<?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 18s5p2d 18s5p2d 18s5p2d 5s2p</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s4p2d 4s3p2d 4s3p2d 4s3p2d 3s2p</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S O 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 H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="40">1 1 2 3 3 2 2 4 4 4 4 4 4 4 4 4 4 3 3 4 3 4 4 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.18705"
                        y3="-4.10434"
                        z3="-2.11124"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.7542"
                        y3="-1.52245"
                        z3="-1.38171"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.22074"
                        y3="4.13478"
                        z3="2.58294"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.08966"
                        y3="-0.28939"
                        z3="-1.90318"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.96472"
                        y3="-3.2274"
                        z3="1.2556"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.93899"
                        y3="-3.57777"
                        z3="1.51742"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.42466"
                        y3="0.74738"
                        z3="-1.29764"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.14312"
                        y3="-1.05389"
                        z3="0.70769"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.91057"
                        y3="2.05485"
                        z3="1.58055"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55803"
                        y3="0.79968"
                        z3="1.10373"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.93863"
                        y3="2.89173"
                        z3="2.10804"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.24321"
                        y3="0.35557"
                        z3="1.1351"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.38134"
                        y3="2.45854"
                        z3="2.16446"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.71493"
                        y3="1.20525"
                        z3="1.68447"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.52268"
                        y3="-1.16541"
                        z3="0.09911"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.03587"
                        y3="-0.21952"
                        z3="-0.81506"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.33549"
                        y3="-2.23251"
                        z3="0.45129"/>
                  <atom elementType="N"
                        id="a18"
                        x3="3.36101"
                        y3="-0.38631"
                        z3="-1.21024"/>
                  <atom elementType="N"
                        id="a19"
                        x3="3.61696"
                        y3="-2.30057"
                        z3="-0.02798"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.18031"
                        y3="-1.38903"
                        z3="-0.85188"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-2.45226"
                        y3="-2.12636"
                        z3="-1.84479"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.96037"
                        y3="-3.2753"
                        z3="-1.34695"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.45409"
                        y3="-1.39014"
                        z3="-1.2586"/>
                  <atom elementType="N"
                        id="a24"
                        x3="-2.38958"
                        y3="-3.68734"
                        z3="-0.20086"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.91851"
                        y3="-1.80881"
                        z3="-0.05089"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.37291"
                        y3="-3.03326"
                        z3="0.4881"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.84786"
                        y3="-1.80183"
                        z3="-2.71859"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.19668"
                        y3="-3.08692"
                        z3="0.23626"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.48171"
                        y3="-0.0815"
                        z3="-2.80835"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.25062"
                        y3="0.22172"
                        z3="-1.61662"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.98285"
                        y3="-3.36824"
                        z3="1.48519"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.59704"
                        y3="-3.99402"
                        z3="1.42968"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.71898"
                        y3="-4.55563"
                        z3="0.20181"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.72609"
                        y3="0.30808"
                        z3="-1.84976"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.20724"
                        y3="-1.59316"
                        z3="1.65817"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.94438"
                        y3="2.38419"
                        z3="1.54195"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.33793"
                        y3="0.15964"
                        z3="0.70752"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.13944"
                        y3="3.11052"
                        z3="2.58474"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.7502"
                        y3="0.88461"
                        z3="1.73904"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.16423"
                        y3="4.31537"
                        z3="2.48829"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a35" 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 a38" order="S"/>
                  <bond atomRefs2="a13 a14" 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 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" 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="C15H14N6O3S2">
                  <atomArray count="15 14 6 3 2" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.32889999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H14N6O3S2/c16-10-8(12(23)20-14(25)18-10)7(5-1-3-6(22)4-2-5)9-11(17)19-15(26)21-13(9)24/h1-4,7,18-22H,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,3,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1,24.1,25.1,26.1/rA:40nS1S1ONNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHH/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;s3;/rC:-4.1871,-4.1043,-2.1112;5.7542,-1.5225,-1.3817;-1.2207,4.1348,2.5829;-1.0897,-.2894,-1.9032;1.9647,-3.2274,1.2556;-.939,-3.5778,1.5174;1.4247,.7474,-1.2976;.1431,-1.0539,.7077;-1.9106,2.0549,1.5805;-1.558,.7997,1.1037;-.9386,2.8917,2.108;-.2432,.3556,1.1351;.3813,2.4585,2.1645;.7149,1.2052,1.6845;1.5227,-1.1654,.0991;2.0359,-.2195,-.8151;2.3355,-2.2325,.4513;3.361,-.3863,-1.2102;3.617,-2.3006,-.028;4.1803,-1.389,-.8519;-2.4523,-2.1264,-1.8448;-2.9604,-3.2753,-1.347;-1.4541,-1.3901,-1.2586;-2.3896,-3.6873,-.2009;-.9185,-1.8088,-.0509;-1.3729,-3.0333,.4881;-2.8479,-1.8018,-2.7186;4.1967,-3.0869,.2363;-1.4817,-.0815,-2.8083;-.2506,.2217,-1.6166;.9829,-3.3682,1.4852;2.597,-3.994,1.4297;-2.719,-4.5556,.2018;3.7261,.3081,-1.8498;.2072,-1.5932,1.6582;-2.9444,2.3842,1.5419;-2.3379,.1596,.7075;1.1394,3.1105,2.5847;1.7502,.8846,1.739;-2.1642,4.3154,2.4883;</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">4458</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">3d-f_methanol__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">202</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">732</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2658.6203468558 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">4.462e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.081 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">0.059 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.143 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 "methanol"</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="-4.18705"
                        y3="-4.10434"
                        z3="-2.11124"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.7542"
                        y3="-1.52245"
                        z3="-1.38171"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.22074"
                        y3="4.13478"
                        z3="2.58294"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.08966"
                        y3="-0.28939"
                        z3="-1.90318"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.96472"
                        y3="-3.2274"
                        z3="1.2556"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.93899"
                        y3="-3.57777"
                        z3="1.51742"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.42466"
                        y3="0.74738"
                        z3="-1.29764"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.14312"
                        y3="-1.05389"
                        z3="0.70769"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.91057"
                        y3="2.05485"
                        z3="1.58055"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55803"
                        y3="0.79968"
                        z3="1.10373"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.93863"
                        y3="2.89173"
                        z3="2.10804"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.24321"
                        y3="0.35557"
                        z3="1.1351"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.38134"
                        y3="2.45854"
                        z3="2.16446"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.71493"
                        y3="1.20525"
                        z3="1.68447"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.52268"
                        y3="-1.16541"
                        z3="0.09911"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.03587"
                        y3="-0.21952"
                        z3="-0.81506"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.33549"
                        y3="-2.23251"
                        z3="0.45129"/>
                  <atom elementType="N"
                        id="a18"
                        x3="3.36101"
                        y3="-0.38631"
                        z3="-1.21024"/>
                  <atom elementType="N"
                        id="a19"
                        x3="3.61696"
                        y3="-2.30057"
                        z3="-0.02798"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.18031"
                        y3="-1.38903"
                        z3="-0.85188"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-2.45226"
                        y3="-2.12636"
                        z3="-1.84479"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.96037"
                        y3="-3.2753"
                        z3="-1.34695"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.45409"
                        y3="-1.39014"
                        z3="-1.2586"/>
                  <atom elementType="N"
                        id="a24"
                        x3="-2.38958"
                        y3="-3.68734"
                        z3="-0.20086"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.91851"
                        y3="-1.80881"
                        z3="-0.05089"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.37291"
                        y3="-3.03326"
                        z3="0.4881"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.84786"
                        y3="-1.80183"
                        z3="-2.71859"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.19668"
                        y3="-3.08692"
                        z3="0.23626"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.48171"
                        y3="-0.0815"
                        z3="-2.80835"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.25062"
                        y3="0.22172"
                        z3="-1.61662"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.98285"
                        y3="-3.36824"
                        z3="1.48519"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.59704"
                        y3="-3.99402"
                        z3="1.42968"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.71898"
                        y3="-4.55563"
                        z3="0.20181"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.72609"
                        y3="0.30808"
                        z3="-1.84976"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.20724"
                        y3="-1.59316"
                        z3="1.65817"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.94438"
                        y3="2.38419"
                        z3="1.54195"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.33793"
                        y3="0.15964"
                        z3="0.70752"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.13944"
                        y3="3.11052"
                        z3="2.58474"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.7502"
                        y3="0.88461"
                        z3="1.73904"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.16423"
                        y3="4.31537"
                        z3="2.48829"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a35" 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 a38" order="S"/>
                  <bond atomRefs2="a13 a14" 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 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" 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="C15H14N6O3S2">
                  <atomArray count="15 14 6 3 2" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.32889999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H14N6O3S2/c16-10-8(12(23)20-14(25)18-10)7(5-1-3-6(22)4-2-5)9-11(17)19-15(26)21-13(9)24/h1-4,7,18-22H,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,3,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1,24.1,25.1,26.1/rA:40nS1S1ONNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHH/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;s3;/rC:-4.1871,-4.1043,-2.1112;5.7542,-1.5225,-1.3817;-1.2207,4.1348,2.5829;-1.0897,-.2894,-1.9032;1.9647,-3.2274,1.2556;-.939,-3.5778,1.5174;1.4247,.7474,-1.2976;.1431,-1.0539,.7077;-1.9106,2.0549,1.5805;-1.558,.7997,1.1037;-.9386,2.8917,2.108;-.2432,.3556,1.1351;.3813,2.4585,2.1645;.7149,1.2052,1.6845;1.5227,-1.1654,.0991;2.0359,-.2195,-.8151;2.3355,-2.2325,.4513;3.361,-.3863,-1.2102;3.617,-2.3006,-.028;4.1803,-1.389,-.8519;-2.4523,-2.1264,-1.8448;-2.9604,-3.2753,-1.347;-1.4541,-1.3901,-1.2586;-2.3896,-3.6873,-.2009;-.9185,-1.8088,-.0509;-1.3729,-3.0333,.4881;-2.8479,-1.8018,-2.7186;4.1967,-3.0869,.2363;-1.4817,-.0815,-2.8083;-.2506,.2217,-1.6166;.9829,-3.3682,1.4852;2.597,-3.994,1.4297;-2.719,-4.5556,.2018;3.7261,.3081,-1.8498;.2072,-1.5932,1.6582;-2.9444,2.3842,1.5419;-2.3379,.1596,.7075;1.1394,3.1105,2.5847;1.7502,.8846,1.739;-2.1642,4.3154,2.4883;</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">32.6130</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3288</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 O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 1.5200 1.8900 1.8500 1.2000</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">METHANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3288</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3265</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">31.7700</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">2115</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2664.2267</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1367.0023</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! (  0.3s)</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">-1929.39884427</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2658.62034686</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4588.01919112</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7930.25921564</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3342.24002452</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.07886803</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3851.61446045</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1922.21561618</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00373695</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">101.000103486295</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">101.000103486295</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">202.000206972590</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-147.664374915535</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.081352146914</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-154.745727062449</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="732">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="732"
                            units="nonsi:electronvolt">-2421.9272 -2421.9210 -523.9507 -522.7105 -522.6774 -393.8471 -393.8215 -393.5197 -393.5119 -392.6211 -392.4894 -282.2913 -282.2898 -281.7311 -281.7054 -281.6889 -281.6582 -280.1235 -279.2610 -278.8312 -278.7567 -278.7041 -278.4810 -278.4773 -278.4106 -278.3817 -216.9457 -216.9398 -160.8294 -160.8233 -160.6633 -160.6574 -160.5834 -160.5777 -30.0071 -29.9394 -29.8174 -29.0335 -28.9452 -27.2534 -27.1033 -25.7249 -25.6404 -24.3467 -23.4303 -22.6697 -22.0125 -21.1455 -20.8843 -20.8509 -19.2125 -19.0789 -18.8937 -18.5389 -18.4860 -17.5964 -17.1075 -16.8794 -16.5878 -16.3796 -15.5777 -15.3706 -15.3218 -15.2965 -14.3088 -14.1996 -14.0434 -13.9038 -13.7964 -13.6602 -13.5174 -13.0221 -12.6253 -12.3511 -12.3225 -11.9644 -11.8309 -11.7947 -11.7301 -11.6231 -11.3690 -11.1063 -11.0559 -10.8675 -10.7085 -10.5459 -10.0459 -9.4741 -9.4129 -8.5552 -8.3930 -8.3344 -8.3064 -7.4096 -7.3463 -7.1440 -6.7151 -6.6938 -6.6361 -6.3021 -6.0971 -1.1037 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9.8524 9.9350 9.9785 10.1319 10.1881 10.3000 10.3453 10.3682 10.4617 10.5385 10.6517 10.6842 10.7872 10.9105 10.9925 11.0103 11.1181 11.2204 11.3640 11.4367 11.4859 11.5546 11.6326 11.7127 11.7638 11.8805 11.9999 12.0778 12.2205 12.3320 12.3664 12.4754 12.5690 12.6767 12.7974 12.8467 13.0138 13.2657 13.3955 13.4444 13.4756 13.5942 13.7456 13.7881 13.9424 14.0282 14.1235 14.2230 14.3371 14.4592 14.5447 14.6478 14.7506 14.8353 14.9352 15.0113 15.1569 15.1690 15.2252 15.2770 15.3277 15.3949 15.6472 15.7447 15.8498 15.8905 15.9512 16.0667 16.1983 16.2289 16.3642 16.4207 16.4618 16.5389 16.5823 16.7082 16.8384 16.8988 16.9759 17.0233 17.1898 17.2485 17.2601 17.3508 17.5668 17.7412 17.7777 17.8567 17.9123 17.9975 18.0379 18.0994 18.2173 18.3772 18.5100 18.5453 18.6774 18.7848 18.8432 18.9182 19.0173 19.0911 19.2569 19.3914 19.5121 19.5620 19.6532 19.7649 19.8894 20.0464 20.1478 20.2149 20.3327 20.4718 20.5873 20.7525 20.8575 20.9647 21.0000 21.0690 21.1704 21.2812 21.4331 21.4965 21.5522 21.5807 21.8197 21.9237 21.9835 22.1086 22.1713 22.2332 22.3423 22.3650 22.4283 22.5949 22.6177 22.7440 22.9330 22.9536 23.1369 23.1944 23.3242 23.3552 23.4721 23.6098 23.6969 23.7868 24.0420 24.1518 24.1621 24.2113 24.3961 24.4598 24.6229 24.6779 24.7379 24.8904 24.9767 25.0736 25.1632 25.4195 25.4570 25.6671 25.7649 25.8134 25.9645 26.0347 26.1413 26.2596 26.3789 26.5119 26.5637 26.7735 26.8154 27.0290 27.1615 27.1779 27.2129 27.6362 27.8437 27.9550 27.9689 28.1303 28.2683 28.3909 28.5912 28.6893 28.7532 29.0167 29.1722 29.3469 29.5303 29.6032 29.6513 29.8263 29.9491 30.0211 30.1869 30.3038 30.4272 30.6559 30.7289 30.7839 30.8818 31.0106 31.2955 31.5496 31.5726 31.8484 31.9794 32.2689 32.3434 32.5710 32.7934 32.9213 33.0861 33.2127 33.5752 33.9710 34.0598 34.1961 34.6778 34.7266 34.7565 34.9768 35.1047 35.2790 35.3422 35.4677 35.7892 35.8364 35.9714 36.1374 36.4470 36.7322 36.8793 37.0308 37.2451 37.3827 37.6948 37.8482 37.9597 38.2349 38.2961 38.4196 38.7549 38.8809 39.0903 39.1956 39.3025 39.4952 39.9813 40.1290 40.2037 40.4412 40.5824 40.7677 41.0338 41.2496 41.4515 41.6824 41.8586 41.9898 42.1617 42.3882 42.5159 42.5488 42.7330 42.9150 42.9388 43.1598 43.4511 43.6079 43.6907 43.7765 43.9235 43.9770 44.2416 44.3237 44.4904 44.8295 44.8624 44.9324 45.2436 45.3867 45.5878 45.9856 46.0532 46.3802 46.5304 46.6379 46.8293 47.0355 47.1871 47.3515 47.5036 47.6539 47.9518 48.0668 48.1841 48.3658 48.5693 48.6702 49.0202 49.1644 49.2134 49.3201 49.6127 49.8556 50.1216 50.3555 50.4138 50.6440 50.9114 50.9375 51.1609 51.1857 51.5236 51.8853 52.0502 52.2934 52.4677 52.6018 52.6517 52.9038 53.0723 53.3248 53.4557 53.5075 53.8432 53.9705 54.0322 54.2714 54.4891 54.6381 54.8521 55.0943 55.2021 55.4010 55.6190 55.7567 55.7900 55.8974 56.2396 56.5041 56.7681 56.9257 57.0693 57.2098 57.3248 57.5538 57.6930 57.8356 57.9155 58.2111 58.3691 58.5917 58.8785 59.0650 59.3990 59.4967 59.7684 59.9896 60.2001 60.4146 60.8881 60.9513 61.0493 61.2585 61.5864 61.6846 62.0625 62.1209 62.4495 62.6137 62.6375 63.0200 63.1604 63.2928 63.4854 63.5612 63.7493 64.0705 64.3868 64.4606 65.1035 65.1979 65.5678 65.9438 65.9772 66.4922 66.5573 66.7916 66.8935 67.0713 67.4033 67.7057 67.8733 68.2892 68.3849 68.6897 68.7553 69.0982 69.2611 69.3758 69.6220 69.6905 69.7939 69.9322 70.1305 70.3367 70.6131 71.0970 71.1028 71.6821 71.9607 72.3186 72.7659 72.8465 72.9362 73.5583 73.7694 73.8347 74.4206 74.4766 74.8217 75.3344 75.6627 76.1642 76.6123 77.0187 77.4371 78.2841 78.3956 78.8601 79.1914 79.4889 80.5377 80.5993 81.1770 81.5375 81.6349 82.3092 82.8272 83.0484 84.1403 84.9647 86.1191 86.4148 86.7828 87.7713 88.6239 88.8882 89.7065 90.6833 90.7550 91.0666 92.4097 92.8186 92.8957 94.4498 95.0046 95.4946 95.7128 95.9354 96.1677 97.0318 97.8784 98.2215 99.1693 99.4282 99.7586 99.9676 100.8226 100.9057 102.6346 104.1636 104.7830 105.5260 106.0665 107.8319 109.2069 111.2554 123.6378 128.9008 130.3176 138.7718</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="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S O 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 H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="40">-0.311090 -0.308287 -0.805075 -0.128003 -0.212602 -0.959077 -1.033493 1.158124 -0.481623 0.989740 0.177381 1.466408 -0.134240 1.565912 1.416750 0.397547 0.558284 -0.443070 -0.515772 0.469009 -0.331093 0.447921 -0.449235 -0.503826 0.940531 0.884321 -0.008614 0.028866 -0.064280 0.057235 -0.019980 -0.025342 0.025470 0.005527 -0.538165 -0.854067 -0.958791 -0.749303 -1.029628 0.275631</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S O 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 H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="40">0.474072 0.474660 0.215941 0.377298 0.375272 0.059245 0.080294 -0.085257 0.051229 0.042924 -0.280467 -0.149372 0.043818 0.039947 -0.043660 -0.337760 -0.173828 0.156463 0.167524 -0.715152 0.167950 -0.715009 -0.187484 0.155709 -0.052204 -0.339464 0.054555 0.054965 0.034997 -0.096990 -0.079200 0.034663 0.047220 0.046776 0.035878 0.022812 0.016561 0.019519 0.026203 -0.020648</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S O 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 H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="40">16.3111 16.3083 8.8051 7.1280 7.2126 8.9591 9.0335 4.8419 6.4816 5.0103 5.8226 4.5336 6.1342 4.4341 4.5833 5.6025 5.4417 7.4431 7.5158 5.5310 7.3311 5.5521 6.4492 7.5038 5.0595 5.1157 1.0086 0.9711 1.0643 0.9428 1.0200 1.0253 0.9745 0.9945 1.5382 1.8541 1.9588 1.7493 2.0296 0.7244</array>
                     <array dataType="xsd:double" dictRef="o:za" size="40">16.0000 16.0000 8.0000 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 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="40">-0.3111 -0.3083 -0.8051 -0.1280 -0.2126 -0.9591 -1.0335 1.1581 -0.4816 0.9897 0.1774 1.4664 -0.1342 1.5659 1.4167 0.3975 0.5583 -0.4431 -0.5158 0.4690 -0.3311 0.4479 -0.4492 -0.5038 0.9405 0.8843 -0.0086 0.0289 -0.0643 0.0572 -0.0200 -0.0253 0.0255 0.0055 -0.5382 -0.8541 -0.9588 -0.7493 -1.0296 0.2756</array>
                     <array dataType="xsd:double" dictRef="o:va" size="40">1.6898 1.6938 1.1808 2.9751 3.0370 1.2398 1.3665 0.1161 3.2178 -2.4508 3.3753 5.5396 2.1991 -3.7944 1.1234 1.8749 -2.4869 2.7614 2.7818 3.0398 2.6362 3.0767 0.8517 2.8607 2.6473 -0.8961 0.8417 0.8255 0.8545 0.8088 0.9407 0.8301 0.8580 0.8587 0.6118 0.2148 -0.3654 0.3442 -0.3440 0.8879</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="40">1.6898 1.6938 1.1808 2.9751 3.0370 1.2398 1.3665 0.1161 3.2178 -2.4508 3.3753 5.5396 2.1991 -3.7944 1.1234 1.8749 -2.4869 2.7614 2.7818 3.0398 2.6362 3.0767 0.8517 2.8607 2.6473 -0.8961 0.8417 0.8255 0.8545 0.8088 0.9407 0.8301 0.8580 0.8587 0.6118 0.2148 -0.3654 0.3442 -0.3440 0.8879</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="40">0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -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="166">1.7044 0.1390 1.7403 0.4294 0.2641 -0.3676 0.9466 0.1484 1.1276 -0.3652 1.1740 0.8951 0.1791 -0.4945 1.1149 0.1193 0.9808 1.1380 -0.1505 1.0311 0.1389 0.2539 -0.1067 1.2084 -0.1374 0.2418 -0.2101 0.1744 0.4112 -1.3424 -0.2103 2.2794 0.4193 -1.4301 1.4417 -0.4023 -0.6329 0.1133 0.1115 -0.2621 0.7677 -0.1986 0.5344 -0.4732 -0.9345 -0.4307 1.5837 1.5060 -1.9773 -0.1645 0.3008 -0.1033 0.1801 -0.4246 0.9743 0.2074 0.2020 0.1315 -0.5432 0.9807 -0.2697 -1.6288 -0.3834 0.5357 -0.2993 0.2238 -1.7128 -0.3082 1.3740 1.6344 -1.0294 -0.2148 0.1331 0.3775 -0.2137 1.1251 -0.3293 -0.1769 -1.5706 1.8266 -0.1732 0.1060 -0.3408 0.1184 -0.1031 0.4822 1.2398 1.4511 1.5049 -0.1598 0.4254 -0.2263 0.1231 0.1605 -0.5926 1.2955 0.1058 0.1332 -0.2195 -0.1091 -0.3674 -0.4000 -2.3424 0.2499 -1.5144 0.4803 0.1950 0.1021 -0.3138 0.5852 0.1623 0.2161 -0.2435 0.1111 0.1132 0.3374 -0.2219 -0.5060 0.7865 -0.2170 0.3913 -0.2846 -0.1324 0.6799 -0.1417 0.1512 -0.2979 0.2123 0.3839 -0.3156 -0.2416 -0.2210 -0.3312 0.1052 0.9248 1.1307 1.0275 1.1757 -0.1299 -0.1292 0.9855 0.6070 0.1339 1.1342 0.8835 -0.2294 -0.1365 -0.1401 -0.2076 -0.8320 0.4795 0.4167 0.4039 1.1296 -0.5456 -0.1643 0.1511 0.1635 0.5192 0.1387 -0.1326 -0.1658 -0.1051 -0.1454 -0.1254 0.1346</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="166">0 21 0 22 1 19 2 8 2 9 2 12 2 39 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 37 8 38 8 39 9 10 9 11 9 12 9 13 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 36 10 37 10 38 10 39 11 12 11 13 11 14 11 22 11 24 11 25 11 29 11 34 11 36 11 38 12 13 12 14 12 15 12 16 12 25 12 36 12 37 12 38 13 14 13 24 13 25 13 34 13 36 13 37 13 38 14 15 14 16 14 18 14 19 14 20 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 26 21 23 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 25 36 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">0.151417</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="7">96 96 96 97 97 98 99</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">101 102 103 101 102 102 101</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">0.026294 0.330341 0.020402 0.541478 0.032899 0.010565 0.013847</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="7">-0.16215303 0.57475313 0.14283562 -0.73585173 -0.18137969 0.10278499 0.11767258</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">0.151566</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">96 96 97 97 97 98</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">101 102 101 102 103 101</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">0.530770 0.022981 0.019917 0.358933 0.020243 0.016976</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.72853935 -0.15159586 -0.14112752 -0.59910996 -0.14227807 0.13029051</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">0.156062</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="2">99 100</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="2">a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="2">101 101</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="2">a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="2">0.012985 0.948445</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="2">0.11395278 0.97388161</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">0.165557</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">99 100 100</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">101 102 103</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.114601 0.346921 0.489038</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="3">0.33852838 -0.58899970 0.69931234</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">0.167603</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">99 100 100</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">101 101 103</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.776006 0.010517 0.164242</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="3">0.88091187 -0.10255309 -0.40526793</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">0.168967</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">99 100 100</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">101 102 103</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.055227 0.611855 0.282557</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="3">0.23500461 0.78221169 0.53156101</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">0.173254</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">99 99 100</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">102 103 104</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.552276 0.390611 0.012199</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="3">0.74315246 -0.62498885 -0.11045051</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">0.175599</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="7">89 90 93 98 99 99 100</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">101 102 103 103 102 103 104</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">0.014799 0.012398 0.017984 0.013511 0.023120 0.098537 0.763335</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="7">0.12165252 0.11134521 0.13410508 0.11623573 0.15205337 0.31390599 -0.87369073</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">0.177015</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="4">99 99 99 100</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="4">102 103 104 104</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="4">0.375883 0.446780 0.013175 0.117386</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="4">0.61309305 0.66841599 0.11478142 0.34261618</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">0.180964</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="4">93 96 98 99</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="4">101 101 101 104</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="4">0.013534 0.017193 0.842493 0.046176</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="4">0.11633742 0.13112149 -0.91787411 0.21488681</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">0.181684</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">96 98 98 99 99 100</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">103 101 103 104 105 105</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">0.011589 0.054784 0.051362 0.723894 0.011453 0.026863</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">-0.10764990 0.23406066 -0.22663157 0.85081985 0.10701963 -0.16389856</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">0.184273</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">95 97 98 98 99 100</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">104 103 102 103 104 105</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">0.019606 0.010452 0.344704 0.472746 0.053243 0.018303</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">-0.14002240 -0.10223680 0.58711493 -0.68756523 -0.23074464 -0.13529039</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">0.185334</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">94 96 97 98 98 99 99 100</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">107 103 104 102 104 104 105 105</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">0.018013 0.051629 0.010459 0.048902 0.013565 0.030552 0.124314 0.603757</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">-0.13421369 -0.22722047 -0.10226777 0.22113874 0.11646733 0.17479255 -0.35258252 0.77701781</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">0.187115</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">96 96 96 97 97 98 98 99 100</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">102 103 104 102 103 102 104 104 105</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">0.026160 0.252758 0.140780 0.021963 0.335280 0.100510 0.024772 0.015641 0.022947</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">-0.16173960 0.50275043 0.37520714 -0.14819827 0.57903408 0.31703260 0.15739010 0.12506350 0.15148365</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">0.187885</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">96 96 96 97 97 97 98 98 99 100 100</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">102 103 104 102 103 104 102 103 105 105 106</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">0.016839 0.022714 0.041158 0.030888 0.158889 0.111754 0.266482 0.238651 0.012585 0.010253 0.016911</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">0.12976341 -0.15071133 0.20287407 -0.17575034 0.39860849 -0.33429613 -0.51621941 -0.48851934 -0.11218420 0.10125629 -0.13004161</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">0.188317</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">96 96 97 97 98 98 98 100</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">102 103 103 104 102 103 104 105</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">0.012192 0.275730 0.090018 0.167797 0.108573 0.107106 0.032214 0.127075</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">0.11041715 -0.52510008 0.30003042 -0.40962978 0.32950460 0.32727008 0.17948210 -0.35647591</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">0.189288</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">94 96 97 98 98 98 99 100 100</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">107 103 104 102 104 108 105 105 106</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">0.013491 0.032828 0.013237 0.034975 0.027869 0.010504 0.267122 0.075997 0.427816</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">-0.11615194 0.18118400 0.11505316 -0.18701582 0.16694093 -0.10248870 -0.51683821 -0.27567602 0.65407636</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">0.189442</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">94 96 97 98 98 99 99 100 100</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">107 103 104 104 108 105 106 105 106</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">0.013124 0.020139 0.013141 0.029397 0.014423 0.285102 0.012559 0.072619 0.448057</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">0.11455919 -0.14191029 -0.11463474 -0.17145692 -0.12009736 0.53394990 0.11206637 0.26947989 0.66937032</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">0.192771</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="7">95 96 98 98 98 99 99</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">103 104 103 104 105 104 105</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">0.045721 0.019333 0.019908 0.686157 0.016925 0.041862 0.067037</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="7">-0.21382406 0.13904419 0.14109512 -0.82834582 0.13009496 0.20460137 -0.25891491</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">0.193760</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">96 96 97 97 97 97</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">101 102 101 102 103 104</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">0.132324 0.114171 0.281632 0.389726 0.022471 0.015574</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.36376313 -0.33789159 -0.53069052 0.62428055 0.14990332 -0.12479673</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">0.194405</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="5">96 96 96 97 97</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">101 102 103 101 102</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">0.265103 0.445481 0.014637 0.122141 0.126388</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="5">0.51488160 0.66744330 0.12098338 0.34948713 0.35551106</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">0.197108</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="5">93 94 95 95 100</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">102 102 101 102 108</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">0.048694 0.013779 0.806762 0.012567 0.011025</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="5">0.22066712 -0.11738598 -0.89819956 -0.11210319 0.10500016</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">0.197313</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">95 98 98 99 99 100 100 100</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">101 106 109 106 107 107 108 109</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">0.024459 0.112649 0.011117 0.278115 0.014585 0.203999 0.270768 0.019175</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">0.15639296 -0.33563205 -0.10543561 -0.52736632 0.12076778 0.45166264 0.52035350 -0.13847544</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">0.198231</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="4">99 99 100 100</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="4">106 107 107 108</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="4">0.016010 0.017734 0.623154 0.282654</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="4">-0.12653137 -0.13317082 -0.78940087 0.53165193</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">0.200717</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">98 99 99 100 100 100</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">106 106 109 107 108 109</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">0.072511 0.372784 0.202348 0.038076 0.186145 0.047463</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.26927938 -0.61056062 0.44983118 -0.19512948 -0.43144525 -0.21785953</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">0.202434</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="4">93 94 94 95</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="4">101 101 102 102</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="4">a a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="4">0.300328 0.185041 0.016396 0.391507</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="4">-0.54802182 0.43016383 -0.12804564 0.62570543</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">0.205264</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="5">96 96 97 97 98</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">103 104 103 104 104</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">0.142983 0.091316 0.240544 0.448804 0.014458</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="5">0.37813109 0.30218585 -0.49045294 -0.66992800 0.12023996</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">0.205930</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">93 93 94 95 95 95 98 99</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">101 102 101 101 102 103 105 105</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">0.095012 0.016091 0.605770 0.029071 0.086928 0.017796 0.072141 0.014214</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">0.30823936 0.12685220 0.77831242 0.17050206 -0.29483536 0.13340234 -0.26858988 -0.11922190</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">0.206569</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">93 93 94 94 95 96 98 98 99 99</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">101 105 101 105 103 104 104 105 105 107</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">0.030042 0.022304 0.065582 0.012274 0.011844 0.013813 0.016827 0.680648 0.030645 0.038836</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">0.17332643 -0.14934430 0.25609067 0.11078877 -0.10882970 -0.11752963 0.12971743 0.82501418 0.17505755 -0.19706960</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">0.206901</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">94 96 96 96 96 96 97 97 97 97 98 99 99 99 100</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">101 103 104 106 107 108 103 104 106 108 105 106 108 109 109</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">0.019767 0.027614 0.195186 0.136323 0.020805 0.165005 0.029574 0.024043 0.190828 0.017196 0.013156 0.011355 0.024271 0.028198 0.013552</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.14059461 0.16617443 -0.44179844 0.36921909 0.14424023 0.40620861 0.17197070 -0.15505648 0.43683835 0.13113417 -0.11469845 -0.10655862 -0.15579180 -0.16792233 0.11641158</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">0.207218</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">96 96 96 96 96 96 97 97 97 97 97 98</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">103 104 106 107 108 109 104 106 107 108 109 106</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">0.019017 0.025868 0.185101 0.018999 0.018054 0.016470 0.037333 0.276369 0.084262 0.160518 0.035326 0.024168</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">-0.13790107 0.16083378 -0.43023369 0.13783693 0.13436503 -0.12833455 0.19321878 0.52570763 -0.29027991 -0.40064672 0.18795190 -0.15545900</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">0.207710</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">96 96 96 96 97 97 97 97 99 99 99</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">103 104 106 108 103 104 106 108 106 108 109</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">0.075021 0.415629 0.133119 0.050227 0.047493 0.080752 0.013733 0.044668 0.011878 0.018501 0.013087</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.27390013 0.64469332 0.36485473 0.22411347 -0.21792798 0.28416841 0.11718578 0.21134793 -0.10898717 -0.13601877 -0.11439828</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">0.208434</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">93 94 95 95 98 98</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">101 102 102 103 104 105</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">0.290070 0.016472 0.244948 0.291553 0.022934 0.031191</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">-0.53858173 -0.12834506 -0.49492216 0.53995694 -0.15144072 0.17660917</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">0.209516</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">96 96 97 98 98 99 99 99 99 99 100 100</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">106 108 106 105 106 106 107 109 112 113 108 109</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">0.016145 0.031890 0.042759 0.014306 0.017866 0.200691 0.047174 0.220239 0.012092 0.011675 0.054586 0.236340</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.12706439 0.17857642 0.20678362 0.11960622 0.13366339 0.44798530 0.21719549 0.46929667 -0.10996507 0.10805306 0.23363597 -0.48614783</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="8">93 93 94 95 95 98 99 99</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">101 104 101 102 103 104 107 108</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">0.164946 0.018313 0.010868 0.163989 0.426873 0.016601 0.081759 0.011224</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">-0.40613584 -0.13532529 0.10425208 -0.40495498 -0.65335489 0.12884521 0.28593581 -0.10594312</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="8">98 99 99 100 100 100 100 100</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">106 107 109 106 107 108 109 110</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">0.048444 0.050651 0.182420 0.010578 0.048106 0.026983 0.249362 0.274198</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">0.22009932 -0.22505691 0.42710665 -0.10284958 0.21933088 0.16426473 0.49936137 0.52363914</array>
                     </module>
                     <module cmlx:templateRef="root">
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                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">93 95 96 98 98 99 99 99 100 100</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">102 106 106 107 108 107 108 109 110 112</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a a a a a a</array>
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                     </module>
                     <module cmlx:templateRef="root">
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                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.212618</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">93 93 94 94 95 95 98 98 99 99 99 100 100 100 100</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">101 105 104 105 102 103 105 108 107 108 109 107 109 110 112</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">0.029984 0.013466 0.013223 0.017297 0.016412 0.050543 0.032773 0.032407 0.355487 0.082713 0.018899 0.010224 0.150100 0.024699 0.019277</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.17315910 -0.11604430 -0.11499017 -0.13151860 0.12810968 0.22481838 0.18103325 -0.18001850 0.59622742 -0.28759934 0.13747227 -0.10111144 0.38742799 -0.15716017 0.13884184</array>
                     </module>
                     <module cmlx:templateRef="root">
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                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="9">a a a a a a a a a</array>
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                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="9">a a a a a a a a a</array>
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                     </module>
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                        <scalar dataType="xsd:integer" dictRef="o:serial">40</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.214306</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">93 93 94 94 96 98 98 99 99 99 100 100 100 100</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">102 103 102 103 106 106 107 108 109 111 108 109 110 111</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">0.064142 0.012313 0.082325 0.040035 0.022662 0.179734 0.031119 0.167631 0.062179 0.021789 0.035892 0.056264 0.076420 0.036353</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.25326218 -0.11096298 0.28692326 -0.20008646 0.15053846 -0.42395043 -0.17640538 0.40942750 0.24935764 0.14761092 -0.18945207 0.23720073 -0.27644192 -0.19066566</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">0.214498</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">93 94 94 95 98 98 98 99 100 100</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">102 101 103 101 102 106 107 109 108 109</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">0.609960 0.031679 0.078744 0.029789 0.010210 0.074169 0.014238 0.029379 0.010837 0.011194</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">0.78099937 -0.17798673 -0.28061433 0.17259498 0.10104627 0.27233899 0.11932307 -0.17140222 0.10410013 -0.10580328</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">0.215273</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">93 94 98 99 99 100 100 100</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">102 103 106 108 113 108 109 110</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">0.015693 0.039715 0.298327 0.154754 0.011451 0.054741 0.047999 0.241136</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">-0.12527226 0.19928604 0.54619341 0.39338817 -0.10701014 0.23396764 0.21908714 -0.49105574</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">0.216277</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">91 91 91 93 94 94 94 98</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">101 103 104 102 102 103 104 106</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">0.020330 0.050209 0.017600 0.101410 0.139885 0.528119 0.022375 0.013396</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">0.14258475 -0.22407404 -0.13266349 -0.31844902 -0.37401231 -0.72671780 -0.14958359 0.11573973</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">0.218219</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">89 90 91 92 92 92 92 93 94 94 95 97 97</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">101 102 103 101 103 104 105 103 102 103 104 104 105</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">0.019597 0.019435 0.034249 0.100669 0.190339 0.167480 0.010258 0.120532 0.015421 0.039894 0.058818 0.015206 0.089906</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.13998963 -0.13941066 0.18506490 0.31728316 0.43627912 -0.40924336 0.10128400 0.34717713 0.12418071 -0.19973461 0.24252328 0.12331081 0.29984287</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">0.218425</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 90 91 91 92 92 92 94 94 95 95 97 98 99 99 100 100</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">101 102 103 104 101 103 104 103 104 104 106 105 108 107 108 112 113</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">0.026070 0.012874 0.045987 0.016311 0.024920 0.084221 0.082659 0.033567 0.018361 0.305425 0.014636 0.021468 0.085582 0.011808 0.017599 0.042646 0.010001</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.16146334 -0.11346348 0.21444601 0.12771433 -0.15786060 -0.29020911 0.28750500 -0.18321377 0.13550192 0.55265258 -0.12097980 -0.14651989 -0.29254361 0.10866580 0.13266076 0.20650922 0.10000586</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">0.219024</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">91 92 92 92 95 95 96 97 98 99 99 99 100 100</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">103 101 103 104 104 106 105 105 108 108 109 111 112 113</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">0.012919 0.014623 0.047000 0.046071 0.069009 0.032281 0.114402 0.205621 0.135780 0.047463 0.015382 0.011345 0.084084 0.015996</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.11366279 -0.12092567 -0.21679498 0.21464199 0.26269644 0.17966853 0.33823389 0.45345476 0.36848340 -0.21785919 0.12402540 -0.10651455 -0.28997180 -0.12647543</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">0.219100</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">91 93 95 95 96 97 98 99 99 100</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">103 103 104 106 105 105 108 108 109 112</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">0.024959 0.048317 0.016127 0.019726 0.097517 0.441872 0.069606 0.042146 0.012911 0.060303</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">0.15798329 0.21981218 0.12699326 0.14045068 -0.31227731 -0.66473438 0.26382997 -0.20529582 0.11362517 -0.24556710</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">0.219815</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">91 91 91 92 92 93 93 94 95 95 96 97 98 98</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">101 103 104 103 104 102 103 104 103 104 105 105 103 107</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">0.019425 0.074491 0.026548 0.011807 0.012543 0.011374 0.193578 0.014283 0.011822 0.232052 0.167675 0.030994 0.011849 0.079972</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.13937398 0.27292982 0.16293692 -0.10866180 0.11199729 0.10665016 0.43997543 -0.11951075 -0.10872747 -0.48171810 0.40948108 -0.17605134 0.10885094 -0.28279365</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">0.219923</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">91 91 91 92 92 92 93 94 95 96 97 98</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">101 103 104 101 103 104 103 103 104 105 105 105</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">0.017665 0.062334 0.022550 0.011587 0.017232 0.015951 0.018814 0.012614 0.072615 0.517360 0.174318 0.011843</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">-0.13290800 0.24966786 0.15016772 -0.10764269 -0.13127259 0.12629532 0.13716349 -0.11231114 -0.26947255 -0.71927738 0.41751401 -0.10882557</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">0.220180</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">91 91 91 93 93 94 94 94 95 95 96 98 98 98 99 99 100</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">101 103 104 104 107 103 104 105 104 105 105 106 107 108 107 110 114</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">0.014067 0.046669 0.014555 0.011041 0.012219 0.022447 0.014470 0.011972 0.030488 0.012200 0.051690 0.012972 0.518967 0.045600 0.019971 0.012286 0.015888</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.11860349 -0.21602927 -0.12064340 -0.10507518 0.11053786 0.14982166 -0.12029216 -0.10941866 0.17460939 -0.11045183 -0.22735480 0.11389329 -0.72039386 0.21354075 0.14131717 0.11084082 -0.12604723</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">0.220826</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">89 90 91 91 91 92 92 93 94 94 98 98</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">101 102 101 103 104 103 104 103 102 103 107 108</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">0.017873 0.026093 0.070068 0.176664 0.054957 0.020875 0.016305 0.390258 0.033317 0.015873 0.058083 0.015882</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">-0.13368968 -0.16153294 0.26470425 -0.42031416 -0.23442868 -0.14448139 0.12769090 0.62470615 0.18253048 0.12598845 0.24100513 -0.12602541</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">0.222338</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">98 98 98 98 99 99 99 99 99 100 100 100 100 100 100</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">106 108 109 110 108 109 110 111 112 109 110 111 112 114 117</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">0.011696 0.034001 0.050486 0.036587 0.011162 0.029579 0.074211 0.010539 0.017102 0.011207 0.017074 0.559235 0.017442 0.023545 0.012238</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.10814698 0.18439394 0.22469048 0.19127675 0.10564910 0.17198580 0.27241649 -0.10265763 0.13077363 0.10586095 -0.13066587 0.74782042 0.13206726 0.15344314 0.11062673</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">0.223998</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">93 94 95 98 98 99 99 99 100 100 100</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">106 104 108 108 110 110 111 113 111 112 114</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">0.011720 0.160293 0.010833 0.041206 0.031131 0.299996 0.017326 0.021196 0.081677 0.085151 0.091651</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.10825881 0.40036668 -0.10408354 0.20299266 0.17644007 0.54771869 0.13162744 0.14558734 -0.28579194 0.29180579 0.30273851</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">0.224859</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">89 90 93 94 94 94 95 98 98 99 100 100 100</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">101 101 104 103 104 105 104 104 110 110 111 112 114</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">0.010271 0.015150 0.044349 0.013330 0.619599 0.022532 0.025449 0.011214 0.014464 0.030544 0.012872 0.012198 0.039619</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.10134373 0.12308448 0.21059158 0.11545558 -0.78714599 0.15010519 0.15952838 0.10589782 0.12026798 0.17476921 -0.11345343 0.11044444 0.19904578</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">0.225476</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">90 93 93 94 95 98 98 100</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">101 104 105 104 103 104 108 112</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">0.050331 0.672841 0.011829 0.028535 0.016535 0.012894 0.013684 0.054577</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">-0.22434551 -0.82026907 0.10876191 -0.16892245 0.12858725 -0.11355372 0.11697672 0.23361801</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">0.226547</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">93 94 95 95 95 98 98 98 98 99 99 100 100 100 100 100 100 100</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">106 106 106 107 108 107 108 109 112 111 112 106 109 111 112 113 114 115</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">0.046378 0.012878 0.020458 0.012632 0.049182 0.039837 0.032329 0.018706 0.054075 0.010430 0.025941 0.010533 0.018947 0.020985 0.046581 0.317606 0.025675 0.100020</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.21535604 -0.11348006 -0.14303038 0.11239052 0.22177077 0.19959169 0.17980386 0.13677140 0.23254038 0.10212580 0.16106323 0.10263049 -0.13764975 -0.14486212 0.21582735 -0.56356504 -0.16023526 0.31625975</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">57</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.226838</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">92 92 93 94 95 95 98 98 99 99 100 100 100</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">101 102 104 105 105 106 108 115 110 115 112 113 114</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">0.014262 0.012076 0.043847 0.015328 0.021123 0.011705 0.123492 0.023986 0.233758 0.010237 0.315009 0.025452 0.013463</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.11942290 -0.10989139 0.20939663 -0.12380459 -0.14533865 0.10818768 0.35141440 0.15487488 -0.48348524 0.10117728 0.56125707 0.15953695 -0.11603110</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">0.227462</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="7">92 92 92 92 99 100 100</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">101 102 103 104 110 112 114</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">0.442124 0.278358 0.048071 0.072149 0.026284 0.012879 0.016122</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="7">-0.66492405 -0.52759653 0.21925022 -0.26860507 0.16212464 -0.11348743 -0.12697161</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">0.228205</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">92 92 96 96 97 97 97 98 98 98 99 99 99 99 100 100</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">101 102 106 108 106 107 112 107 108 110 109 110 111 112 113 114</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">0.024887 0.014890 0.013225 0.021534 0.079443 0.068894 0.012196 0.016610 0.012801 0.018778 0.011706 0.092105 0.160213 0.015968 0.031158 0.240687</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.15775515 -0.12202344 -0.11500109 -0.14674564 0.28185632 0.26247748 -0.11043522 -0.12888165 -0.11314368 0.13703326 -0.10819423 -0.30348887 0.40026678 -0.12636641 -0.17651624 0.49059892</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">0.228390</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">91 95 96 96 96 97 97 97 97 97 98 98 99 100 100</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">101 106 106 107 108 106 107 108 112 114 110 115 110 113 114</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">0.010664 0.014863 0.021954 0.035487 0.055299 0.190907 0.210669 0.015272 0.020983 0.012771 0.016864 0.010293 0.045566 0.058674 0.129574</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.10326455 0.12191553 -0.14816735 -0.18838026 -0.23515667 0.43692874 0.45898733 0.12358032 -0.14485674 0.11301020 -0.12986228 0.10145542 0.21346211 0.24222715 -0.35996451</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">0.228819</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">89 91 91 91 91 96 97 97 98 99 99 99 100 100 100 100</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">101 101 102 103 104 107 106 107 111 111 112 113 114 115 116 117</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">0.011370 0.274422 0.138490 0.033229 0.019649 0.018230 0.026889 0.012371 0.012041 0.186273 0.023966 0.010745 0.010466 0.011227 0.020107 0.029064</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.10663109 0.52385349 -0.37214224 0.18228927 0.14017347 -0.13501823 0.16397972 0.11122724 0.10973147 -0.43159396 0.15480920 -0.10365589 0.10230207 0.10595764 -0.14179868 -0.17048100</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">0.228934</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">91 91 95 96 96 96 96 96 97 97 97 99 99 100 100 100</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">101 102 106 106 108 110 112 115 106 108 112 111 112 113 114 115</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">0.042978 0.020665 0.014268 0.247202 0.192145 0.012982 0.046316 0.013108 0.043837 0.111870 0.016887 0.050641 0.010025 0.010644 0.019547 0.020113</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.20731092 -0.14375154 0.11944872 -0.49719403 0.43834380 -0.11393988 0.21521194 -0.11449215 -0.20937323 0.33447020 0.12994952 0.22503527 -0.10012367 0.10316874 -0.13981069 0.14181904</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">0.229121</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">91 91 91 91 95 96 96 96 96 97 99 99 99 100 100 100 100</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">101 102 103 104 106 106 107 108 112 108 111 112 113 111 113 114 115</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">0.110528 0.051928 0.016208 0.010115 0.050327 0.090708 0.020334 0.029239 0.031678 0.076992 0.134895 0.018428 0.049083 0.026246 0.024239 0.047544 0.028342</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.33245677 0.22787800 -0.12731132 -0.10057480 -0.22433642 -0.30117851 -0.14259752 0.17099553 0.17798223 0.27747505 -0.36728112 0.13575144 -0.22154789 -0.16200523 -0.15568731 0.21804670 -0.16835203</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">0.229877</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">91 91 91 95 97 98 98 98 98 99 100 100 100 100</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">101 102 103 106 107 109 113 115 116 111 111 115 116 117</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">0.089488 0.037965 0.015266 0.074346 0.022921 0.026225 0.019015 0.041961 0.013493 0.017289 0.015980 0.284144 0.074145 0.044514</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.29914587 0.19484658 -0.12355678 0.27266518 0.15139744 -0.16193993 0.13789321 -0.20484360 0.11616059 -0.13148835 0.12641091 0.53305177 -0.27229588 -0.21098238</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">0.230091</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">96 97 98 98 98 98 99 99 99 99 100 100 100 100 100 100 100</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">107 107 109 110 115 116 112 114 115 117 111 113 114 115 116 117 118</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">0.029349 0.026122 0.015978 0.010795 0.014107 0.021008 0.054222 0.014354 0.016946 0.012522 0.011824 0.022783 0.024369 0.126758 0.114946 0.252893 0.025381</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.17131422 0.16162287 0.12640428 -0.10389752 -0.11877307 -0.14494097 -0.23285546 0.11980920 -0.13017531 -0.11190001 0.10874026 -0.15094188 -0.15610567 -0.35603073 -0.33903733 -0.50288491 -0.15931562</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">0.230908</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">95 95 96 96 96 97 97 97 97 97 98 99 100 100</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">105 106 107 108 111 106 107 108 109 112 108 113 111 116</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">0.011416 0.038083 0.092667 0.031382 0.010631 0.031891 0.426826 0.126145 0.010616 0.037059 0.012157 0.015550 0.010425 0.026362</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.10684397 -0.19514831 0.30441325 0.17714901 -0.10310684 -0.17858057 0.65331950 -0.35516919 0.10303270 0.19250657 0.11026028 -0.12469973 -0.10210509 0.16236337</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">0.231310</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">95 95 96 96 96 96 96 97 97 97 98 98 99 100 100</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">105 106 106 107 108 110 112 108 111 112 108 109 113 111 115</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">0.011000 0.022428 0.012172 0.541310 0.060961 0.016114 0.011670 0.071724 0.016094 0.020997 0.011524 0.016948 0.049598 0.010329 0.010018</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.10488039 0.14976015 -0.11032814 0.73573794 -0.24690348 0.12694130 0.10802817 0.26781356 -0.12686260 -0.14490308 -0.10734757 0.13018541 -0.22270707 -0.10163362 0.10008844</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">0.231466</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">93 94 95 95 96 97 98 98 98 98 99 99 99 99 99 100 100 100 100 100 100</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">106 106 106 108 107 107 107 108 109 113 109 111 113 115 116 111 113 114 115 116 117</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">0.030194 0.039980 0.010530 0.028205 0.017605 0.027228 0.024626 0.045052 0.034524 0.013984 0.012055 0.033418 0.041090 0.022227 0.015236 0.020765 0.295700 0.022303 0.029276 0.043581 0.041692</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.17376387 -0.19995090 -0.10261745 0.16794490 -0.13268319 -0.16500826 0.15692611 0.21225512 0.18580567 0.11825416 0.10979482 0.18280693 -0.20270622 -0.14908755 -0.12343378 -0.14410066 0.54378261 0.14934024 0.17110324 -0.20876173 -0.20418733</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">0.232153</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">93 93 94 94 94 95 95 96 96 97 98 98 98 98 99 99 100 100 100 100</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">106 108 105 106 108 105 106 107 108 108 107 108 109 110 112 113 111 112 113 115</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">0.025119 0.026259 0.012097 0.023118 0.017894 0.046128 0.363396 0.013961 0.010357 0.013821 0.013982 0.077011 0.019497 0.012652 0.035332 0.035623 0.015775 0.027625 0.011985 0.032267</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.15848985 -0.16204663 -0.10998452 0.15204475 0.13376795 0.21477447 -0.60282367 0.11815602 -0.10177131 0.11756428 0.11824683 0.27750935 -0.13963239 0.11248008 -0.18796841 0.18874080 0.12559894 -0.16620710 0.10947575 0.17963038</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">0.232287</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">98 99 99 99 100 100 100 100</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">109 111 112 114 109 111 116 117</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">0.013710 0.020104 0.020706 0.025155 0.015344 0.011862 0.347289 0.380182</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">-0.11708816 0.14178959 0.14389564 -0.15860209 0.12386934 0.10891310 0.58931203 -0.61658898</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">0.232691</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">93 94 95 95 95 96 97 98 99 99</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">106 105 105 106 108 107 108 109 110 113</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">0.028736 0.083822 0.439144 0.024309 0.013988 0.010925 0.010385 0.115671 0.010974 0.128146</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">-0.16951763 -0.28952043 0.66267966 0.15591295 -0.11826895 -0.10452092 -0.10190445 0.34010451 -0.10475620 -0.35797460</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">0.232877</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">93 94 94 95 95 95 96 97 98 98 98 99 99 99 100</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">106 105 106 105 107 108 107 108 109 110 117 112 113 116 114</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">0.074828 0.025076 0.025952 0.269247 0.016588 0.047875 0.051806 0.011296 0.119194 0.016178 0.010381 0.035602 0.061151 0.018464 0.063327</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.27354766 -0.15835286 -0.16109590 0.51889055 0.12879625 0.21880245 0.22761013 0.10628451 -0.34524461 -0.12719363 -0.10188639 0.18868532 0.24728798 -0.13588103 0.25164854</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">0.234412</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">96 96 96 96 96 97 97 97 97 97 97 97 97 97 97 98</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">108 109 112 115 116 108 109 110 111 112 113 114 115 116 117 109</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">0.040890 0.019027 0.043632 0.010287 0.062199 0.170760 0.069069 0.045127 0.013365 0.057578 0.040056 0.029744 0.107196 0.112527 0.020310 0.014631</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.20221327 -0.13793741 -0.20888242 -0.10142405 -0.24939643 0.41323169 0.26281004 0.21243149 0.11560723 0.23995512 -0.20013965 -0.17246522 0.32740874 0.33545073 0.14251361 0.12095922</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">0.234698</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">96 96 96 96 96 96 96 97 97 97 98 98 99 99 99 99</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">106 108 110 112 113 115 116 112 115 116 109 110 112 113 116 120</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">0.014134 0.077292 0.018807 0.029077 0.014898 0.131962 0.027861 0.021689 0.030235 0.031438 0.092417 0.014658 0.129782 0.173992 0.026793 0.010649</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.11888441 -0.27801443 -0.13713830 0.17052019 0.12205849 -0.36326626 0.16691680 0.14727177 -0.17388139 0.17730721 -0.30400185 -0.12107187 -0.36025307 -0.41712315 0.16368641 -0.10319342</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">0.234829</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">96 96 96 96 96 97 97 98 99 99 99 99 100 100 100</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">110 112 113 115 116 113 115 109 111 112 113 115 111 113 116</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">0.012226 0.028202 0.013311 0.063393 0.028848 0.010208 0.032659 0.253911 0.047427 0.026484 0.221304 0.040074 0.016819 0.011860 0.013890</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.11057198 -0.16793303 -0.11537242 0.25177965 -0.16984775 -0.10103520 0.18071850 -0.50389560 0.21777782 0.16273776 -0.47042937 -0.20018464 0.12968964 -0.10890492 -0.11785672</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">0.235156</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">93 94 95 95 96 96 96 96 97 97 97 98 99 99 99 99 100 100 100</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">106 106 107 108 108 112 113 115 112 115 116 114 111 112 114 116 114 116 120</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">0.027761 0.028834 0.017515 0.011984 0.029541 0.022688 0.015095 0.093126 0.023449 0.014596 0.027778 0.016666 0.069779 0.239626 0.017452 0.123078 0.013565 0.032162 0.011654</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.16661638 -0.16980571 0.13234351 0.10947196 0.17187566 -0.15062697 -0.12286009 0.30516540 -0.15313196 0.12081507 -0.16666623 -0.12909510 -0.26415623 -0.48951560 0.13210631 0.35082447 0.11646931 0.17933860 0.10795293</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">0.236340</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 90 93 93 96 96 96 96 96 96 97 97 97 97 98 99 100</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">102 101 104 106 107 109 110 111 114 116 109 110 111 115 110 114 112</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">0.017291 0.189515 0.021284 0.020016 0.025125 0.071687 0.022805 0.043616 0.011891 0.010419 0.157838 0.040295 0.019571 0.023865 0.106042 0.026445 0.012458</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.13149370 -0.43533309 0.14588959 -0.14147916 0.15850915 -0.26774403 -0.15101196 0.20884381 0.10904359 -0.10207148 -0.39728815 -0.20073642 0.13989535 0.15448271 -0.32564151 -0.16261834 0.11161548</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">0.236772</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">90 93 93 94 94 95 95 95 96 96 97 97 97 97 97 98 98 99 100</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">101 105 106 106 109 106 107 109 109 116 109 110 114 115 116 110 111 114 114</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">0.043132 0.025851 0.107247 0.127628 0.050024 0.018591 0.011399 0.050346 0.019445 0.012318 0.058494 0.025103 0.022009 0.018302 0.027868 0.175676 0.014544 0.016399 0.011575</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.20768334 0.16078171 -0.32748540 -0.35724992 0.22366146 -0.13634742 -0.10676781 0.22437957 -0.13944613 0.11098869 0.24185490 0.15843998 0.14835330 -0.13528593 -0.16693634 -0.41913773 -0.12059796 -0.12805771 0.10758570</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">0.236967</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">89 90 93 94 96 96 96 96 96 97 97 97 97 98 99</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">102 101 104 106 108 109 110 111 115 107 109 110 111 110 114</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">0.019668 0.283215 0.036373 0.024322 0.015824 0.128908 0.067527 0.040199 0.010549 0.010372 0.032465 0.020264 0.014960 0.012492 0.099055</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.14024166 0.53217964 -0.19071820 0.15595600 -0.12579166 -0.35903765 -0.25985864 0.20049581 0.10270753 0.10184209 -0.18018078 -0.14235000 0.12231084 0.11176836 -0.31473053</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">0.237284</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">90 93 94 94 94 95 95 97 97 97 97 97 98 99</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">101 105 105 106 109 107 108 109 110 114 115 116 110 114</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">0.019697 0.321559 0.072012 0.086595 0.013264 0.027560 0.011636 0.117185 0.033433 0.011735 0.010591 0.017815 0.020614 0.060657</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.14034486 -0.56706164 0.26835142 0.29426960 -0.11516780 0.16601165 -0.10787255 0.34232279 0.18284624 0.10832728 -0.10291090 -0.13347404 -0.14357413 -0.24628707</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">0.237342</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">90 93 93 93 94 94 95 96 96 96 96 97 97 97 97 97 97 98 99</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">101 104 105 106 105 106 109 109 110 115 116 109 110 111 114 115 116 105 114</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">0.073569 0.020243 0.144528 0.016478 0.067064 0.039383 0.010848 0.153462 0.059377 0.014512 0.011047 0.070525 0.021422 0.011652 0.040624 0.012827 0.039679 0.013904 0.014413</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.27123601 -0.14227837 -0.38016900 -0.12836633 0.25896666 -0.19845094 0.10415484 0.39174208 0.24367400 -0.12046399 -0.10510670 -0.26556569 -0.14636140 -0.10794424 -0.20155406 0.11325484 0.19919571 -0.11791408 -0.12005421</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">0.237523</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">90 93 93 94 94 94 95 96 96 96 98 98 99 99 100</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">101 105 106 105 106 109 109 109 110 111 109 110 112 114 114</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">0.011686 0.131517 0.020632 0.020364 0.141739 0.026478 0.020352 0.074947 0.014928 0.010116 0.020876 0.260516 0.010143 0.027888 0.045560</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.10810209 -0.36265210 -0.14363925 0.14270167 -0.37648213 0.16272119 0.14266092 -0.27376519 -0.12217878 0.10057819 -0.14448538 0.51040761 0.10071404 0.16699596 -0.21344759</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">0.238403</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">90 93 94 94 95 95 95 96 97 98 98 98 98 98 99 99 99 99 99 100 100</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">101 105 105 106 107 109 110 109 109 109 110 111 112 114 111 112 114 115 116 118 119</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">0.031083 0.073946 0.041030 0.031381 0.021247 0.010516 0.012648 0.028342 0.019327 0.016483 0.099133 0.022245 0.011348 0.010348 0.027944 0.025489 0.273271 0.013948 0.020086 0.060413 0.011694</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.17630254 -0.27192991 0.20255764 0.17714788 -0.14576521 -0.10254950 -0.11246193 -0.16835029 -0.13902221 0.12838613 -0.31485333 0.14914635 0.10652895 0.10172564 0.16716569 0.15965242 0.52275323 0.11810229 0.14172375 0.24579110 0.10813731</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">0.239315</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">96 96 96 96 97 97 97 97 97 97 97 97</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">107 109 110 114 107 109 110 111 112 113 114 118</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">0.012810 0.037508 0.063108 0.024299 0.032796 0.179879 0.418825 0.012560 0.019072 0.041519 0.034572 0.010751</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.11317910 0.19366982 -0.25121372 -0.15588181 -0.18109563 -0.42412185 0.64716696 0.11207063 0.13810008 0.20376288 0.18593427 0.10368788</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">0.240635</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">96 96 96 96 96 96 96 96 97 97 97 97 98</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">108 109 110 111 113 114 115 119 109 110 114 115 111</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">0.019821 0.192624 0.329860 0.021515 0.021629 0.040948 0.036325 0.014300 0.036073 0.055298 0.034394 0.020864 0.021671</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.14078663 0.43888960 -0.57433437 -0.14668090 -0.14706744 0.20235594 0.19059060 -0.11958382 0.18992867 -0.23515569 0.18545568 0.14444530 0.14720976</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">0.242088</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">93 93 95 95 95 96 98 98 99 99 99 99 100 100 100</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">105 106 107 108 110 110 111 114 112 114 116 119 118 119 120</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">0.011348 0.010409 0.338094 0.069815 0.022340 0.012931 0.020922 0.045552 0.081608 0.119537 0.020271 0.011949 0.069149 0.013297 0.015997</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.10652519 -0.10202581 0.58145892 -0.26422440 0.14946608 -0.11371562 -0.14464386 -0.21342874 0.28567164 0.34574185 0.14237457 -0.10931342 -0.26296146 -0.11531429 0.12647836</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">0.242758</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 94 94 95 96 98 98 98 98 99 99 99 99 100 100 100 100</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">101 106 107 107 110 111 112 114 117 111 112 117 118 111 118 119 120</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">0.013353 0.018421 0.020579 0.150468 0.011733 0.240100 0.020198 0.010607 0.013784 0.010953 0.021087 0.064571 0.015452 0.012881 0.122070 0.054372 0.024464</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.11555467 -0.13572562 0.14345471 0.38790233 0.10831919 0.49000032 -0.14211843 0.10299153 0.11740332 0.10465488 -0.14521432 0.25410762 -0.12430751 0.11349588 0.34938467 -0.23317860 -0.15640953</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">0.243658</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">95 95 95 98 98 98 98 99 100 100 100 100 100</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">107 108 110 111 112 114 115 114 116 117 118 119 120</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">0.118256 0.053904 0.015210 0.034809 0.050162 0.038740 0.032222 0.028210 0.019593 0.045953 0.157384 0.213175 0.031762</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.34388308 0.23217139 0.12332880 0.18657203 -0.22396842 -0.19682413 -0.17950375 0.16795868 0.13997676 0.21436566 -0.39671707 -0.46170894 -0.17822003</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">0.244296</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">92 92 92 93 95 96 98 98 98 99 99 99 100 100</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">101 102 104 106 107 110 111 112 117 114 116 117 117 120</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">0.046433 0.104116 0.010763 0.057321 0.013405 0.031113 0.072193 0.078652 0.029925 0.032805 0.031491 0.259703 0.012935 0.055612</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.21548233 -0.32267067 0.10374417 -0.23941905 0.11578206 0.17638805 0.26868799 0.28044923 -0.17298751 -0.18112088 0.17745807 -0.50961071 0.11373020 -0.23582148</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">0.244425</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">90 92 92 92 93 98 99 99 99</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">101 101 102 104 106 112 114 116 117</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">0.011977 0.208898 0.462446 0.054351 0.015747 0.018663 0.018106 0.025754 0.063491</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">0.10944029 -0.45705310 0.68003404 -0.23313200 -0.12548507 0.13661374 -0.13455814 0.16048198 -0.25197463</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">0.245058</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="24">90 92 92 93 94 95 95 98 98 98 98 99 99 99 99 99 99 99 100 100 100 100 100 100</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">101 101 102 106 106 107 108 113 114 115 116 112 114 116 117 118 119 120 115 116 117 118 119 120</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">0.011666 0.012719 0.024759 0.014634 0.013914 0.016641 0.038385 0.045529 0.077998 0.013400 0.014191 0.020206 0.040559 0.072038 0.023935 0.012888 0.017411 0.032890 0.012423 0.048835 0.014587 0.020854 0.018947 0.229831</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="24">-0.10801009 0.11277868 -0.15734994 -0.12097151 0.11795867 -0.12899862 0.19592023 0.21337554 -0.27928119 0.11575624 -0.11912796 0.14214862 -0.20139244 0.26839831 0.15470819 -0.11352646 -0.13195242 -0.18135674 -0.11145920 -0.22098575 -0.12077601 0.14440780 -0.13764852 0.47940670</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">0.245625</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">90 90 91 91 91 92</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">101 102 101 102 104 102</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">0.023058 0.024731 0.220374 0.611628 0.070006 0.012398</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.15184760 0.15725940 0.46943969 0.78206675 0.26458561 -0.11134651</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">0.246269</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">90 93 93 94 94 94 95 95 96 96 97 98 99 100 100</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">102 106 107 106 107 109 107 108 109 111 111 111 116 116 119</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">0.014448 0.131048 0.033695 0.066244 0.041759 0.013601 0.020750 0.342691 0.010972 0.021830 0.010856 0.028571 0.025110 0.013580 0.011141</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.12020079 -0.36200544 -0.18356260 0.25737993 0.20434900 0.11662241 0.14404696 0.58539854 -0.10474570 -0.14775068 -0.10419032 -0.16903031 -0.15845998 0.11653239 0.10555134</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">0.246732</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="23">89 90 93 94 94 95 95 96 96 97 97 98 98 99 99 99 99 99 99 100 100 100 100</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">101 102 106 106 107 107 108 109 111 109 111 113 116 112 114 116 117 118 120 115 118 119 120</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">0.024965 0.014803 0.026886 0.010471 0.030069 0.011630 0.010433 0.062863 0.125978 0.012979 0.059822 0.027161 0.027604 0.020783 0.029155 0.167591 0.010907 0.011480 0.011397 0.019008 0.013452 0.015286 0.056351</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="23">0.15800195 0.12166958 -0.16397024 0.10233008 -0.17340453 0.10784274 0.10214431 0.25072524 0.35493362 0.11392488 0.24458553 0.16480520 -0.16614562 -0.14416476 0.17074764 -0.40937835 -0.10443598 0.10714600 0.10675769 0.13787021 0.11598431 -0.12363804 0.23738381</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">0.247102</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">89 90 90 93 95 96 96 97 98 98 99 99 99 99 99 100 100 100</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">101 102 103 106 109 109 111 111 112 113 115 116 117 119 120 118 119 120</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">0.012518 0.011048 0.010315 0.027225 0.021441 0.025845 0.051494 0.022641 0.043754 0.020987 0.146298 0.019257 0.229732 0.013491 0.026651 0.037037 0.045572 0.015449</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.11188181 -0.10510984 0.10156300 0.16499939 0.14642602 -0.16076444 -0.22692264 -0.15047036 -0.20917561 0.14486742 0.38248967 -0.13876795 -0.47930336 0.11615170 0.16325274 0.19245117 -0.21347596 0.12429580</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">0.247408</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">93 94 94 95 95 95 95 98 98 98 99 99 99 100 100 100</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">107 107 108 106 107 108 109 112 113 116 105 115 117 115 116 119</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">0.046475 0.131504 0.105556 0.010174 0.020595 0.020146 0.012218 0.234741 0.062396 0.013273 0.016122 0.016022 0.019218 0.018872 0.028983 0.070457</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.21558167 -0.36263415 0.32489424 0.10086712 0.14351030 0.14193697 -0.11053414 -0.48450106 -0.24979165 0.11520838 0.12697134 0.12657775 -0.13862748 0.13737409 -0.17024376 0.26543667</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">0.247530</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 93 94 94 95 95 96 96 96 97 97 98 98 98 99 99 100</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">101 106 107 108 108 109 109 111 119 109 111 111 112 116 115 116 120</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">0.018881 0.011886 0.185491 0.032092 0.011747 0.011100 0.056299 0.180026 0.010476 0.020893 0.079045 0.032626 0.054755 0.020486 0.025177 0.029112 0.011215</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.13740861 0.10902292 0.43068651 -0.17914252 0.10838232 0.10535777 0.23727403 0.42429498 0.10235182 0.14454478 0.28114946 -0.18062541 -0.23399825 0.14312998 0.15867373 0.17062377 -0.10590033</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">0.247806</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">93 98 98 98 99 99 99 99 99 99 100 100 100</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">106 112 113 117 113 115 117 118 119 120 115 116 118</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">0.013248 0.046265 0.037687 0.020905 0.031262 0.339711 0.075963 0.036011 0.030968 0.020438 0.022001 0.060601 0.075104</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.11510130 0.21509380 -0.19413211 0.14458725 -0.17681088 0.58284713 0.27561449 0.18976528 0.17597595 0.14296214 -0.14832814 -0.24617360 -0.27405056</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">0.248448</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 90 90 93 93 93 94 94 94 95 95 96 98 98 98 99 100</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">101 102 103 103 107 109 106 107 109 108 109 111 110 111 112 116 119</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">0.121597 0.071012 0.023678 0.018574 0.127677 0.010546 0.011267 0.039093 0.032643 0.039339 0.021961 0.020139 0.011356 0.043681 0.115832 0.010462 0.031114</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.34870746 -0.26648043 0.15387529 -0.13628547 -0.35731873 -0.10269408 -0.10614769 -0.19772013 -0.18067312 -0.19833974 -0.14819339 0.14191160 0.10656682 -0.20899935 0.34034028 -0.10228228 -0.17639149</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">0.248833</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">89 90 90 93 93 93 93 94 94 94 94 95 95 98 99 99 100 100</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">101 102 103 106 107 108 109 106 107 108 109 109 110 112 117 118 118 120</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">0.027803 0.018238 0.016556 0.083109 0.055204 0.020027 0.020789 0.058164 0.047500 0.115522 0.100272 0.174929 0.011487 0.030087 0.014197 0.018109 0.014075 0.010246</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.16674143 -0.13504936 0.12867142 0.28828663 0.23495490 -0.14151598 0.14418492 0.24117297 -0.21794534 0.33988542 0.31665746 0.41824496 -0.10717577 0.17345531 0.11915123 0.13456978 -0.11863670 -0.10122233</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">0.249172</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="24">89 90 94 96 96 96 96 96 97 97 97 97 97 97 97 97 97 98 98 98 99 100 100 100</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">101 103 107 109 110 111 112 113 109 110 111 112 113 114 115 116 117 111 113 116 116 115 119 120</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">0.052839 0.013179 0.051352 0.014481 0.014185 0.014919 0.026542 0.016595 0.039345 0.044608 0.030934 0.082000 0.069956 0.014549 0.010738 0.010438 0.022510 0.047023 0.070790 0.018146 0.022958 0.030516 0.013108 0.049648</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="24">-0.22986653 -0.11480170 0.22660925 -0.12033610 -0.11909879 0.12214295 0.16291732 -0.12882297 0.19835612 0.21120593 -0.17588138 -0.28635668 0.26449254 -0.12062061 0.10362373 0.10216801 0.15003168 0.21684761 -0.26606441 -0.13470819 -0.15151974 0.17468937 0.11448907 0.22281928</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">0.249592</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 90 90 93 93 94 95 95 96 97 97 98 99 100 100 100 100</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">101 102 103 106 107 107 107 108 113 111 113 111 116 115 118 119 120</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">0.019290 0.051784 0.070751 0.010682 0.133214 0.046798 0.016761 0.042734 0.011718 0.012654 0.026088 0.137735 0.022127 0.016904 0.087076 0.074725 0.052869</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.13888953 0.22756206 -0.26599082 -0.10335440 0.36498474 -0.21632863 0.12946533 0.20672205 -0.10825113 -0.11249079 0.16151891 -0.37112665 0.14874992 -0.13001596 0.29508569 -0.27335896 -0.22993169</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">0.249920</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">89 90 90 93 93 93 93 94 94 95 96 97 97 97 100 100</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">101 102 103 106 107 108 109 106 109 109 113 111 112 113 115 118</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">0.064832 0.013274 0.015506 0.034654 0.274907 0.081606 0.014443 0.036634 0.070137 0.068385 0.012684 0.014379 0.018786 0.021463 0.010123 0.010926</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.25462205 -0.11521158 0.12452216 -0.18615513 0.52431576 -0.28566814 -0.12018108 -0.19140032 -0.26483335 -0.26150582 0.11262151 0.11991145 0.13706196 -0.14650228 0.10061194 -0.10452746</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">0.250218</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">89 90 90 92 92 93 93 94 94 97 98 98 98 99 100 100</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">101 102 103 103 104 107 108 107 108 113 111 112 113 118 118 119</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">0.218214 0.133401 0.131620 0.020665 0.017679 0.013464 0.044848 0.012117 0.042979 0.013332 0.024276 0.010791 0.030229 0.019175 0.042123 0.029298</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.46713399 -0.36524129 0.36279538 0.14375360 0.13296293 0.11603428 -0.21177352 0.11007833 0.20731484 0.11546536 -0.15580915 0.10387761 -0.17386512 -0.13847236 0.20524008 -0.17116606</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">0.250529</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">89 90 90 93 93 94 94 94 95 96 97 97 98 98 98 98 98 98 100 100</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">101 102 103 107 108 107 108 109 106 113 109 113 111 112 113 114 116 117 118 120</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">0.010515 0.042523 0.038520 0.030446 0.016277 0.059284 0.079143 0.020915 0.019208 0.055490 0.020562 0.182321 0.033477 0.012010 0.018738 0.058399 0.015218 0.011195 0.033596 0.014006</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.10254249 0.20621140 -0.19626594 -0.17448689 -0.12758278 0.24348231 0.28132305 0.14461868 0.13859173 0.23556227 -0.14339505 -0.42699015 -0.18296708 0.10959099 -0.13688546 -0.24165902 -0.12336029 -0.10580491 0.18329336 -0.11834867</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">0.250623</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">90 94 96 96 96 96 96 96 97 97 97 97 97 97 97 98 98 99</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">102 109 108 110 111 112 113 116 108 110 111 112 113 116 117 113 114 118</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">0.015594 0.015772 0.013862 0.026720 0.011015 0.031359 0.034631 0.011336 0.021040 0.045120 0.034049 0.176960 0.141656 0.047006 0.032592 0.081557 0.033551 0.025424</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.12487479 -0.12558521 0.11773897 -0.16346210 0.10495396 0.17708393 0.18609379 -0.10647096 -0.14505100 0.21241361 -0.18452316 -0.42066563 -0.37637155 0.21680780 0.18053301 0.28558144 0.18316803 0.15944896</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">0.251253</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">94 94 94 95 95 98 98 99 99 99 99 100 100</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">106 107 108 109 110 114 117 112 115 117 118 119 120</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">0.015927 0.036447 0.161818 0.031605 0.019867 0.068290 0.125330 0.011882 0.067054 0.032441 0.134462 0.023728 0.056929</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">0.12620412 -0.19091074 -0.40226564 0.17777677 0.14095167 -0.26132332 -0.35401958 -0.10900626 0.25894808 0.18011444 -0.36669007 0.15404002 -0.23859870</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">0.251703</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">94 94 94 94 95 96 96 96 97 97 98 98 99 99 99 100 100 100 100</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">106 107 108 109 110 112 114 116 113 114 113 114 118 119 120 115 118 119 120</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">0.016071 0.027973 0.076699 0.024618 0.027045 0.015887 0.020546 0.011886 0.042630 0.024267 0.160811 0.106426 0.031060 0.029990 0.010120 0.012735 0.010012 0.090732 0.028135</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.12677042 -0.16725100 -0.27694655 0.15690145 -0.16445398 -0.12604488 0.14333960 0.10902109 -0.20647076 0.15577986 -0.40101281 0.32623008 -0.17623841 0.17317544 -0.10059642 0.11284789 -0.10006179 -0.30121713 0.16773600</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">0.251959</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">90 93 93 93 94 95 96 96 96 96 96 96 96 96 97 97 97 99 99</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">102 107 108 109 108 111 108 111 112 113 114 116 117 120 112 114 117 115 119</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">0.014842 0.012875 0.076408 0.015535 0.058136 0.016941 0.017880 0.011443 0.143953 0.044484 0.110154 0.032840 0.045028 0.011684 0.030144 0.063056 0.011291 0.025198 0.010027</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.12182813 -0.11346691 -0.27642022 0.12464053 -0.24111395 -0.13015922 -0.13371591 0.10697035 0.37941110 0.21091163 -0.33189464 -0.18121722 -0.21219735 -0.10809387 0.17362074 -0.25110915 -0.10625838 -0.15873887 0.10013570</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">0.252197</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">93 93 94 94 94 95 96 96 96 97 98 98 99 99 100 100</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">107 108 108 109 111 106 111 112 113 112 116 117 118 119 120 121</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">0.010351 0.207600 0.047401 0.018356 0.014256 0.017876 0.011829 0.014354 0.013630 0.010556 0.015906 0.038879 0.126720 0.170119 0.028855 0.010118</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.10174216 0.45563135 0.21771834 -0.13548430 0.11939812 -0.13369978 0.10876046 0.11980642 0.11674815 0.10274375 0.12611807 -0.19717700 -0.35597761 0.41245544 0.16986713 0.10058923</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">0.252442</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">89 90 92 92 93 96 96 96 96 96 96 97 97 97 98 99</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">101 102 103 104 108 110 112 114 115 117 119 110 112 114 114 118</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">0.082845 0.090365 0.131659 0.102227 0.022605 0.058505 0.124727 0.050978 0.017591 0.017472 0.013426 0.020530 0.036291 0.012874 0.014762 0.026250</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.28782749 -0.30060767 -0.36284794 -0.31972920 0.15034906 0.24187837 0.35316665 0.22578388 0.13263103 -0.13218275 -0.11587275 0.14328460 0.19050168 0.11346405 -0.12150085 0.16201708</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">0.252682</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">89 92 92 92 92 95 96 96 96 96 97 97 99</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">101 101 102 103 104 110 110 112 114 119 110 114 118</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">0.016534 0.011068 0.012623 0.278481 0.219934 0.015431 0.050089 0.029608 0.104455 0.012362 0.012252 0.041384 0.038389</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.12858529 -0.10520602 0.11235021 0.52771265 0.46897142 -0.12422319 0.22380497 0.17206921 0.32319463 -0.11118315 0.11068947 0.20343032 0.19593059</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">0.252793</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">90 92 92 93 93 95 96 96 97 98 98 98 98 99 99 99 100 100 100 100</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">103 103 104 107 108 115 112 114 114 113 114 115 116 115 119 120 115 119 120 121</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">0.016471 0.021237 0.017083 0.026328 0.062342 0.020807 0.016493 0.028185 0.011564 0.016009 0.033320 0.032279 0.048507 0.052233 0.225903 0.033422 0.026081 0.035792 0.022105 0.018370</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">0.12833775 -0.14572812 -0.13070034 -0.16225923 -0.24968319 -0.14424589 -0.12842519 0.16788491 0.10753630 0.12652645 -0.18253671 -0.17966497 0.22024271 -0.22854490 0.47529239 0.18281664 -0.16149516 0.18918668 0.14867600 0.13553782</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">0.253173</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 93 93 94 94 95 95 95 98 98 98 98 98 99 99 100 100</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">102 108 109 108 109 106 109 110 111 113 114 116 117 115 118 118 120</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">0.016846 0.045216 0.012514 0.017806 0.047338 0.013652 0.105513 0.173970 0.015907 0.112587 0.032763 0.012790 0.044014 0.023666 0.085915 0.036671 0.029092</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.12979170 0.21264082 -0.11186447 -0.13343888 -0.21757345 -0.11683995 0.32482777 0.41709766 0.12612116 -0.33553916 -0.18100535 -0.11309191 0.20979609 -0.15383653 0.29311204 0.19149548 -0.17056394</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">0.253459</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">89 90 93 93 93 93 94 95 95 95 96 96 96 97 98 98 99 99</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">103 103 107 108 109 110 109 109 110 114 110 112 114 114 112 114 115 118</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">0.010300 0.018590 0.010617 0.100584 0.027223 0.020656 0.026496 0.044018 0.150967 0.012014 0.027378 0.040808 0.010500 0.035564 0.014769 0.180513 0.013253 0.015981</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.10148781 -0.13634421 -0.10304037 -0.31715047 -0.16499285 -0.14372085 -0.16277687 0.20980556 0.38854498 0.10960936 0.16546164 0.20201107 0.10246825 0.18858475 0.12152587 0.42486769 0.11512054 -0.12641780</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">0.254328</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">89 90 96 96 96 96 96 97 97 97 97 97 97 97 97 97 98 99</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">102 103 111 112 114 115 117 110 111 112 113 114 115 116 117 118 117 119</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">0.051254 0.016763 0.067074 0.014384 0.122080 0.013555 0.015523 0.057818 0.121822 0.075606 0.013272 0.106311 0.012137 0.022167 0.026543 0.028975 0.010724 0.016736</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.22639443 -0.12947372 -0.25898635 0.11993475 -0.34939904 -0.11642622 -0.12458965 -0.24045433 0.34902942 -0.27496482 0.11520263 0.32605425 0.11016888 0.14888681 0.16291976 0.17022022 -0.10355605 0.12936859</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">0.254475</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">89 90 90 91 91 91 92 92 93 94 98 98 98 100 100</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">101 102 103 102 103 104 103 104 110 109 114 115 117 119 120</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">0.010313 0.119190 0.123472 0.021604 0.126686 0.199661 0.020445 0.019161 0.010064 0.018305 0.013758 0.031951 0.039791 0.023036 0.019597</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.10155398 -0.34523902 -0.35138641 0.14698223 0.35592961 -0.44683462 0.14298759 0.13842330 -0.10032174 0.13529581 -0.11729319 -0.17874955 0.19947673 0.15177501 0.13998750</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">0.254608</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">89 90 91 91 93 93 94 94 95 95 95 96 96 97 98 98 98 99 99 100 100</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">101 103 103 104 107 110 109 110 109 111 112 112 115 111 114 115 117 115 118 119 120</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">0.011881 0.017921 0.068880 0.120590 0.015514 0.023630 0.047539 0.012608 0.016621 0.023723 0.017176 0.031779 0.010140 0.032189 0.018667 0.112269 0.090077 0.010477 0.034776 0.030137 0.011105</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.10900216 -0.13386908 0.26244918 -0.34726137 -0.12455477 0.15372030 -0.21803424 -0.11228350 0.12892431 -0.15402309 -0.13105726 -0.17826798 -0.10069853 -0.17941268 0.13662737 0.33506623 -0.30012775 -0.10235485 0.18648436 -0.17359877 -0.10538081</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">0.254795</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="25">89 89 90 93 93 94 94 95 95 96 97 97 98 98 98 98 98 98 99 99 99 99 100 100 100</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">102 103 101 107 110 105 110 110 114 111 111 112 112 113 115 116 117 118 115 118 119 120 119 120 123</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">0.162862 0.017103 0.023780 0.017054 0.031895 0.010130 0.012431 0.012129 0.027242 0.015606 0.025679 0.011061 0.010190 0.072795 0.012185 0.098688 0.035545 0.019697 0.023149 0.031932 0.050510 0.052917 0.021571 0.020320 0.017942</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="25">-0.40356215 0.13077839 0.15420672 -0.13059189 0.17859119 0.10064739 -0.11149248 -0.11013253 -0.16505061 0.12492233 -0.16024617 0.10517139 -0.10094734 0.26980612 -0.11038487 -0.31414676 0.18853487 0.14034572 0.15214782 -0.17869417 0.22474500 -0.23003645 0.14687046 -0.14254872 -0.13394948</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">0.255090</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">89 90 90 91 91 91 96 96 96 97 97 97 98 98</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">102 102 103 101 103 104 111 112 114 111 112 117 115 116</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">0.038632 0.056309 0.214464 0.014984 0.074243 0.241992 0.012538 0.037313 0.010980 0.063675 0.012006 0.012164 0.014496 0.019544</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.19655067 0.23729462 0.46310215 0.12240940 0.27247642 -0.49192725 -0.11197260 0.19316703 0.10478667 0.25233829 -0.10957127 -0.11029052 -0.12039985 -0.13980113</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">0.255351</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">89 90 90 91 91 93 93 96 96 97 97 97 97 97 97 98 99 99</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">102 102 103 103 104 109 110 111 117 111 112 114 115 117 118 114 119 120</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">0.043436 0.050482 0.060261 0.011312 0.051817 0.010760 0.014778 0.072410 0.011710 0.168823 0.060721 0.055514 0.013918 0.098372 0.015657 0.013320 0.012827 0.025163</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.20841224 0.22468129 0.24548044 0.10635879 -0.22763290 -0.10373282 -0.12156404 0.26909032 -0.10821365 -0.41088037 0.24641554 0.23561429 0.11797409 0.31364317 0.12512799 -0.11541192 -0.11325531 0.15862947</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">0.255472</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="26">89 89 90 93 93 94 95 95 95 95 96 96 97 97 97 97 97 98 98 98 99 99 99 100 100 100</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="26">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="26">102 103 103 109 110 109 109 111 114 116 114 117 110 112 114 117 118 113 114 115 115 119 120 116 118 120</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="26">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="26">0.097602 0.014673 0.012010 0.019236 0.024750 0.021325 0.011216 0.013755 0.014396 0.013072 0.024820 0.021098 0.010581 0.011232 0.068606 0.052597 0.013097 0.011924 0.011818 0.181159 0.029822 0.025550 0.042161 0.018744 0.011768 0.012397</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="26">0.31241336 -0.12113257 -0.10958840 0.13869472 0.15732171 -0.14603201 0.10590663 -0.11728337 -0.11998430 0.11433179 -0.15754476 -0.14525008 -0.10286422 0.10598234 0.26192794 0.22933949 0.11444409 -0.10919621 0.10871148 -0.42562787 0.17269123 -0.15984413 -0.20533063 0.13690818 0.10848145 0.11134203</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">0.255900</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">89 90 93 93 94 95 95 97 97 98 98 98 98 99 99 99 100 100 100 100 100</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">102 101 109 110 110 111 115 114 117 113 115 116 119 116 119 121 115 118 119 120 122</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">0.236433 0.017900 0.017364 0.023100 0.012163 0.015072 0.017478 0.010278 0.015427 0.010303 0.012077 0.132720 0.010051 0.026010 0.119943 0.015570 0.018160 0.013135 0.012796 0.033818 0.014781</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.48624350 -0.13379139 -0.13177327 -0.15198764 0.11028655 0.12276937 0.13220403 0.10138275 0.12420500 0.10150548 0.10989636 -0.36430797 -0.10025607 0.16127732 0.34632796 -0.12477798 0.13475806 -0.11460810 0.11312052 -0.18389702 0.12157822</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">0.256225</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">89 93 94 95 95 95 95 95 96 97 98 98 98 98 99 99 99 99 100</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">102 110 109 109 110 111 112 116 112 117 114 115 117 118 116 117 118 119 120</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">0.058612 0.016407 0.043076 0.024312 0.028520 0.012489 0.017212 0.011818 0.012267 0.028897 0.018957 0.069579 0.176689 0.020189 0.014768 0.028048 0.113496 0.035558 0.034401</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">-0.24209893 -0.12809041 0.20754759 -0.15592285 0.16887877 0.11175269 0.13119609 0.10870987 -0.11075711 -0.16999212 0.13768463 -0.26377833 -0.42034449 -0.14208694 0.12152518 0.16747585 0.33689235 0.18856756 0.18547433</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">0.256888</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">89 89 90 90 93 93 93 94 94 94 95 95 95 98 99 99 99 99 100</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">102 103 103 105 105 108 109 105 107 109 105 109 110 115 107 108 110 116 121</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">0.020427 0.036061 0.024594 0.010627 0.078736 0.033066 0.012958 0.235641 0.022327 0.019295 0.023079 0.052722 0.060609 0.012423 0.033736 0.011076 0.015711 0.010251 0.018740</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">-0.14292143 -0.18989803 -0.15682525 -0.10308839 -0.28059907 -0.18184186 -0.11383437 -0.48542840 -0.14942358 -0.13890609 -0.15191613 0.22961209 -0.24618855 -0.11146004 -0.18367296 0.10524364 0.12534298 0.10124593 -0.13689376</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">0.257011</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">89 89 90 93 93 94 94 94 95 95 95 97 97 97 97 98 98 98 100</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">102 103 104 108 109 105 109 110 109 110 113 111 112 116 117 113 114 115 121</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">0.010273 0.032413 0.014538 0.014446 0.093198 0.031656 0.037740 0.028995 0.084301 0.152472 0.018064 0.028118 0.012011 0.026143 0.139734 0.016847 0.011060 0.011366 0.011751</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.10135738 0.18003675 -0.12057462 -0.12018999 -0.30528411 0.17792208 -0.19426889 0.17027868 0.29034567 -0.39047636 -0.13440349 -0.16768305 -0.10959383 0.16168849 -0.37381062 -0.12979507 -0.10516504 -0.10661205 0.10840106</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">0.257714</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">93 94 94 95 95 96 96 96 96 97 97 97 97 97 97 98 99</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">109 105 109 109 110 111 114 121 122 111 114 115 116 117 121 117 118</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">0.028824 0.030101 0.011854 0.025678 0.026201 0.039393 0.018524 0.014866 0.012767 0.053282 0.083846 0.011241 0.077048 0.289543 0.010205 0.043928 0.019551</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.16977554 -0.17349614 0.10887424 -0.16024306 0.16186578 0.19847592 -0.13610237 -0.12192779 0.11299072 -0.23082980 0.28956121 0.10602421 0.27757445 -0.53809154 0.10101838 0.20958898 -0.13982631</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">0.257991</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">96 96 96 96 97 97 97 97 97 99 99</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">109 112 116 117 111 120 121 122 124 116 120</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">0.011305 0.034737 0.089003 0.541671 0.019899 0.012296 0.022514 0.019144 0.014426 0.011476 0.030541</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.10632366 0.18637921 -0.29833356 0.73598302 -0.14106258 -0.11088647 0.15004806 -0.13836116 0.12010664 0.10712686 0.17476119</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">0.258512</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">89 90 93 94 96 96 96 98 99 99 99 99 100 100</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">103 104 110 110 114 116 117 117 116 119 120 122 121 122</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">0.145446 0.020691 0.042983 0.017952 0.011304 0.012010 0.023998 0.016229 0.078502 0.035726 0.251792 0.010483 0.117072 0.039891</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.38137373 0.14384332 -0.20732302 0.13398465 -0.10631798 -0.10959114 0.15491157 0.12739259 -0.28018124 0.18901411 -0.50178886 0.10238670 0.34215818 -0.19972673</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">0.259133</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">89 89 90 93 93 93 93 94 94 94 95 95 95 97 98 99 99 99 100</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">102 103 104 105 109 110 111 105 107 109 110 111 112 117 119 107 116 120 121</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">0.045658 0.280700 0.045883 0.015623 0.049114 0.015420 0.012383 0.058539 0.012962 0.030284 0.016312 0.013529 0.012718 0.010527 0.011760 0.010652 0.018711 0.064444 0.039530</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.21367849 0.52981152 -0.21420217 -0.12499353 -0.22161648 0.12417769 0.11127992 -0.24194777 -0.11384870 0.17402433 0.12771770 0.11631599 -0.11277622 0.10260035 0.10844173 -0.10320729 -0.13678684 -0.25385848 0.19882032</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">0.260275</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">89 90 93 93 94 94 95 95 96 97 98 98 99 99 100</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">103 104 109 110 109 110 111 114 113 113 116 119 119 120 121</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">0.135542 0.013636 0.029925 0.018098 0.010179 0.011518 0.011509 0.015470 0.048360 0.018305 0.059642 0.033800 0.034928 0.103341 0.308727</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.36815998 0.11677344 0.17298903 -0.13452828 -0.10088979 0.10732145 -0.10728045 0.12437678 -0.21990956 -0.13529566 0.24421738 -0.18384759 0.18688946 -0.32146619 -0.55563198</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">0.260540</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">96 96 96 96 96 96 97 97 99 100</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">111 112 113 114 115 118 113 114 120 121</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">0.014412 0.023376 0.470334 0.054850 0.033188 0.012760 0.160995 0.013979 0.011732 0.071083</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">-0.12004960 -0.15289333 0.68580882 0.23420017 0.18217464 -0.11295865 0.40124169 0.11823256 -0.10831484 -0.26661468</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">0.261048</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">89 90 93 93 93 94 94 95 95 95 96 98 98 98 100 100</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">103 104 109 110 111 109 110 111 112 115 113 117 118 120 121 122</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">0.147013 0.068413 0.142117 0.024439 0.010706 0.037642 0.010498 0.012131 0.017460 0.012024 0.025980 0.019813 0.031783 0.010210 0.202377 0.046355</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.38342291 0.26155909 0.37698343 -0.15632901 -0.10347204 -0.19401628 0.10245931 -0.11014188 0.13213768 0.10965569 0.16118277 0.14075883 -0.17827773 -0.10104682 0.44986354 0.21530272</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">0.261631</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">89 89 90 91 93 98 99 100</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">103 104 104 104 109 116 120 122</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">0.019616 0.011192 0.664931 0.014058 0.050735 0.017228 0.011913 0.044897</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">-0.14005872 -0.10579317 -0.81543320 0.11856643 0.22524480 0.13125417 -0.10914546 0.21188874</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">0.262212</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">90 93 98 98 98 98 99 99 100 100</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">104 109 116 117 119 120 120 122 122 123</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">0.027974 0.065691 0.046008 0.012619 0.018112 0.010646 0.026928 0.011699 0.597976 0.011591</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">-0.16725483 0.25630307 -0.21449574 0.11233521 -0.13458015 0.10317997 0.16409788 0.10816335 -0.77328931 0.10765930</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">0.263430</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">91 94 95 98 99 99</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">105 110 113 119 121 122</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">0.412044 0.071698 0.024576 0.040929 0.242323 0.028972</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.64190649 0.26776485 0.15676839 0.20231031 0.49226326 0.17021248</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">0.263727</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">91 93 93 94 94 94 94 94 95 95 95 98 98 99 100</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">105 109 111 107 108 109 111 112 109 111 112 118 120 121 123</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">0.112059 0.036730 0.051459 0.011144 0.027112 0.034147 0.079193 0.010790 0.011132 0.265043 0.083420 0.010925 0.023742 0.058381 0.011726</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.33475276 -0.19165066 -0.22684524 0.10556627 0.16465805 0.18479020 -0.28141173 0.10387672 -0.10550606 -0.51482311 0.28882597 0.10452110 -0.15408301 0.24162207 -0.10828579</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">0.263843</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">91 93 94 95 95 98 99 99 100</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">105 109 109 111 113 119 121 122 123</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">0.329456 0.020611 0.023103 0.071880 0.031652 0.047888 0.218684 0.031810 0.016428</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">0.57398261 -0.14356547 0.15199537 -0.26810401 -0.17790883 -0.21883213 -0.46763609 -0.17835288 -0.12817298</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">0.264758</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">93 93 93 94 94 94 95 95 95 98 98 99 100</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">107 108 110 110 111 112 111 112 114 118 120 122 123</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">0.011527 0.029948 0.037391 0.020896 0.149289 0.021547 0.042129 0.095232 0.056052 0.209160 0.015632 0.065540 0.071168</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.10736239 -0.17305420 -0.19336760 0.14455379 0.38637878 -0.14678991 0.20525331 0.30859691 -0.23675273 0.45734018 -0.12502858 -0.25600846 -0.26677355</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">0.265016</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">89 91 93 93 94 94 95 95 97 97 98 98 98 98 99 100 100 100</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">104 105 109 110 110 111 112 117 115 116 115 117 118 120 121 122 123 126</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">0.063298 0.012115 0.029523 0.029477 0.025068 0.041282 0.275638 0.015969 0.010990 0.011702 0.039639 0.010078 0.015359 0.096755 0.031120 0.024435 0.024853 0.015409</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.25159055 0.11006936 0.17182200 0.17168886 -0.15832962 -0.20317966 0.52501198 -0.12636905 -0.10483221 0.10817442 0.19909443 -0.10038851 0.12393275 0.31105448 -0.17640965 0.15631576 0.15764847 0.12413312</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">0.265539</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="22">91 93 93 93 93 94 94 95 95 95 95 95 97 98 98 98 98 98 99 99 100 100</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">105 108 109 110 112 110 111 110 111 112 114 115 115 116 117 118 119 120 120 121 123 126</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">0.012987 0.018760 0.016277 0.032861 0.018333 0.154220 0.029856 0.018181 0.015667 0.093033 0.037496 0.022044 0.013385 0.043820 0.031319 0.083662 0.042672 0.042968 0.010690 0.039595 0.012544 0.024433</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="22">-0.11396243 0.13696769 0.12758180 -0.18127700 0.13540003 0.39270843 -0.17278794 0.13483829 -0.12516862 -0.30501341 0.19363796 -0.14847305 -0.11569557 -0.20933130 -0.17697040 0.28924331 0.20657277 0.20728798 0.10339465 -0.19898436 -0.11200126 0.15630966</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">0.265638</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">89 90 90 93 94 98</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">104 103 104 109 110 120</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">0.722572 0.021759 0.017614 0.010360 0.011011 0.028024</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">-0.85004260 -0.14750934 0.13271887 0.10178198 -0.10493336 0.16740343</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">0.266304</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">91 92 93 93 94 94 95 95 95 95 96 96 97 97 97 97 98 99 100</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">105 106 109 110 110 111 110 111 112 114 115 116 112 115 116 118 118 122 123</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">0.013664 0.011951 0.039084 0.165746 0.220605 0.011134 0.019185 0.021569 0.019537 0.010500 0.027228 0.012036 0.014263 0.085440 0.047735 0.012684 0.016125 0.034447 0.010164</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.11689148 0.10931864 -0.19769701 -0.40711922 -0.46968641 0.10551986 -0.13851013 -0.14686526 -0.13977474 0.10246964 0.16500936 -0.10970746 0.11942642 -0.29230047 0.21848444 -0.11262293 0.12698597 0.18559895 -0.10081759</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">0.266513</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">89 92 93 94 94 95 96 96 97 97 97 97 97 97 98 98 99 100</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">104 106 110 110 111 114 115 116 112 113 115 116 117 118 118 119 122 123</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">0.011301 0.014523 0.109058 0.096815 0.031764 0.010649 0.055646 0.029880 0.024820 0.020108 0.160674 0.073956 0.017762 0.021937 0.017023 0.017560 0.013617 0.068134</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.10630439 0.12051133 0.33023898 0.31115055 0.17822528 -0.10319562 0.23589391 -0.17285843 0.15754369 0.14180258 -0.40084175 0.27194887 0.13327461 -0.14811261 -0.13047333 -0.13251394 -0.11669403 0.26102513</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">0.266637</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">94 94 94 94 95 95 95 95 98 98 98 99 99 100 100 100</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">109 110 111 112 111 113 114 117 118 119 120 121 122 121 122 123</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">0.014699 0.023368 0.134529 0.010192 0.019025 0.140142 0.013692 0.051946 0.031216 0.038572 0.038009 0.030749 0.149515 0.020211 0.029020 0.022312</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.12124094 -0.15286697 -0.36678211 0.10095726 0.13793221 0.37435590 -0.11701182 0.22791648 -0.17668117 0.19639759 -0.19495938 -0.17535312 -0.38667161 -0.14216556 -0.17035364 -0.14937232</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">0.266984</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">93 94 95 95 98 98 99 99 99 99 99 100 100</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">110 110 113 114 116 118 118 120 121 122 124 123 125</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">0.022448 0.014818 0.012217 0.012604 0.052771 0.016574 0.022349 0.034226 0.027461 0.262560 0.015056 0.334858 0.021519</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.14982539 -0.12172820 -0.11053192 0.11226763 -0.22971872 0.12873979 0.14949532 -0.18500292 0.16571503 -0.51240606 -0.12270414 0.57866959 -0.14669445</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">0.267722</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">92 93 94 94 95 95 95 96 96 97 97 99 99 100 100</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">106 109 111 113 111 113 114 115 120 115 116 121 122 123 124</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">0.020793 0.046220 0.038403 0.073498 0.060101 0.255904 0.010946 0.020071 0.010052 0.039986 0.018519 0.053837 0.010747 0.086095 0.033292</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.14419673 -0.21498792 0.19596650 0.27110530 -0.24515519 0.50586986 -0.10462527 -0.14167339 -0.10025931 0.19996538 -0.13608298 -0.23202756 0.10366797 0.29342011 -0.18245967</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">0.268410</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 92 95 96 96 96 96 96 96 96 97 97 97 97 97 97 100</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">104 106 117 111 114 115 116 117 118 120 114 115 116 117 118 120 124</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">0.010091 0.042378 0.016345 0.020750 0.056624 0.033649 0.146176 0.039364 0.134601 0.038591 0.020824 0.032888 0.028253 0.014236 0.062683 0.021320 0.088179</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.10045255 -0.20585954 0.12784933 0.14404824 0.23795894 -0.18343751 -0.38232911 -0.19840390 0.36687969 -0.19644571 0.14430397 -0.18135059 -0.16808758 -0.11931588 0.25036579 -0.14601504 -0.29694965</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">0.268481</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">92 92 92 92 92 95 95 96 96 96 96 96 97 98</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">106 108 109 110 114 113 116 114 115 116 117 119 116 120</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">0.447746 0.039987 0.013216 0.027424 0.011854 0.014189 0.010590 0.014195 0.078506 0.055646 0.010577 0.010343 0.063146 0.010485</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.66913815 0.19996672 -0.11495983 -0.16560280 -0.10887411 0.11911658 -0.10290878 -0.11914069 0.28018886 0.23589384 0.10284518 -0.10169973 0.25128807 0.10239831</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">0.268707</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">92 95 95 95 96 96 96 96 96 96 96 97 97 97 97 98 98 100</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">106 111 113 116 111 114 115 116 117 118 119 115 116 118 119 115 120 124</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">0.111550 0.012280 0.024619 0.015608 0.019055 0.018604 0.045004 0.133599 0.016482 0.092132 0.015345 0.042695 0.028508 0.010365 0.035653 0.015102 0.022534 0.133492</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.33399060 0.11081414 -0.15690405 -0.12493084 0.13803979 -0.13639538 0.21214187 0.36551166 0.12838083 0.30353203 -0.12387693 0.20662772 0.16884290 0.10181087 -0.18882037 -0.12288869 -0.15011186 -0.36536594</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">0.269058</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="23">93 93 94 94 95 95 95 95 95 96 96 96 96 96 97 97 97 98 98 98 98 98 100</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">112 115 111 113 113 115 116 117 118 111 115 116 118 119 114 116 118 115 116 117 118 119 124</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">0.014639 0.013795 0.015687 0.014966 0.013365 0.027041 0.056541 0.053626 0.014029 0.010897 0.020346 0.033268 0.023121 0.024706 0.010411 0.013669 0.043357 0.021589 0.024006 0.016916 0.087982 0.031912 0.183318</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="23">0.12099216 0.11745356 0.12524601 -0.12233616 -0.11560583 -0.16444048 -0.23778386 -0.23157300 -0.11844332 -0.10438917 -0.14263954 -0.18239585 -0.15205522 0.15718145 0.10203589 -0.11691403 -0.20822293 -0.14693244 -0.15494029 -0.13006167 -0.29661732 0.17864004 -0.42815696</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">0.269290</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">93 93 93 93 94 94 95 95 95 95 95 95 98 98 98 98 99 100 100</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">110 113 115 116 111 113 111 113 114 115 116 117 115 116 118 119 121 123 126</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">0.072096 0.015877 0.011756 0.022443 0.018987 0.053455 0.014333 0.056843 0.199223 0.010238 0.024627 0.033815 0.027755 0.037343 0.015007 0.101073 0.025119 0.065917 0.019361</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">-0.26850704 -0.12600521 -0.10842361 -0.14981109 0.13779374 -0.23120410 -0.11972061 -0.23841669 -0.44634413 0.10118275 0.15692979 0.18388742 0.16659754 0.19324358 -0.12250412 0.31791978 -0.15848861 0.25674358 0.13914338</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">0.269672</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 92 94 94 94 95 95 96 96 97 98 98 98 99 100 100 100</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">104 106 110 111 112 111 115 118 119 118 118 119 120 122 123 124 125</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">0.011285 0.035025 0.011271 0.052499 0.011530 0.027352 0.024585 0.031660 0.062722 0.058720 0.117712 0.040303 0.068687 0.043927 0.037923 0.106851 0.015523</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.10622998 -0.18714890 0.10616440 -0.22912564 0.10737994 0.16538462 0.15679723 -0.17793263 0.25044330 -0.24232210 0.34309162 -0.20075537 -0.26208290 0.20958669 0.19473923 -0.32688136 -0.12459073</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">0.269949</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">88 92 92</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">105 104 105</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.018901 0.030044 0.880931</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="3">-0.13747991 0.17333243 0.93857910</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">0.270436</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="22">93 93 93 94 95 95 95 96 96 97 97 97 98 98 98 99 99 99 100 100 100 100</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">111 112 114 112 114 115 116 114 118 115 118 119 116 119 120 122 123 124 123 124 125 127</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">0.013107 0.020818 0.034851 0.025260 0.016935 0.053890 0.140078 0.011566 0.012866 0.020164 0.048404 0.100540 0.015004 0.016074 0.036711 0.057443 0.027295 0.011738 0.029866 0.035118 0.010593 0.010456</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="22">-0.11448463 -0.14428354 0.18668514 -0.15893462 0.13013375 0.23214140 0.37427059 -0.10754522 0.11342648 0.14200047 -0.22000985 -0.31707999 0.12248925 0.12678416 0.19160177 -0.23967269 -0.16521190 -0.10834218 -0.17281712 -0.18739874 0.10292420 0.10225444</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">0.270600</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="21">92 93 93 93 94 94 95 95 95 96 96 96 97 97 97 98 98 98 98 99 100</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">106 111 112 115 110 112 111 116 117 114 116 118 114 118 119 115 118 119 120 121 124</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">0.014833 0.013692 0.010421 0.022581 0.010858 0.027922 0.016418 0.057552 0.025470 0.011014 0.011431 0.034019 0.010772 0.012332 0.088427 0.022435 0.018729 0.147387 0.018039 0.033468 0.156422</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="21">0.12179187 0.11701253 0.10208427 -0.15027092 -0.10420038 -0.16709762 -0.12813382 0.23989906 0.15959230 0.10494549 0.10691372 -0.18444272 -0.10378682 0.11104935 0.29736722 0.14978477 -0.13685406 -0.38391055 0.13431051 0.18294221 -0.39550275</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">0.270702</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">89 90 93 93 93 94 94 94 95 95 95 95 95 95 96 97 98 98 99 100</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">108 106 110 111 112 111 113 114 110 113 114 115 117 118 118 119 119 120 123 124</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">0.010437 0.066061 0.041186 0.028004 0.047910 0.022469 0.022192 0.010381 0.016251 0.026491 0.127095 0.018150 0.047383 0.016837 0.028561 0.066540 0.075267 0.016441 0.012936 0.051870</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.10216188 0.25702309 -0.20294249 0.16734249 0.21888348 -0.14989573 -0.14896866 -0.10188826 0.12747948 0.16276109 -0.35650372 -0.13472051 -0.21767577 -0.12975634 0.16900117 -0.25795281 -0.27434810 0.12822071 -0.11373759 0.22774891</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">0.270942</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">93 93 93 94 94 94 94 94 95 95 95 95 98 98 98 99 100</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">112 115 116 112 113 114 116 120 114 115 116 120 115 116 120 122 123</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">0.019933 0.015441 0.011851 0.249313 0.118096 0.055161 0.034721 0.010522 0.013236 0.063624 0.035260 0.013843 0.018630 0.020315 0.111219 0.011606 0.025430</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.14118309 0.12426053 -0.10886317 0.49931261 0.34365051 -0.23486461 -0.18633545 0.10257915 -0.11504821 0.25223789 -0.18777659 0.11765441 -0.13649171 0.14252901 0.33349444 -0.10772920 -0.15946870</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">0.271230</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">90 93 93 93 93 93 94 94 94 94 95 95 95 95 95 96 97 97 97 97</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">106 110 111 112 113 115 111 113 114 116 112 114 116 117 118 119 114 115 118 119</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">0.090857 0.019929 0.018697 0.015901 0.027216 0.014464 0.050347 0.044196 0.023509 0.015405 0.030454 0.096983 0.014252 0.150845 0.021655 0.051959 0.011185 0.011198 0.033730 0.016948</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.30142469 -0.14116975 -0.13673566 -0.12610090 0.16497374 0.12026844 -0.22438148 0.21022746 0.15332775 0.12411753 -0.17450977 -0.31142030 0.11938078 -0.38838777 -0.14715699 -0.22794538 -0.10576092 -0.10582167 0.18365624 0.13018567</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">0.271736</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">91 91 91 93 95 96 96 96 96 97 97 98</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">106 108 110 111 117 115 118 119 121 119 121 119</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">0.382703 0.026276 0.016988 0.010985 0.018864 0.023796 0.054044 0.149846 0.018968 0.039247 0.013321 0.030188</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.61862995 0.16209808 -0.13033749 0.10480994 0.13734731 -0.15426077 -0.23247359 -0.38709992 0.13772476 -0.19810786 0.11541561 -0.17374667</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">0.272060</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">89 89 90 90 91 93 94 94 95 95 95 95 96 96 97 97 98</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">107 108 105 106 108 115 110 113 110 114 115 117 118 119 115 118 119</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">0.014753 0.045680 0.017677 0.443322 0.010515 0.012976 0.015625 0.022278 0.014939 0.019314 0.051607 0.030222 0.016209 0.051675 0.011639 0.013586 0.029760</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.12146378 -0.21372769 -0.13295380 0.66582431 0.10254075 0.11391137 -0.12500101 0.14925730 0.12222386 0.13897632 0.22717088 -0.17384471 -0.12731307 -0.22732103 -0.10788640 0.11656012 0.17251085</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">0.272558</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">90 90 91 91 93 95 96 96 96 96 96 97 97 97 98 99 100</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">105 108 106 108 114 117 114 116 118 119 120 118 119 120 119 123 127</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">0.020206 0.012019 0.257854 0.015629 0.019875 0.030286 0.021616 0.021801 0.028555 0.140245 0.046119 0.012297 0.065538 0.020084 0.016482 0.017375 0.024890</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.14214880 -0.10962915 -0.50779279 -0.12501557 -0.14097766 0.17402854 -0.14702313 -0.14765257 -0.16898114 -0.37449321 0.21475340 -0.11089372 -0.25600474 0.14171733 -0.12838052 0.13181400 -0.15776629</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">0.272966</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">90 90 91 93 93 94 94 94 95 95 95 95 96 96 98 98 99 100</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">105 106 106 112 116 112 114 116 111 114 116 117 118 119 120 121 123 125</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">0.037844 0.049513 0.036103 0.193983 0.026548 0.046866 0.050167 0.042682 0.013109 0.034988 0.020814 0.010497 0.014731 0.025428 0.078875 0.013343 0.067316 0.012185</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.19453646 0.22251588 0.19000916 -0.44043445 0.16293668 -0.21648583 0.22398090 0.20659711 -0.11449443 -0.18705085 -0.14427078 0.10245679 0.12137238 0.15946229 0.28084689 0.11551218 0.25945331 -0.11038357</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">0.273148</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">90 93 93 94 94 94 95 95 96 96 97 97 98 98 100</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">105 111 113 112 113 115 111 113 115 120 118 120 119 120 126</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">0.113081 0.038750 0.160773 0.038485 0.101727 0.011121 0.016051 0.061769 0.011233 0.029414 0.041446 0.029393 0.015630 0.023333 0.071475</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.33627483 -0.19684958 -0.40096555 0.19617479 -0.31894737 -0.10545838 0.12669367 0.24853379 0.10598376 0.17150647 0.20358176 0.17144246 -0.12501829 0.15275050 0.26734727</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">0.273269</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="23">90 90 91 91 93 93 94 94 94 95 95 95 95 95 96 96 97 97 98 98 99 100 100</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">105 106 106 107 113 114 113 115 116 113 114 115 116 119 118 120 119 120 115 118 123 125 126</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">0.170783 0.011929 0.019025 0.013200 0.127405 0.013279 0.065489 0.028405 0.010678 0.028585 0.010156 0.023736 0.010157 0.024642 0.022502 0.030903 0.027062 0.021563 0.010216 0.014785 0.042784 0.012712 0.032032</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="23">-0.41325852 0.10922001 0.13793253 0.11489314 0.35693800 -0.11523553 0.25590878 0.16853896 -0.10333571 -0.16907088 -0.10077791 -0.15406481 0.10078348 0.15697656 0.15000814 0.17579246 -0.16450674 0.14684451 0.10107576 -0.12159489 0.20684399 -0.11274956 0.17897613</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">0.273389</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">90 91 93 93 95 96 96 96 96 96 97 97 97 98 100</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">105 106 111 112 115 115 116 118 120 121 116 118 120 118 126</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">0.053080 0.031023 0.038109 0.010349 0.010089 0.028601 0.041931 0.069230 0.241888 0.011862 0.013969 0.019994 0.121920 0.032785 0.054893</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.23039157 -0.17613378 -0.19521533 -0.10172873 -0.10044174 -0.16911719 0.20476998 -0.26311608 -0.49182130 0.10891146 0.11819206 -0.14140068 -0.34917113 -0.18106577 0.23429207</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">0.273539</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">90 90 91 91 91 91 94 94 95 95 97 98 98 100</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">105 106 105 106 107 108 112 116 114 116 118 118 120 126</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">0.371640 0.015007 0.010826 0.013178 0.011396 0.012606 0.023243 0.014786 0.019373 0.010898 0.010186 0.025574 0.054286 0.193984</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.60962323 0.12250129 -0.10404736 0.11479458 -0.10675418 0.11227858 0.15245723 -0.12159878 0.13918728 0.10439308 0.10092614 -0.15991953 -0.23299444 0.44043662</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">0.274116</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">93 93 93 94 95 96 97 97 97 97 97 97 98 100 100 100</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">111 112 116 112 115 118 113 115 118 119 121 122 119 125 126 127</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">0.014558 0.039045 0.011952 0.028665 0.021259 0.094385 0.019313 0.025867 0.114175 0.067866 0.019012 0.029185 0.021877 0.024335 0.194424 0.010939</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.12065542 -0.19759829 0.10932669 0.16930659 -0.14580586 -0.30722111 -0.13896986 -0.16083223 0.33789733 -0.26051038 -0.13788568 -0.17083518 0.14790927 -0.15599756 -0.44093520 0.10459075</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">0.274354</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">89 90 93 93 93 93 94 94 95 95 96 96 96 97 97 97 98 99 99 100</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">106 105 112 114 116 117 112 117 111 115 118 119 120 118 119 120 120 121 123 125</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">0.012910 0.029741 0.213900 0.049428 0.050270 0.039949 0.016781 0.017784 0.019964 0.041391 0.011219 0.018175 0.015370 0.026053 0.023135 0.012143 0.073258 0.010148 0.062657 0.013901</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.11362146 -0.17245473 -0.46249300 0.22232485 0.22420944 0.19987299 0.12953971 -0.13335802 -0.14129331 -0.20344762 0.10592106 -0.13481537 0.12397463 -0.16140964 0.15210065 0.11019723 -0.27066241 -0.10073639 -0.25031388 0.11790041</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">0.274464</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="22">89 90 90 93 94 95 95 95 96 96 96 97 97 97 97 97 97 98 99 99 100 100</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">106 105 106 111 112 111 115 116 115 118 119 113 115 118 119 121 122 120 123 125 125 126</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">0.012678 0.023159 0.014118 0.144996 0.027524 0.017405 0.014204 0.014617 0.011570 0.030327 0.047683 0.015205 0.020428 0.105743 0.047301 0.023860 0.024522 0.013367 0.025824 0.010689 0.055665 0.101089</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="22">-0.11259721 -0.15218021 -0.11881845 0.38078314 -0.16590468 -0.13192649 0.11917910 -0.12090212 0.10756342 -0.17414634 0.21836378 -0.12330913 -0.14292734 0.32518169 -0.21748907 -0.15446687 -0.15659631 -0.11561660 -0.16069707 -0.10338543 0.23593452 0.31794510</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">0.274811</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">89 90 93 93 94 94 96 98 99 99 100 100</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">106 106 111 114 112 114 119 123 123 125 125 126</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">0.013053 0.026422 0.124359 0.060921 0.013051 0.056635 0.021544 0.011058 0.109451 0.023771 0.273739 0.012304</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.11424790 0.16254753 -0.35264522 -0.24682182 0.11423979 0.23798198 0.14678005 0.10515483 -0.33083424 -0.15417748 0.52320094 -0.11092460</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">0.275594</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">89 89 90 90 91 93 93 95 96 97 98 99 100 100</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">105 106 107 108 107 111 112 117 120 119 118 123 125 127</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">0.010060 0.193327 0.019310 0.067374 0.063600 0.027949 0.012330 0.016369 0.010875 0.012582 0.017078 0.183599 0.147774 0.031697</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.10029724 0.43968988 -0.13896164 -0.25956596 0.25219032 0.16717968 -0.11103851 -0.12794252 -0.10428305 0.11216954 0.13068285 0.42848469 0.38441377 0.17803573</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">0.275747</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">89 90 90 90 91 93 94 94 95 99 99 100</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">106 105 107 108 108 110 113 114 116 121 123 125</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">0.289977 0.012495 0.030421 0.095828 0.020520 0.022817 0.010805 0.016380 0.015311 0.010593 0.131749 0.149247</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.53849470 -0.11178134 -0.17441581 -0.30956050 0.14324692 -0.15105426 0.10394649 0.12798597 -0.12373719 -0.10292334 -0.36297226 -0.38632538</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">0.276211</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">93 93 93 93 94 94 94 95 95 95 95 95 97 98 98 100 100 100 100</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">111 112 113 114 112 113 114 111 115 117 118 119 120 119 121 125 126 127 130</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">0.209977 0.018049 0.013172 0.139988 0.059593 0.026327 0.069211 0.029107 0.016699 0.043479 0.020615 0.035070 0.013192 0.013807 0.048240 0.026293 0.012947 0.013726 0.010821</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">-0.45823280 0.13434721 -0.11477071 0.37414962 -0.24411771 0.16225496 -0.26308008 0.17060808 -0.12922437 0.20851507 -0.14357930 -0.18726870 0.11485689 -0.11750242 0.21963518 0.16215000 0.11378402 -0.11715711 -0.10402435</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">0.276472</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">96 97 97 97 97 100</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">120 117 119 120 123 127</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">0.278270 0.011483 0.034229 0.453200 0.011281 0.046624</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">-0.52751349 -0.10716043 0.18501062 0.67320110 0.10621407 -0.21592643</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">0.276610</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">88 89 91 91 93 93 94 95 95 97 99 100 100 100 100</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">105 105 107 108 111 114 112 116 117 120 123 125 126 127 131</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">0.013059 0.010757 0.096708 0.042778 0.013902 0.024502 0.027396 0.056450 0.020239 0.067156 0.035331 0.014411 0.016469 0.327032 0.019726</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.11427567 0.10371364 -0.31097910 0.20682852 0.11790708 0.15653024 0.16551727 0.23759256 -0.14226533 -0.25914547 0.18796490 0.12004448 -0.12833025 -0.57186753 0.14044765</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">0.277160</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">88 88 88 90 91 91 91 99 99 99 100 100</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">101 104 105 105 106 107 108 123 124 126 127 131</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">0.010571 0.043162 0.189372 0.034664 0.012483 0.134882 0.025648 0.030024 0.062786 0.082496 0.198720 0.017453</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.10281508 0.20775542 0.43516937 -0.18618313 -0.11172609 -0.36726308 0.16015058 0.17327307 -0.25057110 -0.28722116 0.44578070 -0.13211144</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">0.277419</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">87 88 88 88 89 89 91 93 93 94 94 94 99 99 99 100</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">105 101 104 105 105 106 107 112 114 111 112 114 123 124 126 127</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">0.012700 0.018828 0.059449 0.272624 0.098805 0.013374 0.051245 0.021617 0.033818 0.022631 0.030635 0.114523 0.013012 0.011935 0.019327 0.027949</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.11269212 -0.13721522 -0.24382075 -0.52213449 -0.31433257 -0.11564450 -0.22637384 0.14702787 0.18389683 0.15043447 0.17502768 0.33841242 0.11406914 -0.10924603 -0.13902176 0.16718103</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">0.277822</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">88 89 93 93 94 94 94 94 98 99 99 99 99 100 100 100 100</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">105 105 112 114 111 112 114 116 121 121 124 125 126 125 126 127 130</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">0.038875 0.031895 0.017566 0.014429 0.016488 0.057906 0.114218 0.012093 0.010313 0.013989 0.231046 0.034993 0.128700 0.016898 0.026557 0.029906 0.013018</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.19716768 0.17859198 0.13253555 0.12011967 0.12840483 0.24063578 0.33796084 0.10996872 0.10155412 0.11827438 0.48067278 0.18706339 0.35874736 0.12999291 0.16296386 0.17293340 -0.11409556</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">0.278327</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">88 88 89 91 91 93 94 95 96 97 97 97 98 98 99 99 100 100 100 100</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">104 105 105 107 108 113 112 116 122 120 121 122 121 122 125 126 125 128 129 130</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">0.012836 0.066865 0.011250 0.141946 0.031225 0.017114 0.016494 0.032432 0.013403 0.010774 0.015737 0.060664 0.073826 0.018331 0.132256 0.063468 0.021465 0.013418 0.020898 0.014124</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.11329503 -0.25858292 0.10606616 -0.37675679 0.17670706 -0.13082202 -0.12843019 -0.18008865 0.11577313 -0.10379678 0.12544646 -0.24630131 -0.27170859 0.13539166 0.36367063 0.25192874 0.14650905 -0.11583742 0.14456174 0.11884433</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">0.278555</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">89 91 91 93 93 94 94 94 95 96 96 97 97 97 97 97 98 99</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">105 107 108 112 114 111 112 114 117 117 122 116 117 121 122 124 122 124</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">0.069211 0.120413 0.028034 0.027012 0.060226 0.016919 0.017636 0.070012 0.015303 0.012088 0.022762 0.013598 0.011693 0.031091 0.100940 0.013394 0.021535 0.099824</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.26308016 -0.34700512 0.16743423 -0.16435384 -0.24540948 -0.13007376 -0.13280119 -0.26459798 -0.12370328 0.10994389 -0.15087156 0.11660917 -0.10813614 -0.17632512 0.31771107 -0.11573250 -0.14674871 0.31594986</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">0.278879</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="22">88 89 93 93 94 95 95 96 96 96 97 97 97 97 97 97 97 98 99 99 100 100</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">105 105 116 117 114 116 117 121 122 124 116 117 118 121 122 124 130 121 124 125 129 130</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">0.011687 0.176082 0.010065 0.029512 0.016180 0.012569 0.010742 0.022949 0.062814 0.014189 0.013584 0.024464 0.022579 0.022004 0.141198 0.013890 0.019459 0.025407 0.036151 0.017508 0.055313 0.027519</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="22">-0.10810639 0.41962105 0.10032407 -0.17179016 0.12720233 -0.11211099 0.10364201 0.15148777 -0.25062805 0.11911558 0.11655256 -0.15640924 0.15026260 -0.14833888 0.37576315 -0.11785460 0.13949578 -0.15939482 -0.19013317 0.13231631 0.23518808 0.16588816</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">0.279499</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">88 88 89 93 93 94 94 95 99 99 100 100</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">104 105 105 116 117 114 117 117 125 126 127 129</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">0.018094 0.069736 0.454979 0.011903 0.039497 0.014862 0.020470 0.010983 0.063777 0.031539 0.025382 0.023818</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">-0.13451556 -0.26407646 0.67452103 -0.10910203 0.19873729 -0.12190822 -0.14307473 -0.10479865 -0.25254015 -0.17759309 0.15931835 -0.15432985</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">0.279956</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">88 89 92 93 93 93 94 94 95 95 95 96 97 98 99 99</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">101 105 107 112 116 117 116 117 115 117 120 122 122 121 124 125</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">0.016397 0.033651 0.010336 0.010426 0.041446 0.232520 0.027796 0.139286 0.015224 0.014851 0.014807 0.012681 0.030579 0.033162 0.060156 0.020651</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.12805113 -0.18344075 0.10166658 0.10210538 -0.20358412 0.48220340 0.16672217 -0.37321061 0.12338705 0.12186672 -0.12168538 -0.11260783 0.17486756 -0.18210506 -0.24526721 0.14370604</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">0.280553</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">91 93 93 94 94 94 95 95 95 95 98 99 99 99 99 100 100</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">107 112 113 113 114 115 113 115 117 118 121 122 124 125 126 128 130</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">0.013977 0.025417 0.281569 0.146603 0.014909 0.010307 0.026987 0.010628 0.010097 0.025210 0.043632 0.014696 0.066069 0.033240 0.017066 0.042622 0.027991</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">-0.11822641 -0.15942787 0.53063058 -0.38288776 -0.12210141 -0.10152331 0.16427666 0.10309296 0.10048443 -0.15877807 0.20888299 0.12122711 -0.25703853 0.18231766 0.13063648 0.20645138 -0.16730607</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">0.280824</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">87 88 88 88 92 93</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">101 101 105 107 107 117</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">0.020207 0.786431 0.027627 0.018689 0.013860 0.014106</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">-0.14215132 -0.88680938 0.16621379 -0.13670950 0.11772792 -0.11876689</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">0.280948</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">92 93 93 93 94 95 95 95 95 98 98 99 99 99 100 100</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">107 113 114 115 113 113 116 117 118 120 121 122 124 125 128 129</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">0.034684 0.066111 0.037403 0.013908 0.053800 0.022236 0.012369 0.017028 0.026292 0.011339 0.160561 0.012634 0.028938 0.083022 0.199467 0.020368</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.18623539 0.25712016 0.19339803 0.11793178 -0.23194879 0.14911698 -0.11121428 0.13049009 -0.16214688 -0.10648320 -0.40070118 -0.11240204 0.17011123 -0.28813551 -0.44661784 0.14271638</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">0.281428</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">88 92 93 93 93 98 98 99 99 100 100 100 100</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">101 107 114 116 117 122 123 124 126 125 128 129 134</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">0.027924 0.011362 0.030922 0.010511 0.022917 0.025932 0.048651 0.022125 0.040389 0.010135 0.017947 0.526750 0.010541</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.16710494 -0.10659372 -0.17584545 -0.10252085 0.15138450 -0.16103513 -0.22056995 0.14874503 -0.20097137 -0.10067169 0.13396636 0.72577564 0.10267107</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">0.281700</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">87 92 93 93 94 95 96 96 96 96 96 97 98 99 99 99 99 100 100</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">101 107 113 114 113 116 117 119 121 124 130 124 122 124 125 126 127 129 130</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">0.011981 0.049471 0.030370 0.057299 0.027656 0.024244 0.011104 0.013089 0.045099 0.026436 0.010395 0.016780 0.015663 0.052158 0.113016 0.216200 0.011178 0.018222 0.058502</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.10945897 0.22242132 -0.17426915 -0.23937107 0.16630177 0.15570440 -0.10537327 0.11440597 0.21236474 0.16259131 0.10195568 0.12953584 -0.12515284 -0.22838201 -0.33617835 0.46497327 0.10572565 0.13498842 -0.24187167</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">0.282119</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">87 88 92 92 92 94 94 95 95 99 99 100 100 100</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">101 101 106 107 108 115 116 117 120 125 126 128 129 130</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">0.088576 0.029642 0.012077 0.484618 0.026762 0.012719 0.010638 0.020466 0.011172 0.057360 0.029126 0.012107 0.012053 0.013565</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.29761789 0.17216803 -0.10989379 0.69614504 -0.16359027 0.11277725 -0.10314246 -0.14306082 0.10569691 0.23949873 -0.17066381 0.11003369 0.10978661 -0.11646726</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">0.282265</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">87 92 92 96 96 96 96 96 96 97 97 97 97 98 98 99 99 99 100</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">101 107 108 117 119 120 121 124 130 119 121 122 124 121 122 123 125 126 128</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">0.086723 0.078751 0.018221 0.017747 0.016762 0.014264 0.102136 0.035095 0.016640 0.013176 0.010370 0.022154 0.035417 0.052576 0.112128 0.014383 0.042323 0.029284 0.117899</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.29448702 0.28062528 -0.13498491 0.13321683 -0.12946656 -0.11943269 -0.31958696 -0.18733549 -0.12899774 -0.11478749 -0.10183383 0.14884079 -0.18819502 -0.22929355 0.33485530 0.11992737 -0.20572490 0.17112567 0.34336477</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">0.282310</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">87 88 92 93 96 98 99 99 100</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">101 101 107 114 121 121 125 126 130</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">0.611465 0.014403 0.028078 0.010777 0.027094 0.025291 0.015530 0.010375 0.026832</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">0.78196225 -0.12001072 0.16756634 0.10381430 0.16460233 0.15903265 0.12461889 -0.10185956 0.16380434</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">0.282800</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">87 90 92 93 94 96 96 96 96 96 97 97 97 97 97 97 97 97 99 99</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">101 107 108 114 115 118 119 122 123 124 116 118 119 121 123 127 130 133 124 125</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">0.016021 0.018926 0.013417 0.010402 0.010754 0.016305 0.078652 0.027332 0.024513 0.063973 0.013116 0.034400 0.036359 0.279325 0.074384 0.010557 0.018787 0.011604 0.015639 0.012196</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">0.12657299 -0.13757139 0.11583010 -0.10199101 -0.10370031 0.12769257 -0.28044934 0.16532539 0.15656560 -0.25292803 0.11452347 -0.18547112 0.19067909 -0.52851183 -0.27273342 0.10274923 -0.13706586 0.10772207 -0.12505413 0.11043662</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">0.282873</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="24">90 90 92 92 93 93 93 94 94 94 94 95 95 95 95 95 95 95 97 97 99 99 100 100</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">107 108 107 108 112 114 115 113 115 116 117 112 115 116 117 118 119 120 121 123 125 126 128 130</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">0.089413 0.020453 0.072952 0.016189 0.010541 0.031828 0.010798 0.012134 0.099735 0.033795 0.033916 0.015800 0.078475 0.033116 0.028722 0.026422 0.012387 0.024669 0.031381 0.013425 0.019006 0.039944 0.010317 0.015036</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="24">0.29902011 -0.14301309 -0.27009593 0.12723556 0.10266867 0.17840537 -0.10391163 -0.11015480 0.31580892 -0.18383492 -0.18416173 -0.12569648 0.28013415 -0.18197937 -0.16947634 0.16254946 0.11129549 0.15706393 -0.17714627 -0.11586599 -0.13786383 0.19986047 0.10157085 -0.12262128</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">0.283239</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">87 96 98 98 98 99 99 99 100 100 100 100</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">101 121 121 122 123 124 125 126 128 130 131 132</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">0.022844 0.027349 0.264041 0.059192 0.014065 0.022707 0.029854 0.048406 0.205704 0.064713 0.027601 0.010091</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">-0.15114301 -0.16537519 0.51384889 0.24329399 -0.11859467 -0.15068803 -0.17278402 0.22001291 -0.45354623 0.25438814 0.16613656 0.10045480</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">0.283468</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">87 93 96 96 97 97 97 97 98 99 99 99 100 100</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">101 117 121 122 119 121 123 124 122 123 124 125 128 130</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">0.038168 0.012228 0.110145 0.019122 0.052482 0.012061 0.013287 0.027639 0.295572 0.012070 0.043709 0.029507 0.077493 0.052594</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.19536593 0.11058136 0.33188131 -0.13828128 0.22908874 -0.10982332 -0.11526964 0.16624927 0.54366501 0.10986424 0.20906803 -0.17177559 0.27837545 0.22933382</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">0.284226</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">90 90 93 95 98 98 98 99 100 100 100 100 100 100</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">107 108 114 118 122 123 124 126 126 127 128 130 131 132</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">0.152172 0.029904 0.034083 0.030822 0.114244 0.054518 0.027849 0.032524 0.011109 0.020593 0.022162 0.203785 0.025850 0.013079</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.39009237 0.17292810 0.18461461 0.17556066 -0.33799952 0.23348987 -0.16687991 0.18034315 0.10539884 0.14350194 0.14886816 0.45142510 -0.16078016 -0.11436413</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">0.284548</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">89 90 90 93 94 94 94 94 94 95 95 95 98 98 100</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">105 107 108 117 112 114 115 116 117 115 116 120 122 123 130</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">0.014687 0.302580 0.068304 0.030004 0.031034 0.047457 0.031061 0.066898 0.040570 0.019191 0.041155 0.010932 0.033108 0.023253 0.061347</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">0.12118927 -0.55007302 0.26135119 0.17321582 -0.17616485 0.21784607 0.17624029 -0.25864600 0.20142022 0.13853261 -0.20286696 0.10455615 0.18195613 -0.15248954 -0.24768226</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">0.285189</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="20">90 90 92 93 93 93 93 94 94 94 94 94 95 95 95 98 98 100 100 100</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">107 108 108 112 113 116 117 112 114 116 117 120 114 117 118 122 124 128 129 130</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">0.120894 0.023393 0.018872 0.019021 0.012350 0.065154 0.061063 0.022891 0.037136 0.054207 0.108041 0.010064 0.017828 0.029561 0.080385 0.035078 0.028016 0.017981 0.014552 0.054223</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="20">-0.34769765 0.15294663 0.13737404 0.13791637 0.11112860 0.25525229 -0.24710919 0.15129855 -0.19270664 0.23282291 -0.32869616 -0.10031981 -0.13352291 -0.17193325 0.28352240 0.18729012 0.16738111 -0.13409159 0.12063072 -0.23285914</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">0.285845</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="7">92 92 92 92 92 97 99</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">106 107 108 110 112 121 127</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">0.046394 0.080015 0.668136 0.011515 0.019524 0.017054 0.016444</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="7">-0.21539232 -0.28286964 -0.81739614 -0.10730570 0.13972992 -0.13059199 0.12823445</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="">33232.1 33265.0 34251.6 36335.7 36784.6 37084.0 38024.9 38539.6 38850.4 39716.9 39875.0 40443.2 40676.1 41066.9 41236.1 41330.9 41544.0 41577.7 42308.2 42525.4 42666.9 43260.3 43305.2 43506.6 44052.3 44429.1 45050.2 45196.4 45336.8 45409.6 45479.1 45587.0 45746.0 45983.5 46257.0 46466.2 46585.8 46664.3 46804.8 47034.8 47076.9 47246.9 47467.3 47893.4 47938.8 48070.2 48086.9 48243.8 48267.6 48324.0 48465.8 48797.6 49161.9 49351.0 49486.2 49721.3 49785.2 49922.2 50085.2 50125.9 50219.9 50245.1 50286.2 50452.2 50499.2 50678.5 50766.8 50800.9 50951.7 50981.0 51069.7 51110.6 51447.4 51510.2 51539.0 51610.9 51870.5 51965.4 52008.2 52077.8 52090.6 52130.2 52323.5 52523.7 52813.3 53132.2 53279.3 53476.7 53616.8 53645.2 53783.9 53908.5 54049.9 54151.4 54232.6 54299.7 54326.6 54387.1 54528.0 54612.5 54687.0 54779.2 54851.2 54916.4 54984.7 55005.4 55143.6 55242.3 55298.6 55350.9 55404.6 55457.3 55481.6 55565.1 55627.8 55818.5 55850.8 55880.0 55920.9 55985.9 56043.0 56069.7 56163.6 56234.8 56380.3 56407.5 56561.7 56622.5 56736.7 56873.1 57123.7 57181.8 57293.4 57421.3 57549.0 57816.3 57881.4 57906.9 58107.7 58164.4 58279.1 58300.8 58446.9 58492.8 58520.0 58596.1 58758.1 58909.3 58924.7 58974.3 59051.4 59102.4 59186.1 59246.9 59353.8 59389.9 59412.3 59464.9 59528.1 59639.2 59710.3 59819.5 59909.2 59949.0 59975.5 60002.0 60034.9 60161.4 60213.8 60237.9 60314.1 60485.9 60519.5 60621.4 60678.6 60708.8 60829.6 60886.4 60975.0 61085.6 61135.8 61206.8 61343.0 61443.2 61574.2 61633.7 61661.0 61766.3 61826.0 61917.9 61950.0 61959.9 62067.5 62083.4 62163.7 62214.1 62380.4 62451.0 62591.7 62735.7</array>
                     <array dataType="xsd:double"
                            dictRef="o:wavelength"
                            size="200"
                            units="">300.9 300.6 292.0 275.2 271.9 269.7 263.0 259.5 257.4 251.8 250.8 247.3 245.8 243.5 242.5 241.9 240.7 240.5 236.4 235.2 234.4 231.2 230.9 229.9 227.0 225.1 222.0 221.3 220.6 220.2 219.9 219.4 218.6 217.5 216.2 215.2 214.7 214.3 213.7 212.6 212.4 211.7 210.7 208.8 208.6 208.0 208.0 207.3 207.2 206.9 206.3 204.9 203.4 202.6 202.1 201.1 200.9 200.3 199.7 199.5 199.1 199.0 198.9 198.2 198.0 197.3 197.0 196.8 196.3 196.2 195.8 195.7 194.4 194.1 194.0 193.8 192.8 192.4 192.3 192.0 192.0 191.8 191.1 190.4 189.3 188.2 187.7 187.0 186.5 186.4 185.9 185.5 185.0 184.7 184.4 184.2 184.1 183.9 183.4 183.1 182.9 182.6 182.3 182.1 181.9 181.8 181.3 181.0 180.8 180.7 180.5 180.3 180.2 180.0 179.8 179.2 179.0 179.0 178.8 178.6 178.4 178.3 178.1 177.8 177.4 177.3 176.8 176.6 176.3 175.8 175.1 174.9 174.5 174.2 173.8 173.0 172.8 172.7 172.1 171.9 171.6 171.5 171.1 171.0 170.9 170.7 170.2 169.8 169.7 169.6 169.3 169.2 169.0 168.8 168.5 168.4 168.3 168.2 168.0 167.7 167.5 167.2 166.9 166.8 166.7 166.7 166.6 166.2 166.1 166.0 165.8 165.3 165.2 165.0 164.8 164.7 164.4 164.2 164.0 163.7 163.6 163.4 163.0 162.8 162.4 162.2 162.2 161.9 161.7 161.5 161.4 161.4 161.1 161.1 160.9 160.7 160.3 160.1 159.8 159.4</array>
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                  </module>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1929.305889738246</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-2.87208 2.32321 -0.54887 7.09208 -7.18129 -0.08920 5.91790 -5.84449 0.07340</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.56089</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.42567</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
