<?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:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" 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="gaussian.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">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">46</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">46</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">122</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">122</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">542</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H16N7O5S3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=Tight</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(ESP,Dipole,Regular)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/33=2)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/42=6)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/50=1)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="-1" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.43427" y3="1.34689" z3="-2.1377"/>
                  <atom elementType="S" id="a2" x3="-3.51136" y3="-0.16073" z3="0.64879"/>
                  <atom elementType="S" id="a3" x3="4.29593" y3="-3.4463" z3="-0.91542"/>
                  <atom elementType="O" id="a4" x3="3.85362" y3="2.20734" z3="-0.14542"/>
                  <atom elementType="O" id="a5" x3="2.42223" y3="0.09154" z3="1.81901"/>
                  <atom elementType="O" id="a6" x3="0.22825" y3="1.77287" z3="3.22904"/>
                  <atom elementType="O" id="a7" x3="-1.61978" y3="0.53127" z3="2.81524"/>
                  <atom elementType="O" id="a8" x3="5.09589" y3="-0.44361" z3="-0.17472"/>
                  <atom elementType="N" id="a9" x3="0.95413" y3="1.47598" z3="0.54684"/>
                  <atom elementType="N" id="a10" x3="3.19486" y3="0.21074" z3="-1.27834"/>
                  <atom elementType="N" id="a11" x3="-5.36424" y3="-1.24169" z3="-1.05378"/>
                  <atom elementType="N" id="a12" x3="-4.47151" y3="0.56057" z3="-1.87364"/>
                  <atom elementType="N" id="a13" x3="-5.91658" y3="-1.03426" z3="-2.27563"/>
                  <atom elementType="N" id="a14" x3="-5.37835" y3="0.04232" z3="-2.74382"/>
                  <atom elementType="N" id="a15" x3="2.31989" y3="-5.40426" z3="1.47323"/>
                  <atom elementType="C" id="a16" x3="1.44254" y3="1.97275" z3="-0.73903"/>
                  <atom elementType="C" id="a17" x3="2.83125" y3="1.30839" z3="-0.40203"/>
                  <atom elementType="C" id="a18" x3="2.11935" y3="0.83097" z3="0.90833"/>
                  <atom elementType="C" id="a19" x3="-0.38212" y3="1.40364" z3="0.97361"/>
                  <atom elementType="C" id="a20" x3="-1.37559" y3="1.58344" z3="0.07201"/>
                  <atom elementType="C" id="a21" x3="-1.18447" y3="1.84032" z3="-1.40775"/>
                  <atom elementType="C" id="a22" x3="-2.8159" y3="1.56968" z3="0.50081"/>
                  <atom elementType="C" id="a23" x3="-0.60607" y3="1.2069" z3="2.48864"/>
                  <atom elementType="C" id="a24" x3="4.23442" y3="-0.6472" z3="-1.01785"/>
                  <atom elementType="C" id="a25" x3="4.44013" y3="2.81508" z3="-1.30336"/>
                  <atom elementType="C" id="a26" x3="4.23681" y3="-1.90229" z3="-1.89882"/>
                  <atom elementType="C" id="a27" x3="-4.47359" y3="-0.25062" z3="-0.81896"/>
                  <atom elementType="C" id="a28" x3="2.71376" y3="-3.25731" z3="0.02766"/>
                  <atom elementType="C" id="a29" x3="-5.74251" y3="-2.37828" z3="-0.22566"/>
                  <atom elementType="C" id="a30" x3="2.48857" y3="-4.4499" z3="0.83411"/>
                  <atom elementType="H" id="a31" x3="2.47915" y3="-0.10091" z3="-1.9237"/>
                  <atom elementType="H" id="a32" x3="1.4941" y3="3.06292" z3="-0.77922"/>
                  <atom elementType="H" id="a33" x3="-1.34782" y3="2.90091" z3="-1.63216"/>
                  <atom elementType="H" id="a34" x3="-1.93388" y3="1.28157" z3="-1.97683"/>
                  <atom elementType="H" id="a35" x3="-3.45551" y3="2.09859" z3="-0.20688"/>
                  <atom elementType="H" id="a36" x3="-2.94871" y3="1.97068" z3="1.50166"/>
                  <atom elementType="H" id="a37" x3="4.97008" y3="2.07799" z3="-1.91347"/>
                  <atom elementType="H" id="a38" x3="3.68512" y3="3.31953" z3="-1.91832"/>
                  <atom elementType="H" id="a39" x3="5.14806" y3="3.55384" z3="-0.92678"/>
                  <atom elementType="H" id="a40" x3="5.16461" y3="-1.9176" z3="-2.47717"/>
                  <atom elementType="H" id="a41" x3="3.39728" y3="-1.93692" z3="-2.59714"/>
                  <atom elementType="H" id="a42" x3="2.76309" y3="-2.38261" z3="0.68467"/>
                  <atom elementType="H" id="a43" x3="1.87845" y3="-3.13243" z3="-0.66779"/>
                  <atom elementType="H" id="a44" x3="-6.02641" y3="-2.0296" z3="0.76925"/>
                  <atom elementType="H" id="a45" x3="-6.59203" y3="-2.8635" z3="-0.70304"/>
                  <atom elementType="H" id="a46" x3="-4.91189" y3="-3.08297" z3="-0.14559"/>
               </atomArray>
               <bondArray/>
               <formula concise="C15H16N7O5S3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">454.3993999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/15C.7N.5O.3S.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;14;15;4;5;6;7;8;1;2;3;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0S0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4343,1.3469,-2.1377;-3.5114,-.1607,.6488;4.2959,-3.4463,-.9154;3.8536,2.2073,-.1454;2.4222,.0915,1.819;.2283,1.7729,3.229;-1.6198,.5313,2.8152;5.0959,-.4436,-.1747;.9541,1.476,.5468;3.1949,.2107,-1.2783;-5.3642,-1.2417,-1.0538;-4.4715,.5606,-1.8736;-5.9166,-1.0343,-2.2756;-5.3784,.0423,-2.7438;2.3199,-5.4043,1.4732;1.4425,1.9728,-.739;2.8312,1.3084,-.402;2.1193,.831,.9083;-.3821,1.4036,.9736;-1.3756,1.5834,.072;-1.1845,1.8403,-1.4078;-2.8159,1.5697,.5008;-.6061,1.2069,2.4886;4.2344,-.6472,-1.0178;4.4401,2.8151,-1.3034;4.2368,-1.9023,-1.8988;-4.4736,-.2506,-.819;2.7138,-3.2573,.0277;-5.7425,-2.3783,-.2257;2.4886,-4.4499,.8341;2.4792,-.1009,-1.9237;1.4941,3.0629,-.7792;-1.3478,2.9009,-1.6322;-1.9339,1.2816,-1.9768;-3.4555,2.0986,-.2069;-2.9487,1.9707,1.5017;4.9701,2.078,-1.9135;3.6851,3.3195,-1.9183;5.1481,3.5538,-.9268;5.1646,-1.9176,-2.4772;3.3973,-1.9369,-2.5971;2.7631,-2.3826,.6847;1.8784,-3.1324,-.6678;-6.0264,-2.0296,.7692;-6.592,-2.8635,-.703;-4.9119,-3.083,-.1456;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12Gb</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=24,28=1,33=2,42=6,50=1/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">partial charges</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">542</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">542</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1024</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">542</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3496.8658782579</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.434271" y3="1.346889" z3="-2.137696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-3.511361" y3="-0.160726" z3="0.648788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.29593" y3="-3.446299" z3="-0.91542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="3.853622" y3="2.207343" z3="-0.145417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="2.422228" y3="0.091543" z3="1.819009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="0.228252" y3="1.772867" z3="3.229035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-1.619779" y3="0.531272" z3="2.815237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="5.095887" y3="-0.443614" z3="-0.174721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="0.95413" y3="1.475979" z3="0.546841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="3.194859" y3="0.210744" z3="-1.278341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="-5.364244" y3="-1.241694" z3="-1.053782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-4.471513" y3="0.560571" z3="-1.873643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="-5.916583" y3="-1.034257" z3="-2.275633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.378354" y3="0.042315" z3="-2.743821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="2.319892" y3="-5.404258" z3="1.473225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="1.442535" y3="1.972752" z3="-0.739028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.831248" y3="1.308394" z3="-0.402026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="2.119345" y3="0.830971" z3="0.908332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.382121" y3="1.403643" z3="0.973606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-1.375587" y3="1.583437" z3="0.072014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.184469" y3="1.840315" z3="-1.407746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.815897" y3="1.569681" z3="0.500808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-0.606072" y3="1.206904" z3="2.488635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.234421" y3="-0.6472" z3="-1.01785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="4.440131" y3="2.815084" z3="-1.303364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="4.236807" y3="-1.902294" z3="-1.89882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="-4.473591" y3="-0.250623" z3="-0.818963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="2.713759" y3="-3.25731" z3="0.027662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="-5.742512" y3="-2.378279" z3="-0.225659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="2.488567" y3="-4.449898" z3="0.83411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="2.479148" y3="-0.100909" z3="-1.923696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.494104" y3="3.062924" z3="-0.779223">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-1.347821" y3="2.900914" z3="-1.632155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-1.933882" y3="1.281573" z3="-1.976833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-3.455508" y3="2.098587" z3="-0.206878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-2.948711" y3="1.970678" z3="1.501662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="4.970082" y3="2.077989" z3="-1.913471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.685119" y3="3.319531" z3="-1.918323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="5.148061" y3="3.553838" z3="-0.926779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="5.164608" y3="-1.917597" z3="-2.477169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="3.397282" y3="-1.936919" z3="-2.597141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="2.763094" y3="-2.382608" z3="0.684673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="1.878454" y3="-3.132425" z3="-0.667788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-6.026412" y3="-2.029604" z3="0.769248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-6.592033" y3="-2.8635" z3="-0.703041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-4.911885" y3="-3.082967" z3="-0.14559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C15H16N7O5S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">454.3993999999998</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/15C.7N.5O.3S.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;14;15;4;5;6;7;8;1;2;3;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0S0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4343,1.3469,-2.1377;-3.5114,-.1607,.6488;4.2959,-3.4463,-.9154;3.8536,2.2073,-.1454;2.4222,.0915,1.819;.2283,1.7729,3.229;-1.6198,.5313,2.8152;5.0959,-.4436,-.1747;.9541,1.476,.5468;3.1949,.2107,-1.2783;-5.3642,-1.2417,-1.0538;-4.4715,.5606,-1.8736;-5.9166,-1.0343,-2.2756;-5.3784,.0423,-2.7438;2.3199,-5.4043,1.4732;1.4425,1.9728,-.739;2.8312,1.3084,-.402;2.1193,.831,.9083;-.3821,1.4036,.9736;-1.3756,1.5834,.072;-1.1845,1.8403,-1.4077;-2.8159,1.5697,.5008;-.6061,1.2069,2.4886;4.2344,-.6472,-1.0178;4.4401,2.8151,-1.3034;4.2368,-1.9023,-1.8988;-4.4736,-.2506,-.819;2.7138,-3.2573,.0277;-5.7425,-2.3783,-.2257;2.4886,-4.4499,.8341;2.4791,-.1009,-1.9237;1.4941,3.0629,-.7792;-1.3478,2.9009,-1.6322;-1.9339,1.2816,-1.9768;-3.4555,2.0986,-.2069;-2.9487,1.9707,1.5017;4.9701,2.078,-1.9135;3.6851,3.3195,-1.9183;5.1481,3.5538,-.9268;5.1646,-1.9176,-2.4772;3.3973,-1.9369,-2.5971;2.7631,-2.3826,.6847;1.8785,-3.1324,-.6678;-6.0264,-2.0296,.7692;-6.592,-2.8635,-.703;-4.9119,-3.083,-.1456;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C15H16N7O5S3(1-)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.069303" y3="-1.440659" z3="-1.938472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.669778" y3="0.327276" z3="0.976848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="-4.335132" y3="3.003648" z3="-0.741869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-3.457428" y3="-2.609455" z3="-0.052727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.251827" y3="-0.422124" z3="1.983588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="0.034281" y3="-1.947563" z3="3.424179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="1.785921" y3="-0.554179" z3="3.080312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="-4.908547" y3="-0.066713" z3="-0.071972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.644949" y3="-1.66053" z3="0.728726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-2.933517" y3="-0.545868" z3="-1.134862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.471904" y3="1.584723" z3="-0.65765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="4.748692" y3="-0.267985" z3="-1.530427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="6.069995" y3="1.444859" z3="-1.867507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="5.632499" y3="0.33736" z3="-2.367447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-2.584853" y3="5.069586" z3="1.730454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-1.058881" y3="-2.171129" z3="-0.577693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-2.504802" y3="-1.626744" z3="-0.267171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-1.867232" y3="-1.117935" z3="1.06939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="0.669845" y3="-1.489015" z3="1.192221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="1.697127" y3="-1.571813" z3="0.314722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="1.564961" y3="-1.81589" z3="-1.17362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="3.120285" y3="-1.450362" z3="0.782074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="0.838687" y3="-1.302888" z3="2.715711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.04523" y3="0.22089" z3="-0.888309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-3.963397" y3="-3.24088" z3="-1.235724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-4.126611" y3="1.487764" z3="-1.748415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.658517" y3="0.52118" z3="-0.462964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="-2.767292" y3="2.924955" z3="0.240003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="5.73604" y3="2.732553" z3="0.198748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="-2.659655" y3="4.116707" z3="1.071555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-2.229173" y3="-0.165914" z3="-1.755658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.021219" y3="-3.260996" z3="-0.63705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="1.819057" y3="-2.855632" z3="-1.410865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="2.2810" y3="-1.188386" z3="-1.713248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="3.818254" y3="-1.913071" z3="0.083215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.259621" y3="-1.857779" z3="1.779442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-4.535492" y3="-2.537596" z3="-1.847676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.154767" y3="-3.671657" z3="-1.838413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-4.618685" y3="-4.040905" z3="-0.890331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-5.037653" y3="1.439179" z3="-2.351059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-3.275186" y3="1.602549" z3="-2.423362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-2.762483" y3="2.037155" z3="0.881088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-1.907265" y3="2.880381" z3="-0.434791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="6.021846" y3="2.38952" z3="1.19507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="6.555439" y3="3.293133" z3="-0.247742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="4.849462" y3="3.366677" z3="0.268056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C15H16N7O5S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">454.3993999999998</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/15C.7N.5O.3S.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;9;10;11;12;13;14;15;4;5;6;7;8;1;2;3;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0S0S0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0693,-1.4407,-1.9385;3.6698,.3273,.9768;-4.3351,3.0036,-.7419;-3.4574,-2.6095,-.0527;-2.2518,-.4221,1.9836;.0343,-1.9476,3.4242;1.7859,-.5542,3.0803;-4.9085,-.0667,-.072;-.6449,-1.6605,.7287;-2.9335,-.5459,-1.1349;5.4719,1.5847,-.6576;4.7487,-.268,-1.5304;6.07,1.4449,-1.8675;5.6325,.3374,-2.3674;-2.5849,5.0696,1.7305;-1.0589,-2.1711,-.5777;-2.5048,-1.6267,-.2672;-1.8672,-1.1179,1.0694;.6698,-1.489,1.1922;1.6971,-1.5718,.3147;1.565,-1.8159,-1.1736;3.1203,-1.4504,.7821;.8387,-1.3029,2.7157;-4.0452,.2209,-.8883;-3.9634,-3.2409,-1.2357;-4.1266,1.4878,-1.7484;4.6585,.5212,-.463;-2.7673,2.925,.24;5.736,2.7326,.1987;-2.6597,4.1167,1.0716;-2.2292,-.1659,-1.7557;-1.0212,-3.261,-.6371;1.8191,-2.8556,-1.4109;2.281,-1.1884,-1.7132;3.8183,-1.9131,.0832;3.2596,-1.8578,1.7794;-4.5355,-2.5376,-1.8477;-3.1548,-3.6717,-1.8384;-4.6187,-4.0409,-.8903;-5.0377,1.4392,-2.3511;-3.2752,1.6025,-2.4234;-2.7625,2.0372,.8811;-1.9073,2.8804,-.4348;6.0218,2.3895,1.1951;6.5554,3.2931,-.2477;4.8495,3.3667,.2681;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1696596 0.0752686 0.0668683</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2535.15822375</scalar>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">118 119 120 121 122 123 124 125 126 127</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.146460 -0.119712 -0.089409 -0.087401 -0.074447 0.054671 0.069256 0.073879 0.074856 0.094044</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.886364 1.732584 2.317246 2.333436 2.401313 1.958608 1.864909 2.135196 1.907264 1.641031</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.519216429108D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1076.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-12-10T19:47:12.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-88.82520 -88.80781 -88.80353 -19.09293 -19.04712 -19.03659 -18.93757 -18.93132 -14.35450 -14.31687 -14.30567 -14.30174 -14.28897 -14.26938 -14.26419 -10.22838 -10.22004 -10.20120 -10.19795 -10.18650 -10.18183 -10.17638 -10.17028 -10.16772 -10.16163 -10.14090 -10.12791 -10.12698 -10.12005 -10.10308 -7.88588 -7.86700 -7.86524 -5.85155 -5.84769 -5.83953 -5.83253 -5.82996 -5.82781 -5.82706 -5.82211 -5.81993 -1.04932 -0.99440 -0.96157 -0.94689 -0.89028 -0.86884 -0.86611 -0.85303 -0.83362 -0.80884 -0.78054 -0.75781 -0.74327 -0.71294 -0.69942 -0.68907 -0.67591 -0.65199 -0.61708 -0.60488 -0.59319 -0.57463 -0.55216 -0.53815 -0.51697 -0.51474 -0.49586 -0.46479 -0.44911 -0.44373 -0.43726 -0.43259 -0.43082 -0.42470 -0.39896 -0.39598 -0.39232 -0.38527 -0.37989 -0.36992 -0.36561 -0.36352 -0.36012 -0.35518 -0.35359 -0.34267 -0.33788 -0.32803 -0.32656 -0.31986 -0.30591 -0.29859 -0.29040 -0.28908 -0.28678 -0.27440 -0.27234 -0.26667 -0.25873 -0.25579 -0.24920 -0.24824 -0.24328 -0.23742 -0.23267 -0.22596 -0.21523 -0.21271 -0.20923 -0.19998 -0.19854 -0.18170 -0.17032 -0.16091 -0.15544 -0.14646 -0.11971 -0.08941 -0.08740 -0.07445</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="420">0.05467 0.06926 0.07388 0.07486 0.09404 0.10375 0.10753 0.11414 0.11967 0.13109 0.14152 0.15165 0.16376 0.16977 0.17744 0.18349 0.18981 0.19123 0.19661 0.20772 0.20946 0.21568 0.21786 0.22309 0.22421 0.22947 0.23085 0.23532 0.24077 0.24200 0.24988 0.25477 0.25691 0.26057 0.27573 0.29304 0.29753 0.30814 0.31433 0.31829 0.33319 0.34495 0.36757 0.37254 0.37859 0.38511 0.39303 0.39886 0.41119 0.42808 0.43490 0.44221 0.44588 0.44981 0.45283 0.45818 0.46661 0.47483 0.47867 0.48092 0.49310 0.49922 0.50582 0.51780 0.52879 0.53517 0.55097 0.57143 0.58011 0.58660 0.58821 0.59369 0.59541 0.59786 0.60951 0.61306 0.62551 0.63067 0.63219 0.63529 0.64974 0.65098 0.65280 0.66341 0.66864 0.67420 0.67846 0.68263 0.69385 0.69838 0.70806 0.71868 0.72580 0.73371 0.74063 0.74578 0.74855 0.75539 0.75591 0.75958 0.76538 0.76732 0.77644 0.78297 0.79168 0.80292 0.80593 0.81110 0.81605 0.83065 0.83300 0.84280 0.84407 0.84967 0.85601 0.85859 0.86743 0.87574 0.87998 0.88385 0.88669 0.89302 0.89917 0.90242 0.90673 0.90938 0.91240 0.91794 0.92399 0.92680 0.93007 0.93608 0.94084 0.94556 0.95039 0.95860 0.96259 0.96698 0.97609 0.97658 0.98100 0.98887 0.99201 1.00495 1.01627 1.01759 1.02124 1.02549 1.03727 1.04488 1.04825 1.05626 1.05924 1.06473 1.07198 1.07828 1.08036 1.09074 1.09930 1.10117 1.10540 1.11468 1.12191 1.12419 1.12744 1.13775 1.14234 1.15941 1.16612 1.17923 1.19069 1.19702 1.20001 1.22332 1.22772 1.24036 1.24467 1.25419 1.26372 1.28896 1.30098 1.31227 1.32113 1.32568 1.33690 1.34107 1.34695 1.35225 1.37361 1.37553 1.39528 1.41257 1.42138 1.43084 1.43756 1.44993 1.45738 1.47340 1.49225 1.49868 1.50191 1.51168 1.52384 1.53664 1.53933 1.54740 1.57821 1.58765 1.59251 1.59609 1.60259 1.60977 1.62859 1.63279 1.63539 1.64694 1.67263 1.67589 1.69223 1.70717 1.73789 1.75648 1.76707 1.78071 1.79163 1.80031 1.80646 1.81746 1.82256 1.82756 1.83071 1.83687 1.84190 1.84695 1.86140 1.88064 1.88467 1.89763 1.91163 1.91640 1.92704 1.93410 1.94259 1.95132 1.95956 1.97063 1.97824 1.98145 1.99080 1.99942 2.00471 2.01143 2.01738 2.02330 2.02699 2.03126 2.04472 2.04952 2.05248 2.06452 2.07158 2.07307 2.08143 2.08359 2.08572 2.09267 2.09938 2.10238 2.11515 2.12650 2.13965 2.15080 2.15479 2.15983 2.16486 2.17097 2.17415 2.18249 2.18802 2.20093 2.20804 2.21214 2.23353 2.23948 2.24210 2.25124 2.25858 2.26271 2.27234 2.27850 2.28689 2.29318 2.30854 2.31453 2.32011 2.33256 2.35110 2.36861 2.37083 2.40316 2.40954 2.41173 2.41474 2.42763 2.43844 2.44941 2.46273 2.47797 2.48198 2.48515 2.48908 2.51510 2.52809 2.53489 2.54471 2.57165 2.58072 2.59259 2.60324 2.62005 2.62147 2.63587 2.65382 2.66471 2.67200 2.68132 2.68509 2.69884 2.70168 2.71375 2.72710 2.72894 2.74056 2.75498 2.75881 2.76150 2.76455 2.78626 2.80321 2.80946 2.81439 2.82848 2.83664 2.83757 2.85083 2.87527 2.88414 2.89383 2.90468 2.91159 2.91979 2.93432 2.95197 2.96781 2.96895 2.97516 2.98061 3.00377 3.01604 3.02886 3.05466 3.06937 3.08532 3.09817 3.11114 3.12173 3.16649 3.18314 3.20075 3.20594 3.21345 3.26334 3.27975 3.28263 3.31806 3.33193 3.36663 3.40853 3.41158 3.43249 3.45823 3.46250 3.47616 3.47727 3.49298 3.50208 3.50919 3.54472 3.57209 3.60119 3.61248 3.78680 3.98918 4.00679 4.01929 4.07745 4.10398 4.11081 4.14477 4.20492 4.23001 4.25783 4.27458 4.28605 4.32433 4.32895 4.37713 4.41287 4.45242 4.51193 4.52768 4.56051 4.59030 4.59737 4.62054 4.66556 4.73372 4.74436 4.82421 5.07098</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">118 119 120 121 122 123 124 125 126 127</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4ZZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4XX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">S S S O O O O O N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.043871 0.205086 0.160126 -0.473162 -0.457931 -0.576475 -0.593329 -0.472273 -0.491098 -0.572494 -0.306329 -0.366455 -0.093492 -0.107204 -0.472920 -0.071033 0.313220 0.637527 0.240573 0.036051 -0.392474 -0.376359 0.519755 0.596520 -0.071714 -0.428624 0.287116 -0.401862 -0.179111 0.354365 0.273945 0.139328 0.137625 0.172132 0.138634 0.178781 0.108407 0.093477 0.119084 0.163275 0.127991 0.234469 0.174270 0.154202 0.143081 0.151429</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2446 -0.4516 -12.0667</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.0777</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-253.2618 -216.8777 -252.7379</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">23.0243 38.2462 6.9257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.3027 24.0814 -11.7788 23.0243 38.2462 6.9257</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.0137 -190.3426 -111.5398 109.3947 -21.5580 71.3525 -103.0576 27.7958 -77.0069 29.4734</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15921.4269 -5949.6916 -3378.0015 540.3061 1241.5131 771.8402 -242.5220 142.0708 103.1742 -3202.8805 -3235.0997 -1557.4756 91.2070 222.8539 43.9230</array>
                  </list>
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