707 0.019750 0.166113 0.063538 0.064760 0.024240 0.017851 0.010228 0.015687 0.013040 0.076308 0.040964 0.025827 0.081064</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.20205273 -0.18327668 -0.12740588 -0.13040775 0.19056951 -0.21511912 -0.17523373 -0.14053310 -0.40757011 0.25206682 0.25447950 0.15569301 0.13360729 0.10113346 0.12524871 -0.11419189 -0.27623906 -0.20239555 0.16070851 0.28471736</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">67</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.233599</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">91 91 92 92 95 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">102 103 102 103 104 105 109 110 112 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.041625 0.027054 0.018992 0.013795 0.010222 0.073482 0.023585 0.024880 0.287169 0.329754</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">0.20402145 0.16448073 0.13781073 0.11745093 0.10110571 -0.27107545 -0.15357417 -0.15773292 -0.53588151 -0.57424239</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">68</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.233727</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">87 90 90 90 91 91 93 94 94 94 95 95 95 96 96 96 96 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">97 102 103 105 103 105 107 104 105 106 105 107 108 105 107 109 110 111 112 113 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.018204 0.013920 0.024163 0.015103 0.016880 0.021216 0.013966 0.015987 0.016952 0.040525 0.055042 0.013476 0.010456 0.019633 0.013760 0.010731 0.347594 0.128172 0.011591 0.023294 0.019560</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.13492320 0.11798330 0.15544515 -0.12289565 0.12992348 -0.14565607 -0.11817784 -0.12643944 -0.13020100 -0.20130779 0.23461023 -0.11608761 -0.10225257 -0.14011646 0.11730344 0.10359190 -0.58957136 0.35801156 -0.10766363 0.15262228 0.13985576</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">69</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.234405</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">89 89 89 91 91 91 93 93 93 93 93 94 94 94 94 94 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="19">101 102 103 102 103 104 106 107 108 111 112 104 105 106 109 111 106 110 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="19">0.038703 0.024450 0.018811 0.030925 0.015384 0.026091 0.020929 0.036480 0.026541 0.019708 0.058738 0.052773 0.018235 0.058459 0.019969 0.071496 0.154271 0.090424 0.029653</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">-0.19673000 -0.15636428 -0.13715331 0.17585462 0.12403179 0.16152601 0.14466862 -0.19099671 0.16291300 -0.14038430 0.24235913 -0.22972418 -0.13503846 -0.24178341 -0.14131151 0.26738652 -0.39277300 0.30070556 -0.17220036</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">70</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.234561</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">90 93 93 93 93 93 93 93 94 94 94 94 94 94 94 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">102 104 105 106 107 109 111 112 103 104 105 107 108 111 112 106 109 111</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.011095 0.093393 0.039780 0.053027 0.023667 0.035078 0.104577 0.029110 0.011003 0.029791 0.026938 0.094352 0.012629 0.043256 0.124811 0.034412 0.044431 0.020085</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.10533474 -0.30560240 -0.19944971 -0.23027668 -0.15383981 -0.18729182 0.32338310 0.17061523 -0.10489736 -0.17259969 -0.16412690 -0.30716728 0.11237862 0.20798119 0.35328668 0.18550604 -0.21078764 -0.14172081</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">71</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.234930</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="24">87 89 89 91 92 92 93 93 93 93 93 93 94 94 94 94 94 94 95 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="24">a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="24">97 101 102 104 102 103 104 106 107 108 111 112 104 106 108 109 111 112 105 106 109 110 111 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="24">a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="24">0.013719 0.030720 0.017994 0.013563 0.015217 0.013017 0.030572 0.043517 0.012685 0.026812 0.069269 0.047035 0.027019 0.014003 0.020560 0.016055 0.052729 0.023388 0.015141 0.203641 0.055829 0.013082 0.018535 0.011104</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="24">-0.11712832 0.17527201 0.13414330 -0.11645923 0.12335590 0.11409308 0.17484719 0.20860838 -0.11262716 0.16374495 -0.26319035 0.21687457 -0.16437359 -0.11833285 -0.14338889 -0.12670796 0.22962727 -0.15293197 -0.12304906 0.45126562 -0.23628162 -0.11437787 -0.13614295 0.10537612</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">72</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.235651</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">87 89 89 89 89 90 90 90 90 91 92 92 94 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">97 102 103 104 105 101 102 103 105 105 103 104 106 105 106 109 110 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.020455 0.022986 0.031133 0.019915 0.010180 0.049148 0.227753 0.134042 0.060514 0.073900 0.013652 0.018447 0.012134 0.016152 0.041973 0.043951 0.015235 0.021686</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.14302038 0.15161226 0.17644656 -0.14112222 -0.10089440 -0.22169326 -0.47723462 -0.36611702 0.24599626 0.27184536 -0.11684257 -0.13581801 -0.11015630 0.12708981 -0.20487265 0.20964576 -0.12342856 -0.14726275</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">73</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.235982</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">87 93 93 93 93 93 93 93 93 94 94 94 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">97 104 105 106 107 108 109 111 112 105 106 107 108 111</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.022465 0.014166 0.212801 0.069729 0.027646 0.058639 0.010755 0.037795 0.022487 0.219487 0.058761 0.024074 0.031529 0.038698</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.14988249 -0.11902258 0.46130362 0.26406281 -0.16627145 -0.24215542 0.10370762 0.19440831 -0.14995553 -0.46849429 -0.24240768 0.15515933 0.17756534 -0.19671868</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">74</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.236557</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">87 89 89 90 90 91 91 92 93 93 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">97 101 102 102 103 102 103 101 105 106 109</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.033112 0.106181 0.032553 0.036058 0.060231 0.224769 0.299920 0.014147 0.018576 0.018796 0.010440</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">0.18196684 0.32585427 -0.18042312 0.18988964 -0.24541927 -0.47409840 0.54764991 -0.11894215 0.13629475 0.13709836 -0.10217784</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">75</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.236743</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">85 86 87 89 90 91 91 93 93 93 93 93 94 94 94 94 94 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="19">98 97 97 100 103 102 103 105 106 109 111 112 105 106 109 111 112 107 109</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="19">0.021345 0.023334 0.246975 0.027961 0.032449 0.035139 0.054145 0.066824 0.078926 0.017524 0.025197 0.018053 0.021905 0.060209 0.036609 0.018474 0.035795 0.013300 0.011938</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.14609874 -0.15275447 -0.49696610 0.16721631 -0.18013567 -0.18745412 0.23269076 -0.25850291 -0.28093730 0.13237958 -0.15873707 -0.13436156 -0.14800404 -0.24537494 0.19133556 -0.13591936 -0.18919486 -0.11532741 0.10926331</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">76</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.236973</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">87 89 89 89 89 90 90 91 91 91 91 92 94 94 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">97 100 101 102 103 101 102 101 102 103 104 101 105 106 101 106</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.016783 0.012191 0.472281 0.017010 0.043561 0.067280 0.069075 0.011078 0.033044 0.040961 0.020946 0.013037 0.023404 0.010872 0.026230 0.020166</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.12955102 -0.11041337 -0.68722675 0.13042357 0.20871382 -0.25938461 0.26282039 -0.10525120 -0.18177950 0.20238868 -0.14472718 -0.11417882 -0.15298505 -0.10426727 -0.16195636 0.14200559</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">77</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.237163</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">85 86 87 89 89 89 93 93 93 93 94 94 94 94 94 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">98 97 97 100 101 102 105 106 109 112 105 106 109 111 112 109 110 111</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.021942 0.022469 0.246152 0.024843 0.076015 0.012797 0.023833 0.048811 0.022299 0.018896 0.044236 0.125780 0.033847 0.019177 0.023566 0.023993 0.029776 0.016694</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.14812749 -0.14989634 -0.49613739 0.15761519 -0.27570853 0.11312401 0.15438058 0.22093244 -0.14932701 0.13746316 0.21032237 0.35465418 -0.18397554 0.13848104 0.15351125 0.15489832 -0.17255782 0.12920672</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">78</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.239163</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">92 93 93 93 93 94 94 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="9">104 104 105 109 111 105 106 108 110</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="9">0.024740 0.028282 0.032205 0.023517 0.041874 0.361100 0.306292 0.025775 0.027599</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">-0.15728972 -0.16817376 -0.17945724 -0.15335380 -0.20463119 -0.60091581 0.55343643 -0.16054477 0.16612964</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">79</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.239389</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">92 92 93 93 93 93 93 94 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">104 105 105 106 108 110 114 104 109 111</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.039097 0.028979 0.286775 0.323665 0.010677 0.035364 0.016936 0.027998 0.023096 0.042940</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">0.19772845 -0.17023229 -0.53551355 0.56891560 -0.10332992 0.18805446 0.13013884 -0.16732658 -0.15197340 -0.20721929</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">80</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.239949</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">90 92 92 92 94 95 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">103 104 105 108 105 107 108 109 108 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.018897 0.453576 0.175804 0.017973 0.010576 0.084519 0.040360 0.013850 0.012159 0.010692</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">-0.13746796 0.67348021 0.41929015 0.13406272 -0.10284202 -0.29072187 -0.20089785 0.11768794 0.11026665 0.10340167</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">81</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.241137</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">89 90 91 91 91 91 92 95 95 95 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">103 103 103 104 105 106 105 107 108 109 110 110 114 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.066408 0.053844 0.015320 0.011158 0.013838 0.055906 0.091334 0.126269 0.013314 0.093743 0.065069 0.013107 0.168660 0.015045 0.019708</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.25769688 -0.23204228 0.12377347 0.10563144 0.11763392 0.23644405 0.30221514 0.35534321 -0.11538718 -0.30617422 -0.25508539 -0.11448772 -0.41068271 0.12265675 -0.14038595</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">82</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.241342</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">92 92 92 92 92 92 93 93 94 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">102 103 104 105 106 107 105 106 106 107 109 110 110 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.029794 0.013105 0.267141 0.321080 0.010891 0.014690 0.036848 0.023670 0.012030 0.037714 0.049147 0.010833 0.014336 0.015018 0.012292</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.17260876 0.11447902 -0.51685730 0.56663956 -0.10436033 -0.12120239 -0.19195736 0.15384968 -0.10968329 -0.19420083 0.22169053 -0.10408139 0.11973421 -0.12254988 0.11086924</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">83</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.241475</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">87 89 89 90 90 92 95 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">97 102 103 102 103 105 102 103 107 109 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.010291 0.406654 0.245282 0.057965 0.076363 0.018172 0.023437 0.014242 0.029376 0.010361 0.018075</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.10144644 -0.63769451 0.49525999 -0.24075855 0.27633806 0.13480491 -0.15309116 0.11933803 0.17139298 -0.10179060 -0.13444366</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">84</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.243853</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">85 87 87 89 91 91 92 92 94 95 95 95 95 95 96 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="19">97 97 98 103 103 104 104 105 106 107 108 110 111 115 110 113 114 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="19">0.028710 0.012312 0.012436 0.013829 0.010718 0.015175 0.029874 0.060471 0.010907 0.138010 0.118433 0.017185 0.018868 0.010799 0.012040 0.027974 0.169796 0.041644 0.059651</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">-0.16944114 0.11096011 0.11151569 0.11759723 0.10352956 0.12318581 -0.17283954 -0.24590916 0.10443471 -0.37149715 -0.34414074 -0.13109277 -0.13736160 -0.10391909 0.10972676 0.16725495 -0.41206304 -0.20406910 0.24423575</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">85</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.244553</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">85 88 88 89 89 95 95 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">97 97 98 102 103 107 108 109 112 113 111 114 115</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.010365 0.017066 0.047110 0.043823 0.051823 0.150711 0.254326 0.111674 0.048918 0.034164 0.019992 0.037815 0.013785</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.10180692 -0.13063544 -0.21704936 -0.20934039 -0.22764571 0.38821457 -0.50430713 0.33417725 0.22117308 -0.18483571 -0.14139154 0.19446088 -0.11740892</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">86</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.244790</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="7">86 86 87 88 88 88 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="7">a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="7">97 98 97 97 98 100 108</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="7">a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="7">0.042134 0.010828 0.021053 0.220575 0.518497 0.050376 0.042940</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="7">0.20526491 0.10405942 -0.14509549 0.46965422 0.72006761 -0.22444567 -0.20721913</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">87</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.246172</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">85 87 89 90 90 91 91 92 94 95 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">97 98 103 102 104 104 105 106 106 109 110 111 113 113 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.028679 0.023311 0.088381 0.011584 0.022110 0.171136 0.022134 0.090929 0.011830 0.011046 0.084674 0.018083 0.036797 0.011447 0.030276 0.113843</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.16934926 0.15267994 0.29728981 0.10762705 0.14869508 0.41368557 0.14877408 0.30154440 -0.10876500 0.10510216 -0.29098826 0.13447350 -0.19182442 -0.10699149 -0.17400082 -0.33740601</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">88</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.246843</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">89 89 90 91 91 92 95 95 95 95 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">102 103 104 103 104 106 107 108 109 110 113 111 114 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.058800 0.039481 0.034705 0.019682 0.319694 0.060363 0.020341 0.035856 0.012854 0.053070 0.039856 0.023364 0.037495 0.064446 0.027180</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.24248791 0.19869803 0.18629294 0.14029400 0.56541458 -0.24568855 0.14262118 -0.18935671 -0.11337761 0.23037025 0.19963919 -0.15285128 0.19363646 0.25386255 0.16486302</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">89</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.247411</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">85 86 86 86 87 91 92 92 92 92 93 93 94 94 95 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">97 97 98 100 98 106 104 105 106 110 105 106 107 109 107 108 109 113 112 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.026758 0.023931 0.060592 0.010393 0.056872 0.010044 0.022760 0.010050 0.231528 0.014516 0.010618 0.013225 0.014013 0.010632 0.070527 0.079999 0.036698 0.016680 0.011738 0.065643 0.017892</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">-0.16357793 0.15469568 -0.24615377 -0.10194491 0.23847779 -0.10021884 0.15086304 -0.10025070 -0.48117396 -0.12048223 -0.10304141 -0.11499858 0.11837822 -0.10311026 0.26556879 0.28284171 0.19156763 0.12914988 -0.10834384 -0.25620859 0.13376215</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">90</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.247808</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">86 86 86 87 87 88 92 93 94 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">97 98 100 97 98 100 106 105 107 107 109 110 115</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.107716 0.317280 0.040393 0.011690 0.106363 0.010454 0.031374 0.014234 0.014298 0.020800 0.013897 0.012885 0.096310</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.32820181 0.56327599 0.20097888 0.10812195 -0.32613412 -0.10224624 -0.17712820 -0.11930427 0.11957266 0.14422211 0.11788708 -0.11351162 -0.31033864</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">91</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.248170</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">86 90 91 92 95 95 95 95 95 95 96 96 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">98 102 105 106 107 108 109 111 112 113 108 112 114 115 116 117</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.031136 0.015612 0.018849 0.144967 0.024924 0.053959 0.060764 0.010580 0.048838 0.073591 0.021937 0.057869 0.016133 0.036131 0.178619 0.010213</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.17645340 0.12494674 0.13729049 0.38074488 0.15787395 0.23229048 0.24650319 -0.10285757 0.22099414 0.27127599 -0.14811131 -0.24056013 -0.12701534 0.19008179 0.42263284 -0.10106110</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">92</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.248588</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="22">85 86 86 86 87 87 88 89 89 89 90 91 91 91 92 93 94 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="22">97 97 98 100 98 99 97 99 103 104 104 100 104 105 106 105 107 109 110 100 112 115</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="22">0.183126 0.040029 0.160987 0.011014 0.018248 0.031266 0.022307 0.029786 0.012572 0.012556 0.015449 0.010675 0.026972 0.016233 0.031188 0.022422 0.024073 0.024614 0.017264 0.012406 0.012367 0.020236</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="22">-0.42793191 -0.20007307 0.40123156 0.10494734 0.13508338 0.17682288 0.14935476 0.17258600 -0.11212633 0.11205442 0.12429588 0.10332015 -0.16423064 0.12740997 -0.17660065 0.14974117 -0.15515538 -0.15688844 0.13139188 0.11138348 0.11120557 0.14225360</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">93</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.249074</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">86 89 89 90 90 90 90 90 90 91 91 91 92 92 92 92 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">98 102 103 101 102 103 106 110 114 101 105 106 101 102 103 106 113 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.012071 0.023603 0.038712 0.077524 0.011131 0.096836 0.060951 0.014817 0.012001 0.016547 0.021438 0.140529 0.019192 0.082178 0.035452 0.027333 0.020297 0.045004</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.10986779 -0.15363133 0.19675274 0.27843090 0.10550244 -0.31118447 0.24688195 0.12172312 -0.10954924 0.12863496 0.14641580 0.37487163 0.13853617 -0.28666670 0.18828686 -0.16532589 0.14246602 0.21214081</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">94</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.249419</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">85 87 89 89 90 90 90 90 90 91 91 91 93 93 94 94 94 95 95 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">97 99 103 104 102 103 104 105 106 104 105 106 106 107 106 107 112 108 109 110 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.023321 0.010700 0.022356 0.021356 0.041819 0.042814 0.044987 0.098159 0.013004 0.012534 0.137745 0.017027 0.027524 0.035986 0.022592 0.080505 0.010455 0.059188 0.012835 0.022691 0.018690</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.15271250 0.10344235 -0.14951893 0.14613858 0.20449588 0.20691603 -0.21210209 0.31330269 -0.11403693 -0.11195484 0.37113958 -0.13048758 -0.16590444 0.18970033 -0.15030516 0.28373429 0.10224873 -0.24328668 -0.11329244 -0.15063641 0.13671314</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">95</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.249540</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">85 86 87 87 90 91 92 92 93 93 93 93 94 94 95 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">97 99 98 99 101 105 105 106 105 106 107 108 105 107 107 109 110 113 112 114 115</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.126882 0.012887 0.014135 0.030004 0.010442 0.062610 0.010233 0.078591 0.025303 0.038185 0.020493 0.016766 0.010028 0.058726 0.016649 0.089981 0.016673 0.056571 0.016680 0.037550 0.011279</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">-0.35620438 -0.11352223 -0.11889206 -0.17321696 -0.10218730 -0.25021894 0.10116004 0.28034021 -0.15906837 -0.19540929 -0.14315528 -0.12948243 0.10014182 0.24233416 0.12902949 -0.29996803 -0.12912491 0.23784662 0.12914951 0.19377812 -0.10620447</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">96</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.249711</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">85 86 86 87 87 89 90 90 90 90 91 93 93 94 94 94 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="20">97 98 99 98 99 105 102 103 104 105 105 107 109 105 106 107 110 113 109 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="20">0.032913 0.012536 0.013705 0.044053 0.068319 0.015610 0.042729 0.039600 0.035331 0.070295 0.097436 0.116588 0.019942 0.023663 0.040903 0.061478 0.019510 0.012020 0.018602 0.016775</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.18141827 -0.11196253 -0.11706932 -0.20988843 -0.26137978 -0.12494048 0.20671039 0.19899679 -0.18796539 0.26513179 0.31214696 -0.34144979 0.14121661 0.15382787 0.20224425 -0.24794671 0.13967728 0.10963354 0.13638828 -0.12951991</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">97</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.250416</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">85 87 89 89 89 90 90 91 91 91 92 92 93 94 94 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">97 98 102 103 104 104 105 103 105 108 105 106 107 108 112 107 108 109 114 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.046164 0.027760 0.020039 0.045465 0.017438 0.193106 0.045440 0.010145 0.022340 0.011251 0.012096 0.073822 0.037076 0.037626 0.012116 0.012057 0.028862 0.041615 0.010547 0.059511 0.039167</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">-0.21485770 -0.16661352 0.14155748 0.21322517 -0.13205460 -0.43943777 -0.21316577 -0.10072449 -0.14946517 -0.10606922 -0.10998166 -0.27170123 0.19255232 -0.19397508 0.11007136 -0.10980517 -0.16988717 0.20399876 -0.10269746 0.24394820 -0.19790532</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">98</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.250709</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">85 86 86 87 87 89 89 90 90 91 93 94 94 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">97 98 99 98 99 103 104 104 105 105 107 105 108 108 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.084354 0.043646 0.017908 0.163295 0.095146 0.020285 0.011888 0.115634 0.015152 0.014333 0.112438 0.018426 0.015467 0.012210 0.034193</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.29043823 -0.20891726 -0.13382068 -0.40409822 -0.30845782 -0.14242422 -0.10902990 0.34005065 0.12309196 0.11971869 0.33531729 -0.13574201 -0.12436549 0.11049780 -0.18491454</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">99</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.250832</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">89 89 90 92 93 93 93 93 93 94 94 94 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">104 106 104 105 105 107 108 110 115 105 107 112 109 110 113 114 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.011907 0.013183 0.031265 0.012819 0.033967 0.065399 0.019125 0.010506 0.012149 0.011211 0.186756 0.016819 0.037603 0.071673 0.050161 0.047724 0.141555 0.036117</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.10911862 -0.11481936 0.17681816 0.11322074 -0.18430221 -0.25573132 -0.13829238 -0.10250101 -0.11022122 0.10588143 0.43215326 0.12968698 0.19391554 0.26771788 -0.22396557 -0.21845742 0.37623845 -0.19004382</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">100</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.251150</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">89 89 90 90 91 92 92 94 94 95 95 95 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">103 104 104 105 107 101 105 108 112 105 107 109 110 112 113 115 116 118</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.032328 0.061955 0.139139 0.016203 0.022687 0.010287 0.022788 0.010953 0.010077 0.012023 0.015123 0.028455 0.166912 0.035054 0.087334 0.053335 0.030089 0.020060</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.17980062 0.24890852 -0.37301347 0.12729055 -0.15062071 0.10142681 0.15095581 -0.10465589 0.10038451 0.10964910 0.12297632 -0.16868532 0.40854882 -0.18722639 -0.29552370 -0.23094319 0.17346217 0.14163481</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">101</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.251549</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">89 90 91 91 91 93 94 94 94 95 95 95 95 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">104 104 107 109 111 107 108 109 110 109 110 112 113 114 109 111 112 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.010959 0.017393 0.014513 0.013368 0.033783 0.030465 0.048399 0.020707 0.019497 0.025933 0.027232 0.271091 0.056434 0.012981 0.013628 0.134491 0.030412 0.015865</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.10468682 0.13188198 0.12046994 0.11561813 -0.18380144 0.17454331 0.21999723 -0.14390064 -0.13963302 0.16103695 0.16501991 -0.52066353 0.23755862 0.11393317 0.11673801 -0.36673075 -0.17438896 -0.12595780</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">102</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.251926</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">87 89 90 91 91 91 93 93 93 93 93 93 94 94 94 94 94 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="20">98 104 103 102 106 107 105 106 108 109 110 112 105 108 109 110 116 109 111 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="20">0.045432 0.220033 0.018170 0.011609 0.013434 0.015101 0.013194 0.011870 0.094941 0.010188 0.039564 0.031135 0.015027 0.091133 0.014891 0.022445 0.010014 0.056486 0.037992 0.019468</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.21314765 0.46907669 -0.13479644 0.10774692 0.11590351 -0.12288412 -0.11486562 0.10894743 0.30812565 -0.10093491 -0.19890665 -0.17645220 -0.12258505 0.30188175 0.12202830 -0.14981751 0.10007104 0.23766826 0.19491491 -0.13952909</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">103</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.252200</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="23">89 90 91 91 93 93 93 93 93 93 93 94 94 94 94 94 94 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="23">104 104 104 106 104 107 108 109 112 113 116 107 108 109 110 112 113 111 112 113 111 112 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="23">0.025773 0.031127 0.013345 0.023174 0.025531 0.065837 0.011529 0.043239 0.015909 0.023015 0.012982 0.021837 0.167898 0.012376 0.033627 0.071608 0.021017 0.054660 0.021766 0.017773 0.013094 0.020725 0.021038</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="23">0.16053847 0.17642835 -0.11551948 0.15223003 0.15978407 -0.25658733 0.10737533 -0.20794003 -0.12613205 0.15170688 -0.11393978 0.14777274 -0.40975313 0.11124646 0.18337666 0.26759589 -0.14497342 -0.23379508 -0.14753394 0.13331701 -0.11443048 -0.14396007 0.14504628</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">104</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.252301</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">88 88 90 93 94 94 94 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">99 100 104 108 107 108 110 110 111 113 112 114 115</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.043992 0.027662 0.023441 0.084024 0.017485 0.038943 0.024513 0.052843 0.150525 0.084425 0.028704 0.113050 0.037999</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.20974160 0.16632029 -0.15310348 0.28986878 0.13222983 0.19733999 -0.15656479 -0.22987535 -0.38797586 -0.29055956 -0.16942273 0.33622897 0.19493360</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">105</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.252561</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">88 88 89 89 90 91 91 91 93 93 93 93 94 94 94 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">99 100 104 106 106 105 106 109 108 111 112 113 104 110 113 109 113 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.023879 0.013315 0.100638 0.027321 0.016584 0.015887 0.157334 0.012558 0.171498 0.019692 0.026937 0.029905 0.012239 0.019541 0.010395 0.026153 0.011215 0.028175</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.15452717 -0.11538988 -0.31723500 -0.16529209 0.12877723 -0.12604226 -0.39665315 0.11206266 0.41412332 0.14032824 -0.16412635 0.17293086 -0.11063084 -0.13978787 -0.10195643 -0.16171896 0.10590268 -0.16785323</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">106</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.252891</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">85 86 86 86 87 88 88 88 88 94 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">97 98 99 100 99 97 98 99 100 108 111 113 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.087472 0.012848 0.057297 0.019679 0.010940 0.012409 0.016416 0.361335 0.241450 0.012021 0.023373 0.013590 0.017824</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">0.29575642 0.11334931 -0.23936833 0.14028131 -0.10459305 0.11139655 0.12812658 -0.60111147 0.49137517 -0.10963839 0.15288392 0.11657763 -0.13350506</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">107</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.253007</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">89 89 90 90 90 91 91 91 91 93 93 93 93 94 94 94 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">104 107 103 105 106 102 105 106 112 108 109 110 112 107 108 109 110 111 112 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.122115 0.010535 0.026430 0.065457 0.019713 0.010499 0.083940 0.113671 0.011370 0.025826 0.014943 0.029023 0.016839 0.010669 0.015583 0.031657 0.052521 0.028000 0.014819 0.057506 0.033348</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.34945006 -0.10263923 -0.16257356 0.25584532 0.14040322 0.10246596 -0.28972360 -0.33715132 -0.10662814 -0.16070526 0.12224035 0.17036189 0.12976538 -0.10328975 -0.12483240 -0.17792437 -0.22917353 -0.16733262 -0.12173147 0.23980324 -0.18261345</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">108</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.253852</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="23">85 85 87 89 89 90 90 91 91 93 93 93 93 93 93 94 94 94 94 94 95 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="23">98 99 99 104 106 105 106 105 106 106 108 109 110 113 114 108 109 110 111 114 109 111 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="23">0.027469 0.018641 0.024655 0.023703 0.021253 0.038276 0.039325 0.017243 0.048417 0.045933 0.015213 0.069916 0.064446 0.015618 0.036239 0.038561 0.093178 0.049677 0.019863 0.012133 0.015485 0.013979 0.018661</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="23">-0.16573624 -0.13653359 0.15702056 -0.15395868 0.14578366 0.19564217 0.19830593 -0.13131216 -0.22003804 0.21432018 -0.12334206 -0.26441703 -0.25386227 -0.12497012 -0.19036469 0.19637029 0.30525080 0.22288439 0.14093527 0.11015087 -0.12443930 -0.11823479 0.13660442</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">109</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.254212</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">87 87 88 89 89 90 90 90 91 91 91 94 95 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">98 99 99 105 106 105 106 107 105 107 109 114 111 113 114 115 119</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.047686 0.119971 0.017591 0.056586 0.147117 0.061697 0.010992 0.020344 0.014543 0.052995 0.039061 0.011607 0.032480 0.016125 0.040350 0.039503 0.015686</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.21837038 -0.34636820 0.13263213 0.23787890 0.38355778 0.24838854 0.10484185 -0.14263178 -0.12059624 0.23020709 -0.19763866 -0.10773351 0.18022172 -0.12698520 0.20087265 0.19875385 -0.12524287</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">110</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.254676</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">85 87 92 92 93 93 94 95 95 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">98 97 106 110 108 109 106 110 111 112 113 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.241271 0.036772 0.015708 0.013692 0.013120 0.062603 0.012652 0.108696 0.066933 0.052318 0.035055 0.037575 0.114119</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">0.49119342 0.19175947 -0.12533107 0.11701244 -0.11454288 -0.25020578 -0.11248061 -0.32969122 0.25871454 -0.22873111 -0.18723004 0.19384374 0.33781437</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">111</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.254768</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">85 85 86 87 87 93 93 93 94 94 94 94 95 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">98 99 99 98 99 109 110 111 106 109 113 114 110 111 112 113 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.039538 0.014959 0.016379 0.024130 0.116162 0.123223 0.053513 0.014267 0.036548 0.053450 0.053435 0.036623 0.027191 0.054313 0.022593 0.010849 0.045409</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.19884052 -0.12230766 0.12797878 -0.15533980 0.34082482 0.35103191 0.23132861 0.11944453 0.19117656 0.23119190 -0.23115975 -0.19137083 -0.16489737 0.23305131 -0.15030855 -0.10415669 0.21309470</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">112</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.254913</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">85 86 86 86 87 87 88 89 89 90 91 93 93 93 93 94 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="20">98 98 99 100 98 99 99 105 106 106 107 106 107 113 114 109 110 111 114 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="20">0.013201 0.019071 0.020836 0.014373 0.126413 0.113685 0.016046 0.030384 0.038433 0.021651 0.014625 0.023306 0.024933 0.023353 0.020768 0.117652 0.022401 0.031204 0.010034 0.014256</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">0.11489489 -0.13809832 0.14434621 0.11988583 -0.35554624 0.33717141 -0.12667398 0.17430890 0.19604352 0.14714375 0.12093492 -0.15266254 -0.15790138 0.15281810 0.14411227 -0.34300436 -0.14966828 -0.17664756 0.10017080 -0.11939868</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">113</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.255743</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">85 85 85 87 87 90 91 93 94 94 94 94 95 95 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">97 98 99 97 99 105 105 109 106 109 113 114 110 111 112 113 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.013807 0.415586 0.024087 0.025114 0.012314 0.015596 0.011751 0.039535 0.010278 0.050186 0.012887 0.010559 0.012788 0.015940 0.028781 0.043404 0.020379 0.068220</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.11750280 0.64465981 0.15520112 0.15847313 0.11097038 0.12488362 -0.10840313 0.19883496 0.10138271 0.22402159 -0.11352234 -0.10275638 0.11308190 -0.12625491 0.16964948 0.20833536 -0.14275341 -0.26118998</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">114</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.256159</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">85 86 86 86 87 87 87 89 89 89 89 90 90 90 91 91 92 92 92 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">99 100 101 103 98 99 100 101 102 104 105 101 102 103 102 107 101 103 107 109 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.081000 0.032624 0.052621 0.012745 0.019804 0.079077 0.060150 0.013400 0.022938 0.011794 0.027680 0.059259 0.095316 0.028111 0.016790 0.016672 0.036066 0.046212 0.013743 0.017083 0.012601</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.28460493 -0.18062063 -0.22939199 0.11289179 -0.14072688 0.28120703 0.24525576 0.11575777 -0.15145245 -0.10860085 0.16637270 -0.24343144 0.30873370 -0.16766384 0.12957441 0.12911987 0.18991179 -0.21496925 -0.11723214 0.13070273 -0.11225224</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">115</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.257058</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">86 86 87 89 89 89 90 90 91 91 91 92 92 93 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">99 100 100 104 105 106 105 106 105 106 110 107 108 113 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.052655 0.082866 0.012330 0.074133 0.030143 0.010657 0.181990 0.028705 0.109816 0.126330 0.020111 0.019045 0.015729 0.028803 0.032978</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.22946693 -0.28786468 0.11104023 0.27227448 0.17361879 0.10323502 -0.42660291 0.16942668 0.33138469 -0.35542927 -0.14181240 0.13800200 0.12541674 -0.16971369 -0.18159983</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">116</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.257183</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">85 86 86 86 86 87 87 88 88 89 89 90 90 90 91 91 92 93</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">99 97 98 99 100 99 100 99 100 104 105 103 105 106 105 106 108 113</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.020483 0.013419 0.021884 0.143006 0.417339 0.046823 0.013353 0.012221 0.023006 0.012203 0.018829 0.010392 0.018942 0.028804 0.017498 0.014811 0.020526 0.015741</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.14312044 -0.11583961 0.14793332 -0.37816070 -0.64601818 0.21638648 0.11555379 0.11054888 0.15167699 -0.11046686 -0.13721788 0.10194091 0.13763147 -0.16971844 -0.13228168 0.12170199 -0.14326776 0.12546345</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">117</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.257446</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">90 91 93 93 93 93 93 94 94 94 94 94 94 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">105 105 109 112 113 117 118 105 108 109 110 111 112 113 118</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.012472 0.012648 0.046201 0.010304 0.043253 0.011770 0.028559 0.016661 0.037784 0.044667 0.047569 0.015099 0.050111 0.435930 0.024297</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.11167715 0.11246531 0.21494468 0.10150826 0.20797360 0.10849019 0.16899288 -0.12907746 -0.19438183 0.21134615 -0.21810429 0.12287646 0.22385587 0.66024972 0.15587446</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">118</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.258045</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">90 90 91 92 92 92 93 93 93 93 94 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">105 106 105 107 108 110 108 110 112 113 109 113 118 115 117</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.012188 0.013903 0.015394 0.046763 0.228768 0.036181 0.032128 0.012082 0.026724 0.266070 0.014923 0.042291 0.011636 0.024696 0.010823</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.11039818 0.11791253 0.12407163 -0.21624671 -0.47829651 -0.19021229 -0.17924380 -0.10991904 0.16347483 0.51581933 0.12216157 -0.20564759 0.10787058 -0.15714974 -0.10403144</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">119</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.258434</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">90 91 92 92 92 92 92 93 93 93 93 93 93 94 94 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">105 105 104 107 108 109 111 107 108 109 110 111 113 107 110 113 115</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.011193 0.020962 0.019903 0.302958 0.081168 0.039154 0.013517 0.010242 0.012851 0.018255 0.081696 0.014620 0.113819 0.022113 0.011146 0.021105 0.021569</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.10579836 -0.14478259 -0.14107683 0.55041603 0.28490038 0.19787465 0.11626148 0.10120362 -0.11336262 0.13511066 -0.28582596 0.12091512 0.33737058 -0.14870372 0.10557482 -0.14527687 0.14686278</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">120</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.259054</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">85 85 86 87 89 89 90 90 90 91 92 92 92 92 93 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">98 99 101 100 105 106 101 102 104 108 101 103 109 110 108 109 110</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.037242 0.233692 0.010796 0.101126 0.074713 0.033445 0.018207 0.036783 0.019214 0.016707 0.020547 0.014409 0.013579 0.029954 0.018732 0.035042 0.018615</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.19298305 -0.48341736 -0.10390539 -0.31800256 -0.27333603 0.18288056 -0.13493286 0.19178999 0.13861422 -0.12925576 0.14334231 -0.12003825 0.11652811 -0.17307343 0.13686573 -0.18719548 0.13643735</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">121</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.259294</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">85 89 89 93 93 93 93 94 94 94 94 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">99 105 106 107 108 110 113 107 108 109 110 113 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.023141 0.020029 0.011046 0.070949 0.087932 0.094112 0.031108 0.049577 0.070570 0.016449 0.278139 0.065147 0.015287</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">0.15212296 0.14152553 -0.10509774 0.26636200 0.29653292 0.30677686 0.17637476 0.22265789 0.26564982 -0.12825471 0.52738858 0.25523866 -0.12364088</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">122</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.259444</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="22">89 89 92 92 92 92 92 92 93 93 93 93 94 94 94 94 95 95 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="22">105 106 106 107 108 109 110 112 109 110 112 113 107 108 113 116 113 114 115 116 117 118</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="22">0.026875 0.027964 0.014594 0.027170 0.139354 0.057151 0.030669 0.046035 0.013046 0.042782 0.011047 0.133208 0.012262 0.046408 0.012914 0.012342 0.011131 0.016139 0.010194 0.024371 0.030945 0.019712</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="22">-0.16393556 0.16722404 -0.12080570 -0.16483466 0.37330102 -0.23906343 0.17512464 -0.21455751 -0.11422068 0.20683818 0.10510544 0.36497728 0.11073301 0.21542455 -0.11364123 -0.11109383 -0.10550454 0.12703747 0.10096763 -0.15611066 0.17591182 0.14039816</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">123</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.260107</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">85 89 90 91 92 92 92 93 93 94 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">99 105 105 107 108 109 110 109 110 109 112 114 117 118</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.288654 0.102966 0.011033 0.016396 0.032382 0.034051 0.017517 0.011724 0.011581 0.011625 0.027276 0.088998 0.101338 0.053297</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.53726571 -0.32088294 -0.10503843 -0.12804583 -0.17994994 0.18452827 -0.13235320 0.10827747 -0.10761487 -0.10782093 0.16515593 0.29832544 0.31833680 0.23086073</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">124</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.260925</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">85 85 86 87 92 93 93 93 94 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">99 100 100 100 107 107 109 110 107 109 110 114 118</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.108678 0.011790 0.052778 0.435127 0.029734 0.020725 0.037829 0.048025 0.012444 0.014702 0.048866 0.010321 0.028624</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">0.32966320 -0.10858207 -0.22973468 -0.65964151 0.17243643 -0.14396331 -0.19449581 0.21914500 0.11155467 0.12125364 -0.22105616 -0.10159443 -0.16918669</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">125</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.261209</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">85 86 86 87 89 92 92 92 92 93 93 93 93 94 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">99 100 101 100 105 107 108 109 112 107 109 110 111 107 109 110 116 117</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.016919 0.025885 0.015388 0.157658 0.010913 0.111590 0.020265 0.044375 0.037012 0.040678 0.035224 0.142932 0.012583 0.032669 0.030634 0.043796 0.018866 0.042992</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.13007327 0.16088699 -0.12404784 0.39706132 -0.10446769 0.33405113 -0.14235399 0.21065303 0.19238450 -0.20168812 -0.18768163 0.37806334 -0.11217368 0.18074502 0.17502472 -0.20927489 0.13735372 0.20734402</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">126</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.261738</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">85 86 87 89 89 90 91 91 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">99 101 100 105 106 106 106 108 115 116 117</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.052819 0.027101 0.047900 0.116039 0.045939 0.082974 0.010321 0.027829 0.012909 0.037375 0.311775</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">0.22982436 0.16462466 0.21886152 -0.34064489 0.21433501 0.28805264 0.10159415 -0.16681924 -0.11361883 -0.19332544 -0.55836819</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">127</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.262349</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">86 86 89 89 90 90 91 92 92 94 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">101 102 105 106 101 106 106 102 107 113 112 113 114 117 118 119</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.028702 0.017570 0.026993 0.014484 0.010127 0.080418 0.012794 0.012799 0.050124 0.010298 0.023284 0.017722 0.027092 0.019168 0.415731 0.016413</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.16941667 -0.13255260 0.16429566 -0.12035081 -0.10063053 0.28358145 0.11311017 0.11313289 0.22388283 -0.10147929 0.15259083 0.13312237 -0.16459709 0.13844843 0.64477185 0.12811337</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">128</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.262819</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">86 86 86 89 90 91 92 92 92 92 93 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">101 102 103 105 106 106 102 108 109 110 109 115 117 118</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.054248 0.030671 0.010719 0.013885 0.252857 0.017109 0.014250 0.019689 0.026319 0.012272 0.013533 0.077995 0.109675 0.169783</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.23291303 0.17513010 -0.10353166 0.11783301 -0.50284850 -0.13079956 -0.11937544 0.14031671 0.16223213 -0.11077695 -0.11632984 -0.27927589 -0.33117226 0.41204774</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">129</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.263533</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">86 88 89 89 91 92 92 92 92 92 92 93 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">101 101 105 106 108 107 108 109 110 111 112 110 113 114 116 118</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.020068 0.033742 0.031231 0.075975 0.024628 0.010143 0.051022 0.033698 0.258791 0.038085 0.022061 0.016572 0.015874 0.123088 0.015005 0.030482</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.14166206 -0.18369052 0.17672359 -0.27563636 0.15693281 -0.10071274 0.22587956 0.18357139 -0.50871467 0.19515437 -0.14852803 0.12873253 -0.12599015 0.35083945 -0.12249638 -0.17459038</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">130</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.263884</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">85 89 89 92 92 92 92 92 92 95 95 95 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">100 105 106 106 107 108 109 110 111 111 112 113 114 116 117 119</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.014013 0.019103 0.031812 0.016387 0.098633 0.081875 0.137231 0.071342 0.011010 0.024127 0.019463 0.017876 0.164548 0.028256 0.062648 0.014333</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.11837750 0.13821422 -0.17836055 -0.12801302 0.31405924 -0.28613875 -0.37044727 0.26709997 -0.10493025 -0.15532726 0.13951087 -0.13370135 0.40564482 -0.16809577 -0.25029578 -0.11972112</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">131</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.264372</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">86 89 89 90 91 92 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">101 105 106 104 107 108 114 115 116 119</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.019155 0.117444 0.121655 0.011561 0.154388 0.017199 0.015571 0.074061 0.161840 0.089945</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">0.13840001 -0.34270066 -0.34879031 -0.10752027 0.39292273 0.13114357 0.12478355 -0.27214157 0.40229353 -0.29990787</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">132</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.264800</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">85 87 87 88 89 89 90 91 92 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">100 99 100 101 104 106 106 107 110 115</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.629727 0.023206 0.020756 0.039594 0.012455 0.015776 0.013100 0.036877 0.018558 0.012453</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">0.79355364 -0.15233554 -0.14407055 -0.19898319 -0.11160312 0.12560092 -0.11445424 -0.19203410 0.13622623 -0.11159433</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">133</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.264992</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">85 89 90 90 91 91 91 92 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">100 104 107 108 107 108 109 108 112 115 116 119</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.073782 0.032781 0.026883 0.028059 0.283055 0.040173 0.125522 0.014682 0.030849 0.073826 0.033189 0.049505</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.27162888 0.18105391 0.16396064 0.16750832 0.53202936 -0.20043080 0.35429086 -0.12117080 0.17564005 0.27170930 -0.18217961 0.22249824</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">134</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.265327</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">86 89 89 89 90 90 90 90 91 91 91 92 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">101 105 106 107 104 107 108 109 104 108 111 109 111 117</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.019873 0.015598 0.058472 0.011707 0.038533 0.070949 0.084335 0.011222 0.015287 0.452398 0.012523 0.010526 0.011367 0.017004</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.14097095 0.12489271 -0.24180940 0.10819925 0.19629762 -0.26636218 -0.29040439 -0.10593337 0.12364161 -0.67260540 -0.11190407 0.10259473 0.10661699 0.13039837</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">135</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.265698</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">85 86 89 90 91 91 92 92 92 92 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">100 103 105 107 108 109 107 109 110 112 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.020726 0.011112 0.012065 0.024215 0.017796 0.012596 0.093547 0.265276 0.260907 0.013644 0.021453</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.14396626 0.10541345 0.10983981 0.15561152 0.13340042 0.11223177 -0.30585462 0.51504912 0.51079038 0.11680836 -0.14646722</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">136</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.266374</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">85 86 88 88 93 93 93 93 94 94 94 94 94 94 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">100 101 101 102 108 110 111 112 108 109 110 111 112 114 114 115</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.031636 0.011060 0.094974 0.033331 0.042700 0.014361 0.092189 0.080778 0.053837 0.016059 0.010845 0.148895 0.104325 0.010177 0.028583 0.013725</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.17786525 -0.10516606 0.30817825 0.18256882 -0.20664050 0.11983747 0.30362690 -0.28421441 -0.23202749 -0.12672234 0.10414173 0.38586962 -0.32299346 -0.10088156 0.16906578 0.11715521</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">137</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.266836</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">84 85 86 88 88 89 90 92 93 93 94 94 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">101 100 101 101 102 106 106 108 111 112 108 111 112 115</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.010252 0.047948 0.040244 0.410655 0.046264 0.015805 0.025903 0.010700 0.037951 0.017982 0.010420 0.033760 0.051658 0.023584</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.10125163 -0.21896944 0.20061002 -0.64082391 -0.21509088 0.12571811 -0.16094266 -0.10344257 0.19481138 -0.13409883 -0.10207961 0.18373891 -0.22728404 0.15356953</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">138</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.267142</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">89 89 91 91 91 92 93 94 95 95 95 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">107 108 108 110 113 107 112 111 111 114 115 116 117 118 119 125</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.013593 0.010966 0.017540 0.047341 0.054466 0.022926 0.029751 0.017320 0.016636 0.024788 0.214432 0.147730 0.087782 0.059071 0.023993 0.012017</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.11658946 0.10472102 -0.13243854 -0.21758086 -0.23338041 -0.15141437 0.17248558 -0.13160416 -0.12898020 0.15744047 0.46306821 0.38435699 -0.29628090 0.24304433 0.15489795 -0.10962411</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">139</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.267610</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="22">86 88 89 89 90 90 91 91 91 92 93 93 93 93 94 94 95 95 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="22">101 102 107 109 107 109 109 111 112 109 109 111 112 113 111 112 111 112 115 116 117 119</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="22">0.019135 0.014431 0.012390 0.012008 0.029485 0.027616 0.025525 0.043075 0.098513 0.012207 0.023945 0.101005 0.092920 0.013744 0.037161 0.087515 0.019567 0.024339 0.025968 0.010868 0.016946 0.013049</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="22">-0.13833045 -0.12012839 -0.11131124 -0.10958073 0.17171331 0.16618174 0.15976445 0.20754533 0.31386790 -0.11048664 -0.15474319 0.31781226 0.30482837 -0.11723317 -0.19277249 -0.29582891 -0.13988372 -0.15600933 -0.16114468 -0.10424884 0.13017685 -0.11423075</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">140</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.268145</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="24">86 86 87 88 88 90 90 90 90 90 91 91 91 91 93 93 93 94 94 94 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="24">a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="24">101 102 101 101 102 106 108 109 110 112 106 107 109 110 109 111 112 109 111 112 114 115 116 119</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="24">a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="24">0.048412 0.011675 0.022065 0.016538 0.134984 0.016425 0.015352 0.029640 0.019562 0.012954 0.019498 0.032181 0.061189 0.016768 0.015462 0.012974 0.066353 0.010504 0.037163 0.010624 0.014666 0.024053 0.067284 0.044522</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="24">-0.22002827 0.10804902 0.14854311 -0.12859904 -0.36740193 0.12816041 -0.12390139 0.17216276 -0.13986411 0.11381360 0.13963505 -0.17939001 0.24736510 -0.12949161 0.12434678 -0.11390340 -0.25759099 -0.10249098 0.19277804 0.10307206 0.12110528 -0.15508972 0.25939113 0.21100315</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">141</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.268550</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">90 91 91 91 93 93 94 95 95 96 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">107 107 109 110 111 112 112 114 115 118 119 120 121 122</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.034103 0.024754 0.033527 0.017256 0.033560 0.025081 0.030943 0.029404 0.048696 0.016273 0.476571 0.010194 0.022487 0.012766</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.18466989 -0.15733512 0.18310335 -0.13136222 -0.18319273 -0.15836990 0.17590582 -0.17147509 0.22067082 0.12756455 -0.69034123 0.10096324 -0.14995688 0.11298564</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">142</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.269020</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">86 88 89 89 89 90 90 90 91 91 93 93 93 94 94 95 95 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">101 102 107 111 113 106 108 109 111 112 111 112 114 109 112 111 112 113 114 119 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.024261 0.074995 0.028087 0.012297 0.016164 0.016735 0.014178 0.013871 0.045546 0.083743 0.018505 0.022556 0.022861 0.012922 0.033740 0.017872 0.019078 0.013382 0.022863 0.037307 0.204666</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.15575875 0.27385138 -0.16759252 0.11089105 -0.12713954 -0.12936556 -0.11907049 0.11777682 0.21341554 0.28938413 -0.13603329 -0.15018512 -0.15119911 -0.11367291 0.18368428 -0.13368686 -0.13812361 0.11568212 0.15120611 0.19314975 0.45240039</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">143</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.269469</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="23">86 88 89 89 89 89 90 90 90 91 91 91 91 91 91 92 92 92 95 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="23">102 102 105 106 107 108 106 107 108 107 108 109 110 111 113 110 111 112 111 114 115 116 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="23">0.012100 0.017682 0.037807 0.024316 0.020282 0.021958 0.018218 0.022835 0.196505 0.047374 0.054540 0.032365 0.115225 0.022142 0.018425 0.010126 0.018928 0.015892 0.012461 0.038136 0.017434 0.020511 0.022606</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="23">0.11000166 -0.13297432 -0.19444137 -0.15593687 0.14241599 -0.14818374 0.13497428 -0.15111151 -0.44328896 0.21765554 0.23353748 -0.17990155 -0.33944755 -0.14880153 0.13573747 0.10062913 0.13758014 -0.12606180 -0.11162750 -0.19528431 0.13203869 -0.14321781 0.15035403</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">144</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.269607</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">86 88 89 89 89 89 90 90 90 91 91 91 91 93 94 94 95 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">101 102 106 107 110 112 107 108 111 107 109 110 111 114 112 114 112 115 116 119 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.078082 0.122532 0.018843 0.014085 0.016745 0.016150 0.043988 0.039538 0.031392 0.012438 0.069943 0.065826 0.030396 0.011651 0.010761 0.024043 0.027550 0.026438 0.054005 0.031351 0.011867</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">-0.27943073 -0.35004637 -0.13726885 -0.11868083 -0.12940265 0.12708227 -0.20973283 0.19884099 -0.17717721 0.11152451 -0.26446693 0.25656584 0.17434399 -0.10793994 0.10373741 0.15505853 -0.16598178 0.16259890 -0.23239079 -0.17706293 0.10893362</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">145</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.269848</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="23">89 89 89 90 90 91 91 91 91 93 93 93 94 94 94 94 95 95 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="23">107 109 111 112 113 109 110 112 113 111 112 115 111 112 114 115 111 114 115 117 119 120 122</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="23">0.010891 0.017630 0.042556 0.015117 0.011942 0.046484 0.021598 0.079763 0.084132 0.029934 0.048563 0.015992 0.042974 0.015085 0.012554 0.014596 0.019579 0.025315 0.032567 0.010894 0.017097 0.112581 0.012637</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="23">0.10435874 -0.13277695 0.20629214 -0.12295124 0.10927880 -0.21560116 -0.14696409 0.28242397 -0.29005553 -0.17301346 -0.22037067 -0.12646124 0.20730100 0.12282261 -0.11204376 0.12081593 -0.13992642 -0.15910797 -0.18046217 0.10437635 0.13075735 -0.33553063 -0.11241636</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">146</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.270096</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">86 87 88 89 90 90 90 90 91 92 93 93 93 94 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">101 102 102 107 108 109 110 112 111 109 110 115 116 114 115 116 115 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.010513 0.011373 0.042352 0.038379 0.032110 0.024408 0.035718 0.010463 0.041806 0.011322 0.027562 0.083906 0.039725 0.040280 0.048276 0.016843 0.036212 0.169531</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.10253413 0.10664654 0.20579496 -0.19590683 -0.17919383 0.15623037 -0.18899134 0.10228816 0.20446474 0.10640476 0.16601670 -0.28966486 0.19931244 0.20069817 0.21971809 -0.12978102 0.19029516 -0.41174126</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">147</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.270375</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="29">87 87 89 89 90 90 91 91 91 91 92 92 92 93 93 93 93 93 93 94 94 94 94 94 94 94 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="29">a a a a a a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="29">101 103 106 107 109 110 109 110 111 113 111 112 114 110 111 114 115 116 117 108 110 111 114 115 116 117 115 116 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="29">a a a a a a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="29">0.012422 0.010875 0.016624 0.020035 0.019763 0.024423 0.047366 0.046669 0.031337 0.039898 0.040062 0.021987 0.010644 0.012061 0.013919 0.124809 0.033277 0.024116 0.011062 0.010673 0.014949 0.013905 0.022154 0.052622 0.029720 0.011444 0.010829 0.021162 0.015545</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="29">0.11145533 0.10428143 -0.12893602 -0.14154655 0.14058035 -0.15627711 -0.21763812 -0.21603080 0.17702316 0.19974502 -0.20015433 0.14827847 0.10317164 -0.10982185 -0.11797923 0.35328284 0.18242036 -0.15529317 0.10517634 0.10330831 0.12226730 0.11792091 -0.14884200 -0.22939401 0.17239430 -0.10697718 0.10406400 -0.14547137 -0.12468005</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">148</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.270760</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">87 87 87 88 89 90 90 91 91 91 92 93 93 93 93 93 94 94 94 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">101 102 103 101 107 107 110 106 112 113 109 109 110 111 115 119 114 115 116 120 121</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.039515 0.013910 0.015253 0.015097 0.024838 0.029539 0.021760 0.014636 0.018142 0.024305 0.023185 0.034339 0.017598 0.029572 0.012455 0.013234 0.258234 0.048449 0.039821 0.056334 0.014304</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.19878368 0.11794083 0.12350483 -0.12286821 -0.15760077 -0.17186775 -0.14751293 0.12098087 -0.13469350 -0.15589982 0.15226602 -0.18530691 -0.13265931 -0.17196615 -0.11160296 -0.11504052 -0.50816742 0.22011183 -0.19955095 0.23734708 0.11959874</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">149</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.270938</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="23">86 86 86 87 87 88 88 89 90 90 90 90 91 91 91 91 91 92 93 94 94 95 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="23">101 102 103 101 102 101 102 107 107 108 110 112 110 111 112 113 116 113 114 114 115 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="23">0.010650 0.034584 0.022919 0.139785 0.014621 0.047014 0.093935 0.037121 0.035706 0.034660 0.027577 0.018004 0.102491 0.010035 0.017882 0.022831 0.013948 0.046216 0.011267 0.024137 0.013883 0.024515 0.011480</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="23">-0.10319915 -0.18596671 0.15139124 0.37387797 0.12091924 -0.21682804 0.30648832 0.19266884 -0.18896009 0.18617071 -0.16606180 -0.13417864 -0.32014198 0.10017467 -0.13372394 -0.15109994 0.11810181 0.21497838 -0.10614838 0.15536115 -0.11782485 -0.15657393 -0.10714399</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">150</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.271200</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">86 86 87 87 88 89 90 90 90 91 91 92 92 94 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">102 103 101 102 103 108 107 108 110 110 112 111 113 114 114 115 116 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.070944 0.030479 0.154989 0.047082 0.029650 0.026999 0.014825 0.049070 0.039060 0.062960 0.036324 0.019316 0.060503 0.034412 0.010960 0.035381 0.017203 0.050694</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.26635299 0.17458290 0.39368606 0.21698335 -0.17219034 -0.16431275 0.12175591 -0.22151854 0.19763536 0.25091819 0.19058929 0.13898156 0.24597357 -0.18550471 -0.10469001 0.18809970 0.13115863 -0.22515321</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">151</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.271431</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">85 86 87 87 87 88 88 90 90 91 92 92 93 93 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">104 101 101 102 103 101 102 106 108 110 113 114 114 115 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.019389 0.138481 0.201217 0.072370 0.021157 0.059795 0.044026 0.011318 0.025274 0.014054 0.084787 0.012822 0.016717 0.010874 0.029820</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.13924526 -0.37213046 -0.44857214 -0.26901718 -0.14545379 -0.24453037 0.20982400 0.10638727 -0.15897683 0.11854836 0.29118161 -0.11323396 0.12929562 0.10427901 -0.17268546</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">152</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.271606</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">87 88 88 89 89 90 90 90 91 91 91 91 93 93 94 94 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="20">102 101 102 105 106 107 109 112 108 109 110 115 114 116 109 110 111 117 118 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="20">0.011988 0.025376 0.016618 0.021425 0.024126 0.096003 0.026074 0.017387 0.024343 0.114399 0.015126 0.011255 0.242563 0.015696 0.015613 0.023686 0.030990 0.011926 0.012998 0.023674</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.10948984 -0.15929749 0.12890913 0.14637205 -0.15532597 0.30984275 0.16147355 0.13186024 -0.15602187 -0.33822992 -0.12298814 -0.10608757 -0.49250727 -0.12528525 -0.12495318 -0.15390304 -0.17604072 0.10920586 -0.11400929 -0.15386351</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">153</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.271916</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="22">85 86 86 87 87 87 88 88 89 89 90 91 91 91 91 93 93 93 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="22">104 101 102 101 102 103 102 103 107 109 107 106 110 113 114 114 115 116 115 116 119 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="22">0.018710 0.012586 0.073593 0.021449 0.043463 0.028429 0.013953 0.036255 0.015977 0.029798 0.060020 0.012273 0.010085 0.084658 0.020645 0.063845 0.068182 0.024134 0.026801 0.010489 0.010639 0.058037</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="22">0.13678401 -0.11218706 -0.27127980 0.14645412 -0.20847736 -0.16860755 0.11812200 -0.19040656 0.12639955 -0.17262171 0.24498959 -0.11078394 -0.10042526 0.29096060 0.14368430 0.25267609 -0.26111605 0.15535246 0.16370869 -0.10241673 0.10314531 0.24090842</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">154</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.272566</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="23">86 86 87 88 88 88 89 90 90 90 91 91 91 92 92 92 92 94 94 95 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="23">101 102 103 101 102 103 108 107 112 114 110 111 112 112 113 114 116 114 116 116 117 118 122</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="23">0.066746 0.055017 0.031423 0.067545 0.114434 0.017595 0.018647 0.015014 0.012666 0.010851 0.029410 0.037325 0.027927 0.021156 0.013071 0.022682 0.020214 0.020407 0.018635 0.043907 0.011182 0.011239 0.026387</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="23">-0.25835327 0.23455730 0.17726452 -0.25989438 0.33828056 0.13264450 -0.13655285 -0.12252995 -0.11254514 0.10416880 0.17149308 -0.19319657 0.16711452 0.14545023 -0.11433054 0.15060450 -0.14217484 0.14285398 0.13650940 0.20954086 0.10574523 0.10601355 -0.16244009</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">155</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.272706</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="29">86 87 88 89 89 90 90 90 91 91 91 91 91 92 92 92 92 92 93 93 94 94 94 94 94 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="29">a a a a a a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="29">102 103 101 107 108 107 110 112 108 109 110 111 113 108 109 111 112 116 111 114 109 110 111 114 115 117 118 120 121</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="29">a a a a a a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="29">0.024424 0.023987 0.010217 0.018304 0.013093 0.040366 0.021994 0.012846 0.019216 0.051966 0.010479 0.021108 0.037932 0.010353 0.014764 0.031921 0.070966 0.015706 0.016688 0.098905 0.010394 0.010204 0.012877 0.060339 0.029918 0.020937 0.012773 0.013596 0.014880</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="29">0.15628292 0.15487722 -0.10108112 -0.13529140 0.11442479 0.20091361 0.14830270 0.11334114 -0.13862051 -0.22795970 0.10236588 -0.14528569 -0.19476117 -0.10174774 0.12150711 0.17866347 -0.26639407 0.12532447 0.12918102 0.31449223 0.10195278 0.10101351 0.11347613 0.24564062 -0.17296706 -0.14469586 -0.11301560 0.11660371 0.12198505</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">156</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.273106</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">86 87 87 87 88 89 90 91 91 91 92 92 92 93 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">103 101 102 103 103 108 107 109 110 113 111 112 113 115 119 120 122</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.022515 0.072206 0.123527 0.046850 0.026465 0.011997 0.014309 0.013271 0.025369 0.022121 0.017602 0.023183 0.281945 0.018368 0.013966 0.050772 0.010347</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.15005029 -0.26871260 0.35146344 0.21644825 0.16268163 -0.10953267 0.11961884 -0.11519820 -0.15927498 0.14873088 0.13267286 0.15226092 0.53098538 -0.13553005 0.11817650 0.22532561 0.10171954</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">157</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.273206</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="22">86 89 89 90 90 90 90 91 91 91 92 92 92 92 92 92 93 93 94 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="22">102 107 116 108 110 112 113 108 112 113 108 110 111 112 114 116 115 116 114 116 118 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="22">a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="22">0.015135 0.013064 0.010637 0.109020 0.020568 0.027677 0.011524 0.012978 0.013288 0.066937 0.021687 0.010871 0.107893 0.129699 0.030128 0.011198 0.034984 0.015497 0.019312 0.045939 0.016374 0.014428</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="22">0.12302525 -0.11429586 -0.10313451 0.33018188 -0.14341673 -0.16636356 -0.10734871 -0.11392312 0.11527232 0.25872131 -0.14726651 0.10426585 0.32847023 -0.36013809 -0.17357373 0.10581926 0.18704073 0.12448850 -0.13896873 0.21433277 0.12796256 -0.12011772</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">158</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.273664</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="23">86 87 88 89 89 89 89 89 90 90 90 91 91 93 93 93 94 94 94 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="23">102 101 103 107 108 112 113 114 106 109 111 110 111 110 115 116 111 114 115 116 118 114 122</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="23">0.032497 0.030208 0.144553 0.092672 0.046062 0.024062 0.013129 0.015392 0.011889 0.012352 0.014452 0.023728 0.018238 0.015447 0.020983 0.023743 0.013876 0.018014 0.039798 0.065642 0.012077 0.014119 0.019332</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="23">-0.18026819 -0.17380414 -0.38020179 -0.30442083 0.21461960 -0.15512006 0.11458151 0.12406489 -0.10903813 0.11113853 0.12021631 -0.15403754 -0.13504764 0.12428501 0.14485500 0.15408784 -0.11779790 0.13421657 0.19949451 0.25620740 0.10989348 -0.11882252 -0.13904084</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">159</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.273714</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">84 84 85 85 85 86 86 86 87 87 87 87 88 88 92 93 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">101 103 101 102 104 101 102 103 101 102 103 104 102 103 113 115 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.011617 0.010157 0.016227 0.010399 0.010333 0.016540 0.015583 0.041522 0.118089 0.090948 0.055280 0.021740 0.010024 0.198973 0.043765 0.014180 0.039614 0.032482</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.10778112 0.10078207 0.12738696 0.10197759 -0.10165221 -0.12860661 0.12483380 0.20377015 -0.34364065 0.30157525 0.23511627 -0.14744379 0.10011923 -0.44606414 -0.20920155 -0.11907951 -0.19903208 -0.18022722</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">160</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.274132</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="24">86 87 87 89 89 90 90 90 90 90 91 91 92 93 93 93 93 94 94 94 94 94 94 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="24">a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="24">102 102 103 107 110 107 108 109 111 112 111 114 111 111 115 116 118 110 111 112 115 116 118 122</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="24">a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="24">0.035726 0.036161 0.026149 0.102293 0.012032 0.028678 0.014501 0.021292 0.020320 0.013208 0.011715 0.012984 0.027637 0.022319 0.067337 0.053208 0.012610 0.012388 0.032203 0.011909 0.087168 0.043981 0.025296 0.015669</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="24">0.18901349 0.19016138 0.16170615 0.31983339 -0.10969038 0.16934551 -0.12041911 -0.14591737 -0.14254972 0.11492461 0.10823571 0.11394801 -0.16624384 -0.14939675 0.25949407 0.23066868 0.11229558 0.11129936 -0.17945247 0.10912936 0.29524303 0.20971592 0.15904825 0.12517490</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">161</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.274451</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">86 89 89 89 89 89 90 90 90 91 91 91 91 92 92 92 93 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">102 107 108 109 110 112 108 109 116 107 108 113 114 109 111 113 114 114 115 119 123</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.021460 0.015440 0.229528 0.090497 0.042126 0.083094 0.012369 0.066662 0.012822 0.013376 0.019232 0.023238 0.034671 0.010176 0.012223 0.021267 0.020980 0.017600 0.016584 0.018397 0.018153</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">-0.14649094 0.12425854 -0.47909089 0.30082776 0.20524702 0.28826064 0.11121568 0.25819057 0.11323438 -0.11565509 -0.13867787 -0.15244064 -0.18620060 0.10087416 -0.11055981 -0.14583097 0.14484611 0.13266350 0.12878013 -0.13563486 -0.13473124</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">162</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.274911</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">85 86 86 86 86 86 87 87 87 88 89 89 90 92 92 92 92 92 93</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="19">102 101 102 103 104 106 102 103 104 103 108 109 110 109 111 112 113 114 114</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="19">0.012740 0.052117 0.194737 0.085253 0.010030 0.012238 0.032742 0.047921 0.031532 0.060161 0.028993 0.012137 0.026737 0.029404 0.038699 0.036036 0.050408 0.015610 0.011753</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">-0.11287328 -0.22829151 -0.44129024 -0.29198080 -0.10015005 0.11062675 0.18094633 0.21890930 0.17757331 0.24527821 0.17027416 -0.11016658 0.16351601 0.17147598 -0.19672071 -0.18983030 -0.22451820 -0.12494197 -0.10841052</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">163</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.275349</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">84 85 85 85 86 87 87 87 88 89 90 92 92 93 93 93 94 94</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">101 101 102 103 104 102 103 104 103 106 109 112 115 112 115 116 115 116</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.041134 0.158060 0.121436 0.067803 0.019691 0.012704 0.021726 0.092163 0.010936 0.018619 0.016151 0.020301 0.011088 0.016383 0.024420 0.066123 0.010362 0.049647</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.20281538 0.39756752 0.34847692 0.26039076 -0.14032490 0.11271154 -0.14739798 -0.30358410 0.10457564 0.13645226 -0.12708584 -0.14248281 -0.10530180 0.12799598 -0.15627001 -0.25714426 0.10179463 0.22281657</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">164</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.275528</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">84 85 85 85 87 88 89 90 91 93 93 93 94 94 94 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="20">101 101 102 103 104 103 109 110 113 112 115 116 112 115 116 117 118 121 122 123</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="20">0.012003 0.050153 0.030758 0.015546 0.019441 0.047222 0.015683 0.026980 0.012541 0.029709 0.049511 0.147443 0.016643 0.027504 0.122699 0.012481 0.019493 0.016838 0.077228 0.014977</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.10956000 -0.22394791 -0.17537959 -0.12468206 0.13943117 -0.21730515 -0.12523120 -0.16425521 -0.11198722 0.17236237 -0.22251098 -0.38398351 -0.12900917 0.16584447 0.35028409 -0.11171713 -0.13961837 0.12976234 0.27789886 0.12238076</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">165</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.275714</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">84 89 89 89 90 90 90 91 91 92 92 93 94 94 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">101 107 108 109 110 111 112 111 112 109 111 115 114 116 117 121 122 123</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.011470 0.045234 0.046027 0.046264 0.036641 0.019049 0.020605 0.041447 0.036423 0.010189 0.159232 0.074144 0.023801 0.056228 0.010267 0.015911 0.102349 0.024736</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.10709660 0.21268339 0.21453808 0.21509008 0.19141797 -0.13801806 0.14354592 0.20358627 -0.19084872 -0.10094153 0.39903875 -0.27229338 -0.15427501 0.23712518 0.10132645 -0.12613912 -0.31992034 -0.15727672</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">166</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.275944</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">86 86 87 88 88 89 89 89 90 90 90 92 92 92 92 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">102 103 103 102 103 107 109 110 107 109 110 109 111 112 113 114 118 122</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.011067 0.157356 0.021790 0.010648 0.025635 0.011489 0.014767 0.013430 0.015942 0.053650 0.038638 0.011231 0.109498 0.031332 0.081997 0.011924 0.011291 0.126598</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.10519987 0.39668175 -0.14761278 -0.10319027 0.16010809 0.10718489 -0.12152027 -0.11588891 -0.12626301 0.23162429 0.19656657 0.10597867 -0.33090435 -0.17700944 0.28635042 -0.10919736 -0.10625750 -0.35580647</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">167</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.276163</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">84 84 84 85 86 87 87 88 90 90 90 92 92 92 92 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">97 101 103 101 103 101 102 103 107 109 110 109 111 112 113 121 122</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.018390 0.087989 0.012929 0.019176 0.075499 0.016239 0.024972 0.019081 0.017333 0.059781 0.037075 0.025041 0.081991 0.079458 0.081213 0.022428 0.098748</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.13561136 -0.29662880 0.11370543 -0.13847598 -0.27477165 0.12743125 -0.15802614 -0.13813434 0.13165634 -0.24450186 -0.19254889 0.15824380 -0.28633999 -0.28188207 0.28497850 -0.14975982 -0.31424119</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">168</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.276353</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">84 86 87 89 92 92 93 93 93 94 94 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">101 103 102 109 111 113 114 115 116 114 115 116 117 122</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.026775 0.010055 0.010809 0.025155 0.066534 0.013011 0.021881 0.099135 0.173862 0.058139 0.112083 0.131278 0.012472 0.053316</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.16363085 -0.10027633 0.10396748 -0.15860441 0.25794123 -0.11406736 0.14792215 0.31485675 -0.41696775 0.24112074 0.33478845 -0.36232353 -0.11167642 -0.23090217</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">169</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.276451</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">84 84 85 85 86 87 87 88 89 90 90 90 90 90 91 91 92 94 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="19">97 101 102 103 103 101 104 103 109 107 108 109 110 114 112 113 113 115 122</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="19">0.012587 0.057909 0.029929 0.021959 0.043081 0.011135 0.013695 0.015360 0.012283 0.100886 0.015043 0.065778 0.137730 0.015290 0.020397 0.024174 0.017280 0.013242 0.132654</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.11219166 0.24064202 -0.17299966 -0.14818537 0.20755909 -0.10552294 0.11702534 0.12393438 -0.11082730 0.31762565 -0.12265086 -0.25647180 -0.37112007 -0.12365411 -0.14281815 -0.15547977 -0.13145364 -0.11507260 -0.36421749</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">170</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.276515</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="25">84 86 87 87 89 89 89 89 90 90 91 91 92 92 92 93 93 93 94 94 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="25">a a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="25">101 103 102 103 108 109 110 113 107 109 113 114 111 112 114 114 115 116 115 116 117 121 122 123 124</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="25">a a a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="25">0.029980 0.066720 0.030003 0.019819 0.053365 0.044943 0.017155 0.013659 0.011654 0.031926 0.010099 0.026443 0.032624 0.017461 0.018981 0.019893 0.010521 0.062713 0.051476 0.072277 0.067154 0.046515 0.010542 0.022051 0.011466</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="25">-0.17314870 -0.25830291 0.17321271 -0.14077843 -0.23100845 -0.21199760 -0.13097704 -0.11687084 -0.10795297 0.17867778 -0.10049592 0.16261351 0.18062061 0.13214008 0.13777019 -0.14104194 -0.10257108 0.25042522 -0.22688246 0.26884432 -0.25914120 0.21567316 -0.10267322 -0.14849715 -0.10707823</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">171</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.276820</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">84 84 85 86 87 87 89 89 89 90 90 91 92 92 92 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">97 101 101 102 102 103 107 109 111 107 109 110 111 112 114 121 123</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.012033 0.071957 0.026074 0.014433 0.024589 0.081309 0.014161 0.032565 0.012599 0.023828 0.079754 0.033641 0.021045 0.036576 0.024474 0.206560 0.066931</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.10969537 0.26824773 0.16147307 -0.12013865 -0.15680782 0.28514796 0.11900163 -0.18045849 -0.11224444 -0.15436279 0.28240800 0.18341611 0.14507057 -0.19124910 0.15644246 -0.45448829 0.25871057</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">172</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.277137</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">84 84 84 84 85 85 86 86 87 88 88 89 90 90 90 92 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">97 100 101 103 102 103 102 103 104 101 103 110 109 110 111 113 117 123</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.038828 0.021867 0.162460 0.012735 0.046267 0.026048 0.021695 0.103153 0.023519 0.011652 0.127892 0.010595 0.018332 0.021186 0.012024 0.015921 0.010514 0.052560</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.19704846 0.14787471 0.40306344 -0.11284980 -0.21509729 -0.16139378 0.14729274 -0.32117397 0.15335944 0.10794287 -0.35761922 -0.10293203 -0.13539468 0.14555349 -0.10965627 0.12617743 -0.10253848 -0.22926004</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">173</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.277575</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">84 85 86 87 87 89 89 92 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">101 103 102 102 103 107 113 113 117 118 121</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.016529 0.016377 0.011990 0.139255 0.272186 0.014291 0.017230 0.013220 0.017838 0.017715 0.261057</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">0.12856637 0.12797396 -0.10949884 -0.37316908 0.52171401 0.11954527 -0.13126235 0.11497859 -0.13356049 0.13309741 0.51093781</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">174</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.277873</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">85 86 87 87 88 89 89 90 91 91 91 91 92 92 95 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="20">101 103 102 103 103 107 108 109 109 110 111 112 114 115 117 118 121 122 123 126</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="20">0.011375 0.032154 0.032332 0.036837 0.032368 0.086755 0.054703 0.069535 0.015649 0.024128 0.018454 0.017135 0.010888 0.037753 0.034751 0.079696 0.056660 0.014598 0.131614 0.013387</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.10665430 -0.17931535 0.17981096 -0.19192872 -0.17991196 0.29454147 0.23388653 0.26369429 -0.12509600 0.15533129 -0.13584406 -0.13090166 -0.10434664 -0.19430043 0.18641600 0.28230543 0.23803399 -0.12082092 0.36278638 -0.11570179</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">175</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.278251</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">85 85 89 89 89 89 89 90 90 90 91 91 91 91 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">101 102 107 108 109 110 113 110 111 113 108 110 113 114 123 125</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.012797 0.018104 0.104146 0.038182 0.047987 0.051240 0.034333 0.079074 0.023775 0.014612 0.014064 0.073655 0.049283 0.027346 0.205578 0.010708</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.11312375 0.13454954 -0.32271601 -0.19540268 0.21906004 -0.22636150 -0.18529050 0.28120095 -0.15419270 -0.12087831 -0.11859085 -0.27139471 -0.22199770 0.16536575 0.45340733 -0.10347816</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">176</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.278492</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="23">84 84 84 85 85 85 88 89 89 90 90 91 92 92 92 95 95 96 96 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="23">97 101 103 101 102 103 103 109 113 107 113 112 112 114 116 118 119 121 122 123 124 125 126</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="23">a a a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="23">0.047271 0.018842 0.011477 0.152785 0.030592 0.022140 0.017617 0.013492 0.031129 0.012942 0.010191 0.013977 0.047215 0.232480 0.017838 0.012735 0.012199 0.016370 0.018614 0.011553 0.014151 0.012869 0.014489</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="23">-0.21741933 -0.13726580 0.10712973 0.39087708 -0.17490664 -0.14879427 0.13272718 0.11615568 -0.17643393 0.11376295 -0.10095048 -0.11822226 -0.21728946 0.48216231 -0.13355942 0.11285130 0.11044707 0.12794420 0.13643382 0.10748340 -0.11895804 0.11344272 -0.12036858</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">177</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.278762</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">84 84 85 85 86 89 89 91 92 92 93 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">97 103 101 102 101 109 110 113 112 114 118 118 122</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.045021 0.011335 0.258300 0.043996 0.019237 0.011974 0.013913 0.014917 0.019030 0.191169 0.014224 0.072551 0.021765</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">0.21218102 -0.10646564 -0.50823183 0.20975329 -0.13869625 0.10942636 0.11795526 0.12213651 -0.13795024 0.43722893 -0.11926570 -0.26935366 0.14753093</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">178</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.278976</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">84 85 85 85 89 89 89 91 92 92 93 93 94 94 94 94 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="20">97 101 102 103 108 109 110 113 112 115 113 118 112 117 118 119 117 118 123 124</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="20">0.016006 0.078463 0.012678 0.011295 0.011520 0.026891 0.012696 0.025401 0.022294 0.018183 0.022113 0.043983 0.012307 0.032442 0.072895 0.012460 0.064393 0.111209 0.097646 0.012813</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">0.12651623 -0.28011281 0.11259449 0.10627688 -0.10732949 -0.16398571 -0.11267560 -0.15937685 -0.14931226 0.13484560 -0.14870591 0.20972077 -0.11093485 0.18011724 0.26999115 0.11162391 0.25375708 0.33348083 -0.31248375 -0.11319286</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">179</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.279534</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">84 89 89 91 91 92 93 93 94 94 94 94 94 94 94 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="20">97 109 113 111 113 114 117 118 113 114 115 117 118 119 126 117 118 121 123 125</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="20">0.012210 0.010847 0.030901 0.013676 0.017264 0.021370 0.027904 0.097480 0.028384 0.011284 0.028658 0.032333 0.128799 0.013476 0.010356 0.091160 0.024131 0.010744 0.073724 0.024831</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.11049880 -0.10414655 -0.17578809 -0.11694433 -0.13139376 -0.14618441 -0.16704544 -0.31221824 0.16847404 -0.10622705 0.16928682 -0.17981475 -0.35888592 -0.11608512 -0.10176624 0.30192650 0.15534135 -0.10365473 -0.27152158 0.15757880</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">180</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.279634</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">84 84 84 84 84 84 85 85 87 88 88 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">97 99 100 101 102 103 101 103 102 102 103 118 118</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.218654 0.014353 0.082049 0.088993 0.225148 0.092851 0.052159 0.029010 0.011373 0.011152 0.019068 0.014396 0.011164</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.46760416 -0.11980304 0.28644250 0.29831689 -0.47449749 0.30471407 -0.22838366 0.17032266 0.10664299 -0.10560523 0.13808830 0.11998452 -0.10565888</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">181</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.279903</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">85 89 90 92 92 92 93 95 95 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">101 113 112 112 115 116 117 117 118 121 123 124 125</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.016261 0.020484 0.011642 0.026117 0.457092 0.020477 0.012447 0.032322 0.011113 0.071583 0.011277 0.069796 0.012067</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">0.12751712 0.14312282 0.10789894 -0.16160854 0.67608592 0.14309834 -0.11156748 0.17978299 0.10541977 0.26755046 0.10619225 0.26418898 -0.10985174</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">182</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.280414</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">85 87 89 91 91 92 92 94 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">101 103 109 110 115 115 118 118 117 118 121</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.022272 0.011954 0.018642 0.011111 0.010347 0.025262 0.010750 0.022974 0.328430 0.263353 0.019426</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">0.14923969 0.10933571 -0.13653589 -0.10540983 -0.10172209 -0.15894174 0.10368374 0.15157047 0.57308853 -0.51317921 0.13937624</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">183</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.281097</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">89 89 89 89 89 90 90 90 90 91 91 91 91 92 92 92 94 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="20">107 108 109 112 113 108 109 110 113 111 112 113 116 114 115 116 117 118 122 124</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="20">0.010972 0.030338 0.075665 0.010742 0.126064 0.013471 0.016956 0.016948 0.074907 0.032027 0.032503 0.010743 0.012585 0.055082 0.123414 0.034836 0.011726 0.045481 0.013001 0.031565</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.10474509 -0.17417904 -0.27507205 0.10364149 0.35505555 -0.11606249 -0.13021476 0.13018267 0.27369172 0.17896034 -0.18028648 -0.10364808 -0.11218494 0.23469656 -0.35130347 -0.18664383 -0.10828505 0.21326194 0.11402193 0.17766407</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">184</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.281453</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">89 89 89 90 90 95 96 96 96 96 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">109 112 113 108 113 119 121 122 123 124 125 126 128 129</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.038211 0.021392 0.112585 0.010051 0.045614 0.121362 0.021523 0.027406 0.015449 0.310004 0.038832 0.014886 0.016122 0.010116</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.19547634 0.14625948 0.33553759 -0.10025428 0.21357362 0.34837057 0.14670579 -0.16554909 0.12429480 -0.55678000 0.19705721 0.12200869 0.12697356 -0.10058065</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">185</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.281729</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">87 89 89 89 89 90 90 90 90 91 91 91 91 92 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">103 107 109 110 113 108 110 112 113 107 111 112 115 114 124</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.011231 0.016225 0.056791 0.315418 0.030085 0.014665 0.116893 0.023674 0.013035 0.011916 0.066953 0.044744 0.017417 0.018013 0.011046</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.10597826 -0.12737589 -0.23830854 0.56162065 -0.17344915 -0.12110002 0.34189586 -0.15386409 -0.11417156 0.10915942 0.25875220 -0.21152838 -0.13197397 -0.13421279 -0.10509937</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">186</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.282309</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">85 85 86 89 89 90 90 90 91 91 91 91 91 91 92 92 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">102 103 102 110 111 111 112 113 108 111 112 113 114 116 115 116 119</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.072366 0.109050 0.010311 0.113626 0.023985 0.074523 0.050410 0.014612 0.026760 0.029953 0.053215 0.022510 0.021418 0.041843 0.039374 0.012534 0.010528</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.26900885 0.33022767 0.10154126 -0.33708450 0.15487192 0.27298964 -0.22452250 0.12087966 -0.16358514 0.17306834 -0.23068452 0.15003271 -0.14634825 0.20455571 0.19842771 0.11195511 -0.10260732</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">187</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.282710</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">89 90 90 91 92 93 93 93 93 93 93 93 93 94 94 94 94 94 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">110 111 113 113 115 113 114 115 117 118 120 125 126 113 114 117 118 120 119 120 125</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.033051 0.021454 0.021901 0.011525 0.026512 0.025964 0.016179 0.020365 0.134082 0.049520 0.073804 0.011451 0.013661 0.015797 0.010225 0.089320 0.020034 0.051698 0.011333 0.016770 0.094198</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">-0.18179878 0.14647036 0.14799073 0.10735223 -0.16282377 -0.16113303 0.12719519 0.14270541 -0.36617174 -0.22253140 -0.27166898 -0.10700953 0.11688033 0.12568606 -0.10111727 0.29886409 0.14154176 0.22737225 -0.10645605 0.12950076 -0.30691633</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">188</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.282929</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">83 83 83 83 83 84 84 84 84 85 85 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">97 98 100 101 102 97 99 102 103 102 103 124 125</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.092881 0.013119 0.066158 0.337541 0.035420 0.179528 0.012785 0.038766 0.030686 0.018194 0.014279 0.020094 0.011866</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.30476466 -0.11453726 -0.25721224 -0.58098294 0.18820161 -0.42370708 0.11307184 0.19689174 -0.17517425 0.13488449 -0.11949308 0.14175385 0.10893246</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">189</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.282994</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">83 83 85 89 89 90 92 93 93 94 94 94 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">97 101 103 110 113 109 116 117 120 117 118 120 117 118 124 125 126</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.012812 0.031091 0.016189 0.012719 0.016368 0.010484 0.010242 0.022939 0.015142 0.014255 0.011400 0.017851 0.048146 0.010795 0.156699 0.364724 0.018521</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.11318791 -0.17632600 -0.12723756 0.11277803 -0.12793871 -0.10239076 0.10120137 0.15145489 0.12305285 -0.11939378 -0.10677281 -0.13360618 0.21942094 0.10389689 -0.39585267 -0.60392344 0.13609367</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">190</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.283537</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">83 83 83 84 85 85 89 90 90 91 91</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">100 101 102 97 102 103 110 111 112 111 112</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.018610 0.075236 0.013837 0.012801 0.281005 0.289975 0.020950 0.028339 0.017037 0.030161 0.023937</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">0.13641716 0.27429140 -0.11763215 -0.11314094 0.53009936 -0.53849318 -0.14474245 0.16834117 -0.13052430 0.17366976 -0.15471729</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">191</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.283719</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">83 83 84 88 89 89 90 90 91 92 92 92 92 93 94 95 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">97 102 97 104 109 113 112 113 113 112 114 116 118 120 118 120 121 126</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.027940 0.012631 0.029847 0.025384 0.022526 0.025574 0.010548 0.012070 0.016898 0.042332 0.028407 0.321598 0.026914 0.014043 0.011197 0.059139 0.019469 0.071416</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.16715133 0.11238584 -0.17276197 -0.15932416 0.15008541 -0.15991914 0.10270486 0.10986290 0.12999421 -0.20574665 -0.16854495 -0.56709610 -0.16405401 0.11850189 0.10581463 -0.24318526 -0.13953021 0.26723701</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">192</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.283743</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">83 83 83 84 84 84 84 84 89 90 90 90 92 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">97 102 103 97 98 99 102 103 109 109 112 113 116 119 123 124 126</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.317380 0.049594 0.052769 0.072050 0.022212 0.010075 0.015827 0.013618 0.011921 0.021089 0.019697 0.018662 0.046921 0.060274 0.011821 0.018038 0.041375</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.56336476 -0.22269816 0.22971547 0.26842125 -0.14903771 -0.10037234 -0.12580530 0.11669687 0.10918136 0.14522205 -0.14034703 -0.13660918 -0.21661353 0.24550840 -0.10872262 0.13430377 0.20340921</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">193</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.283992</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">83 83 83 84 89 89 89 90 90 90 90 91 91 95 96 96 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="19">97 102 103 97 108 112 113 108 109 112 113 113 115 119 123 124 125 126 128</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="19">a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="19">0.172440 0.024142 0.023557 0.030726 0.020273 0.015336 0.013158 0.024318 0.044816 0.061510 0.050419 0.010148 0.022795 0.095205 0.015670 0.031830 0.101522 0.026810 0.010400</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.41525853 0.15537706 -0.15348291 -0.17528764 0.14238245 0.12383835 0.11470949 -0.15594286 0.21169731 -0.24801161 -0.22454262 -0.10073947 -0.15097954 0.30855369 -0.12517991 0.17841062 -0.31862590 0.16373641 0.10198281</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">194</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.284612</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">83 83 83 83 84 84 84 84 85 85 89 89 90 90 90 91 92 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="20">97 100 101 102 97 98 102 103 102 103 109 113 111 112 113 113 116 119 124 128</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="20">a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="20">0.033378 0.018599 0.035834 0.026167 0.045738 0.017296 0.035742 0.040153 0.032543 0.031653 0.014057 0.057103 0.016864 0.017853 0.141387 0.011182 0.032654 0.116033 0.053499 0.012583</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">0.18269781 -0.13637648 -0.18929915 0.16176335 0.21386364 -0.13151326 -0.18905616 0.20038238 0.18039739 -0.17791276 0.11856205 -0.23896312 0.12986287 0.13361657 0.37601491 0.10574669 0.18070380 0.34063658 0.23129746 0.11217563</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">195</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.284758</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">84 88 92 93 93 93 93 93 93 93 94 94 94 94 94 94 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">97 104 116 112 115 117 118 119 120 124 112 115 116 117 119 120 124 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.010761 0.042792 0.016783 0.015195 0.044499 0.076688 0.012481 0.026627 0.060916 0.013150 0.014127 0.048674 0.016361 0.149304 0.061094 0.108541 0.018228 0.020762</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.10373708 -0.20686347 0.12954985 0.12326613 -0.21094677 -0.27692656 0.11171642 -0.16317691 0.24681246 0.11467443 0.11885780 -0.22062076 -0.12790869 -0.38639935 -0.24717145 0.32945622 0.13500967 0.14409113</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">196</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.284900</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">83 83 83 83 83 84 84 84 84 84 84 85 89 89 90 90 90 90 92 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="21">97 100 101 102 103 97 98 99 101 102 103 102 109 113 109 111 112 113 116 119 124</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="21">a a a a a a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="21">0.029331 0.041301 0.093283 0.070788 0.014234 0.072274 0.045165 0.017219 0.022666 0.041139 0.052589 0.011335 0.020785 0.015347 0.012093 0.025112 0.012462 0.046546 0.045582 0.069208 0.026100</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.17126354 -0.20322681 -0.30542282 0.26605928 -0.11930802 0.26883759 -0.21252112 -0.13122179 -0.15055357 -0.20282698 0.22932377 0.10646687 -0.14417152 0.12388374 0.10996682 -0.15846740 -0.11163266 -0.21574509 -0.21349894 -0.26307403 -0.16155556</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">197</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.285598</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">89 89 89 90 90 90 90 90 91 91 91 91 91 91 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">109 112 113 109 111 112 113 116 111 112 113 114 115 116 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.038630 0.062394 0.030274 0.031893 0.225271 0.033905 0.088838 0.012369 0.101506 0.012393 0.057855 0.027708 0.012028 0.020405 0.071385</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.19654516 -0.24978844 0.17399376 -0.17858608 0.47462714 0.18413317 -0.29805721 -0.11121548 0.31859936 0.11132574 -0.24053136 0.16645655 -0.10967206 -0.14284626 0.26717961</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">198</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.286101</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">90 90 91 92 92 92 94 95 95 95 95 95 96 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">111 113 114 114 115 116 117 118 119 120 121 122 125 126 127</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.017063 0.056470 0.016857 0.035540 0.032823 0.106626 0.017092 0.023397 0.087325 0.092001 0.019850 0.017151 0.038375 0.245988 0.010066</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.13062462 0.23763472 -0.12983456 -0.18851929 0.18117253 -0.32653704 -0.13073676 -0.15295936 0.29550794 0.30331711 0.14088887 -0.13096138 -0.19589601 -0.49597171 -0.10032716</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">199</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.286541</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">88 88 88 88 88 93 94 95 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="9">102 103 104 106 107 117 117 120 126</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="9">a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="9">0.015269 0.010997 0.743951 0.012574 0.013797 0.012958 0.020754 0.017549 0.018275</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">0.12356740 0.10486724 0.86252587 0.11213526 -0.11746147 -0.11383297 -0.14406239 -0.13247078 0.13518477</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">200</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.286923</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">88 89 89 89 90 90 90 91 91 91 93 95 95 95 96 96</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">104 109 112 113 112 113 114 112 114 115 117 119 120 122 125 126</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a a a a a a a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.010532 0.014504 0.028049 0.019590 0.054063 0.113123 0.012557 0.012159 0.084500 0.020140 0.011069 0.061118 0.267239 0.059780 0.025475 0.017301</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.10262458 -0.12043379 -0.16747904 0.13996597 0.23251531 -0.33633827 0.11206002 -0.11026988 -0.29068895 0.14191602 -0.10520744 0.24722111 -0.51695139 -0.24449913 -0.15961040 -0.13153384</array>
                     </module>
                  </module>
                  <module cmlx:templateRef="absorptionspec">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="200" units="">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</array>
                     <array dataType="xsd:double" dictRef="o:energy" size="200" units="">33256.0 33284.2 34394.1 36580.1 37255.1 38573.4 39046.0 39734.6 40335.2 40739.1 40907.5 41107.8 41528.4 41689.8 42010.3 42086.7 42511.1 42708.1 43163.7 43394.7 43585.9 43729.9 44196.6 44415.1 44855.7 44907.0 44978.1 45102.9 45506.6 45559.6 45646.6 45931.3 46245.9 46324.6 46535.5 46624.9 46709.4 46856.7 47043.6 47329.2 47626.6 47759.5 47896.6 48049.1 48195.5 48393.6 48855.1 48943.6 49003.3 49058.9 49125.9 49215.8 49362.7 49529.3 49864.0 49988.6 50077.0 50267.4 50342.5 50449.3 50535.1 50672.1 50859.7 50975.0 51041.5 51162.8 51269.0 51297.2 51445.9 51480.3 51561.1 51719.5 51792.1 51918.2 51959.0 52009.6 52051.3 52490.2 52539.8 52662.7 52923.4 52968.3 52997.5 53519.6 53673.1 53725.3 54028.5 54175.7 54300.5 54387.5 54466.9 54558.7 54665.4 54741.2 54767.7 54805.3 54960.0 55024.3 55051.3 55121.0 55208.6 55291.3 55351.5 55373.6 55430.7 55503.2 55528.7 55714.0 55793.0 55894.9 55915.0 55947.0 56129.0 56220.4 56417.8 56445.2 56502.9 56634.2 56719.8 56855.9 56908.3 56941.5 57087.0 57266.5 57328.7 57444.8 57578.9 57682.1 57838.9 57915.7 58023.1 58116.8 58159.0 58232.6 58313.9 58462.3 58563.7 58630.9 58733.6 58851.0 58940.0 59043.2 59141.7 59172.0 59224.8 59279.3 59340.5 59424.9 59464.0 59521.5 59572.1 59610.7 59678.6 59821.2 59852.1 59939.8 59961.9 60062.4 60073.3 60165.0 60235.0 60336.0 60432.1 60471.4 60512.1 60562.7 60610.8 60652.4 60674.1 60688.1 60755.0 60824.6 60920.7 60986.1 61068.9 61122.0 61181.1 61228.2 61350.7 61372.6 61431.6 61543.7 61693.6 61771.8 61832.4 61959.6 62047.7 62095.8 62110.1 62229.2 62269.1 62274.4 62329.0 62465.2 62497.2 62528.4 62681.5 62792.0 62888.6 62972.4</array>
                     <array dataType="xsd:double"
                            dictRef="o:wavelength"
                            size="200"
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                  </module>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1854.126277893425</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">2.68941 -2.91168 -0.22226 9.43692 -9.51835 -0.08143 7.28295 -7.11431 0.16864</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.29064</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.73874</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
