<?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 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-ORGANIC</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">TS19fix2046-2019-1946unfix</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-2019</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UM06L</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(conver=6,xqc,maxcyc=80)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(TS,calcFc,noeigen)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">iop(1/7=1000)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">um06l/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=methylcyclohexane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">5d</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">7f</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">integral=(acc2e=11,grid=ultrafine)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosym</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="4">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-0.89712"
                        y3="1.37579"
                        z3="0.74264"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.00216"
                        y3="0.12841"
                        z3="0.32658"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.95612"
                        y3="-1.17383"
                        z3="-0.08201"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.42273"
                        y3="2.8531"
                        z3="-0.1887"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.28787"
                        y3="1.8473"
                        z3="2.46167"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.46545"
                        y3="0.26851"
                        z3="0.2720"/>
                  <atom elementType="C"
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                        x3="-1.42558"
                        y3="-1.80875"
                        z3="-1.72301"/>
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                        id="a8"
                        x3="-1.29437"
                        y3="-2.5847"
                        z3="1.02525"/>
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                        id="a9"
                        x3="-4.01888"
                        y3="0.69377"
                        z3="-1.10688"/>
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                        id="a10"
                        x3="-5.39228"
                        y3="0.00558"
                        z3="-1.23481"/>
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                        id="a11"
                        x3="-5.65315"
                        y3="-0.63881"
                        z3="0.13171"/>
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                        x3="-4.25743"
                        y3="-0.98691"
                        z3="0.62961"/>
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                        z3="0.14781"/>
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                        z3="-0.74148"/>
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                        z3="-0.05276"/>
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                        y3="-1.95144"
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                        id="a18"
                        x3="3.39015"
                        y3="-2.36436"
                        z3="0.99317"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.39872"
                        y3="-1.25821"
                        z3="1.28547"/>
                  <atom elementType="Cr"
                        id="a20"
                        x3="1.07516"
                        y3="-0.01438"
                        z3="0.19296"/>
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                        x3="2.02701"
                        y3="1.86859"
                        z3="-0.74518"/>
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                        x3="-2.46015"
                        y3="3.12268"
                        z3="0.04562"/>
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                        x3="-0.78702"
                        y3="3.70765"
                        z3="0.07082"/>
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                        x3="-1.34074"
                        y3="2.68074"
                        z3="-1.26704"/>
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                        id="a25"
                        x3="-2.33682"
                        y3="2.14771"
                        z3="2.5742"/>
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                        id="a26"
                        x3="-1.0900"
                        y3="1.00616"
                        z3="3.13485"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.65874"
                        y3="2.68862"
                        z3="2.77378"/>
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                        id="a28"
                        x3="-3.72202"
                        y3="1.04232"
                        z3="1.01325"/>
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                        id="a29"
                        x3="-2.47366"
                        y3="-2.12957"
                        z3="-1.75694"/>
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                        id="a30"
                        x3="-1.25973"
                        y3="-1.05085"
                        z3="-2.4955"/>
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                        id="a31"
                        x3="-0.79618"
                        y3="-2.67504"
                        z3="-1.95719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.25248"
                        y3="-3.07525"
                        z3="0.82428"/>
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                        id="a33"
                        x3="-0.49664"
                        y3="-3.32698"
                        z3="0.89887"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.2831"
                        y3="-2.25052"
                        z3="2.0687"/>
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                        id="a35"
                        x3="-4.0874"
                        y3="1.78514"
                        z3="-1.18585"/>
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                        id="a36"
                        x3="-3.32931"
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                        z3="-1.8967"/>
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                        id="a37"
                        x3="-5.3550"
                        y3="-0.77131"
                        z3="-2.00944"/>
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                        id="a38"
                        x3="-6.1873"
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                        z3="-1.52956"/>
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                        id="a39"
                        x3="-6.11887"
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                        z3="0.81603"/>
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                        id="a40"
                        x3="-6.32087"
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                        z3="0.07823"/>
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                        id="a41"
                        x3="-3.87402"
                        y3="-1.84545"
                        z3="0.05856"/>
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                        id="a42"
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                        y3="-1.24315"
                        z3="1.69391"/>
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                        id="a43"
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                        y3="2.3953"
                        z3="-0.03597"/>
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                        id="a44"
                        x3="4.0340"
                        y3="1.34479"
                        z3="1.20814"/>
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                        id="a45"
                        x3="3.27051"
                        y3="0.35097"
                        z3="-1.52487"/>
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                        id="a46"
                        x3="1.53004"
                        y3="-1.54016"
                        z3="-0.08873"/>
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                        id="a47"
                        x3="6.42573"
                        y3="0.97136"
                        z3="0.32465"/>
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                        z3="-1.13097"/>
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                        x3="5.23195"
                        y3="-0.75655"
                        z3="1.6991"/>
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                        id="a50"
                        x3="6.48968"
                        y3="-1.34114"
                        z3="0.64039"/>
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                        id="a51"
                        x3="5.05907"
                        y3="-2.84953"
                        z3="-0.25813"/>
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                        id="a52"
                        x3="4.05209"
                        y3="-1.5681"
                        z3="-0.88841"/>
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                        id="a53"
                        x3="2.85126"
                        y3="-3.23215"
                        z3="0.58491"/>
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                        id="a54"
                        x3="3.84292"
                        y3="-2.70741"
                        z3="1.9378"/>
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                        id="a55"
                        x3="2.91312"
                        y3="-0.3736"
                        z3="1.72011"/>
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                        id="a56"
                        x3="1.64218"
                        y3="-1.59642"
                        z3="2.0139"/>
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                        id="a57"
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                        y3="2.73524"
                        z3="-0.08944"/>
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                        id="a58"
                        x3="1.31322"
                        y3="1.80939"
                        z3="-1.57116"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a52" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
               </bondArray>
               <formula concise="C17H37CrNP2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.13222199999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">4</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H21NP2.C8H15.Cr.H/c1-11(2)10(12(3)4)9-7-5-6-8-9;1-3-5-7-8-6-4-2;;/h9H,5-8H2,1-4H3;3H,1-2,4-8H2;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,8,10,11,9,12,6,2,1,3;21,19,14,18,13,17,15,16;20;46/E:(1,2,3,4)(5,6)(7,8)(11,12);;;/CRV:;1.3,2.3,3.3;;/rA:58PNP4CCCCCCCCCCC3CCCCCCrC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s3;s6;s9;s10;s6s11;;s13;s13;s15;s16;s17;s18;s3s19;s14;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s20;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=TS19fix2046-2019-1946unfix.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=TS19fix2046-2019-1946unfix.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=6</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p scf=(conver=6,xqc,maxcyc=80) opt=(TS,calcFc,noeigen) freq iop(1/7=1</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,7=1000,10=4,11=1,14=-1,18=20,26=4,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=133,74=-53,75=-5,116=2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=6,7=80,8=3,13=1,38=5,53=133,87=11/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11,87=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1,87=11/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,31=1,87=11/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,18=20,25=1,30=1,87=11/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,7=1000,10=4,11=1,14=-1,18=20,26=4/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,8=11,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=133,74=-53,75=-5,82=7,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=6,7=80,8=3,13=1,38=5,53=133,87=11/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1,87=11/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,7=1000,11=1,14=-1,18=20,26=4/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=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">TS19fix2046-2019-1946unfix</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">31 14 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 52 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">30.9737634 14.0030740 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 51.9405097 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 4 5 20 3 6 7 8 20 22 23 24 25 26 27 9 12 28 29 30 31 32 33 34 10 35 36 11 37 38 12 39 40 41 42 14 15 43 44 21 45 16 47 48 17 49 50 18 51 52 19 53 54 20 55 56 21 46 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.7176 1.8238 1.8248 2.4748 1.7196 1.471 1.8211 1.8251 2.355 1.0972 1.0962 1.0951 1.0969 1.0954 1.0959 1.5455 1.5268 1.1018 1.0966 1.0948 1.0961 1.095 1.097 1.0957 1.5415 1.0964 1.0974 1.5332 1.0977 1.0947 1.5222 1.099 1.0948 1.1001 1.0963 1.5009 1.5272 1.1006 1.103 1.3618 1.0936 1.5253 1.0976 1.1011 1.5391 1.1023 1.0972 1.5227 1.0973 1.1013 1.5139 1.1001 1.1023 2.1195 1.1118 1.1033 2.309 1.6169 1.0911 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">2 2 2 4 4 5 1 1 3 2 2 2 7 7 8 1 1 1 22 22 23 1 1 1 25 25 26 2 2 2 9 9 12 3 3 3 29 29 30 3 3 3 32 32 33 6 6 6 10 10 35 9 9 9 11 11 37 10 10 10 12 12 39 6 6 6 11 11 41 14 14 14 15 15 43 13 13 21 13 13 13 16 16 47 15 15 15 17 17 49 16 16 16 18 18 51 17 17 17 19 19 53 18 18 18 20 20 55 1 1 1 1 3 3 3 19 19 21 14 14 14 20 20 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">4 5 20 5 20 20 3 6 6 7 8 20 8 20 20 22 23 24 23 24 24 25 26 27 26 27 27 9 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 11 41 42 41 42 42 15 43 44 43 44 44 21 45 45 16 47 48 47 48 48 17 49 50 49 50 50 18 51 52 51 52 52 19 53 54 53 54 54 20 55 56 55 56 56 3 19 21 46 19 21 46 21 46 46 20 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="124">106.2099 106.1447 92.9219 102.1251 124.8397 121.6695 102.4839 125.4373 131.9464 108.7427 109.1791 97.1291 103.2616 119.9483 118.0092 111.2523 110.0859 110.7189 107.8318 108.6484 108.2024 111.8496 109.9891 110.103 108.6629 108.0291 108.1066 114.5533 115.4038 105.876 104.4462 108.8799 107.4041 112.1026 110.8181 108.6649 108.9942 108.1182 108.0218 113.3991 108.5672 109.8814 108.181 108.6878 107.9757 105.6795 111.1348 109.6291 112.5041 111.6162 106.3312 105.3825 110.1372 112.7684 109.7112 112.4735 106.3986 103.3934 110.5226 113.1217 109.5914 113.2219 106.9968 102.1794 109.8366 113.0803 109.1625 114.8169 107.6389 116.3476 106.3972 110.5487 108.7183 109.7148 104.368 124.0905 117.1459 118.1862 116.1741 107.4045 109.2597 108.109 109.8457 105.4838 116.7181 108.2892 107.7144 109.3972 109.0915 104.9885 113.6774 109.5234 110.6495 108.5606 108.8014 105.2686 113.6771 109.8654 108.69 109.1005 109.3259 105.8879 137.5783 110.722 110.6424 91.3469 95.2795 107.6406 67.3623 135.4645 87.7466 142.4659 108.0518 135.2031 75.979 115.5029 50.2339 125.6462 83.2874 121.1715 120.8204 111.5129 89.6368 116.0223</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="204">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="204">4 4 5 5 20 20 2 2 2 5 5 5 20 20 20 2 2 2 4 4 4 20 20 20 2 2 2 2 4 4 4 4 5 5 5 5 1 1 1 6 6 6 1 1 1 3 3 3 2 2 2 8 8 8 20 20 20 2 2 2 7 7 7 20 20 20 2 2 2 2 7 7 7 7 8 8 8 8 2 2 2 12 12 12 28 28 28 2 2 2 9 9 9 28 28 28 6 6 6 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 15 15 43 43 44 44 14 14 14 43 43 43 44 44 44 13 13 13 45 45 45 13 13 13 47 47 47 48 48 48 15 15 15 49 49 49 50 50 50 16 16 16 51 51 51 52 52 52 17 17 17 53 53 53 54 54 54 18 18 18 18 55 55 55 55 56 56 56 56 1 1 1 3 3 3 19 19 19 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="204">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="204">2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 20 20 20 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="204">3 6 3 6 3 6 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 19 21 46 3 19 21 46 3 19 21 46 7 8 20 7 8 20 9 12 28 9 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 19 21 46 1 19 21 46 1 19 21 46 10 35 36 10 35 36 10 35 36 11 41 42 11 41 42 11 41 42 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 6 41 42 6 41 42 6 41 42 21 45 21 45 21 45 16 47 48 16 47 48 16 47 48 20 57 58 20 57 58 17 49 50 17 49 50 17 49 50 18 51 52 18 51 52 18 51 52 19 53 54 19 53 54 19 53 54 20 55 56 20 55 56 20 55 56 1 3 21 46 1 3 21 46 1 3 21 46 14 57 58 14 57 58 14 57 58 14 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="204">130.3544 -45.8802 -121.473 62.2924 2.7254 -173.5093 57.6154 177.0917 -63.3101 -53.4013 66.075 -174.3269 163.1029 -77.4208 42.1774 -56.2771 64.5684 -176.3995 54.7888 175.6342 -65.3336 -160.2183 -39.3728 79.6594 -2.1048 -95.2496 139.6943 -15.2771 -114.1966 152.6586 27.6025 -127.3688 108.911 15.7662 -109.2899 95.7388 -127.8928 120.1138 -2.8827 47.9819 -64.0115 172.992 90.4436 -148.1841 -29.5426 -84.6109 36.7614 155.4028 -57.3471 64.6744 -176.7837 58.5269 -179.4517 -60.9098 -167.6355 -45.614 72.9279 71.1638 -168.5713 -50.6886 -44.3989 75.8659 -166.2513 -179.3338 -59.069 58.8138 2.116 134.6776 -59.1684 173.8891 118.5896 -108.8488 57.3052 -69.6374 -114.0857 18.4759 -175.3701 57.6874 147.0119 -90.6631 26.5911 19.8021 142.1272 -100.6187 -94.6881 27.6369 144.8911 -165.673 -49.8973 70.36 -38.9901 76.7856 -162.9571 76.5368 -167.6876 -47.4303 6.8708 -111.3887 129.925 -114.5729 127.1676 8.4813 125.9841 7.7245 -110.9617 -31.0666 86.1383 -153.913 87.4785 -155.3165 -35.3679 -154.309 -37.1041 82.8446 43.3509 -72.9138 166.1473 -74.5064 169.229 48.2901 166.1307 49.8661 -71.0728 -176.4788 -5.3713 -55.2111 115.8964 57.5289 -131.3635 -82.0768 156.7903 42.8434 157.8951 36.7622 -77.1847 44.3331 -76.7998 169.2534 -110.3435 0.7781 164.1099 78.6347 -170.2437 -6.9119 72.2773 -51.6372 -164.6859 -166.9661 69.1195 -43.9293 -52.3432 -176.2576 70.6937 -117.3296 121.0527 5.4443 6.0163 -115.6014 128.7902 120.3478 -1.2699 -116.8783 68.1579 -169.2713 -53.8349 -169.6903 -47.1194 68.317 -55.6257 66.9452 -177.6185 58.6305 -58.1929 -177.4513 -64.3606 178.816 59.5576 -179.7298 63.4468 -55.8116 161.6339 85.8729 -83.3597 32.9386 -74.9717 -150.7327 40.0347 156.3331 32.8823 -42.8787 147.8887 -95.8129 167.7129 46.795 -71.1798 -138.1839 100.8982 -17.0766 27.2145 -93.7034 148.3217 -30.7795 -151.6973 90.3278</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="204">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">348</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15051 NPrTT= 82322 LenC2= 13193 LenP2D= 42570.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 8 Len= 415</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 421 RedAO= T EigKep= 1.33D-03 NBF= 421</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 421 1.00D-06 EigRej= -1.00D+00 NBFU= 421</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 348</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="168">-0.03041 0.00029 0.00098 0.00117 0.00145 0.00181 0.00188 0.00238 0.00262 0.00347 0.00399 0.00424 0.00452 0.00561 0.00799 0.00834 0.00936 0.01025 0.01098 0.01364 0.01377 0.01475 0.01511 0.01573 0.01606 0.01733 0.01796 0.02066 0.02210 0.02419 0.02471 0.02831 0.03085 0.03369 0.03396 0.03452 0.03702 0.03768 0.03778 0.03837 0.03863 0.03869 0.03890 0.03897 0.03914 0.03934 0.03961 0.04030 0.04039 0.04103 0.04161 0.04188 0.04265 0.04291 0.04348 0.04545 0.04576 0.04683 0.04724 0.04899 0.05072 0.05228 0.05453 0.05584 0.05879 0.06011 0.06217 0.06354 0.06382 0.06423 0.06541 0.06680 0.07015 0.07094 0.07215 0.07412 0.07485 0.07623 0.07842 0.08217 0.08293 0.08974 0.09168 0.09364 0.09477 0.09539 0.10094 0.10579 0.10949 0.10981 0.11046 0.11090 0.11149 0.11472 0.11756 0.11856 0.11886 0.12049 0.12181 0.12243 0.12381 0.13076 0.13459 0.13628 0.14049 0.15220 0.16944 0.17971 0.19517 0.20584 0.20705 0.21084 0.21273 0.21339 0.21958 0.22157 0.22307 0.23545 0.24352 0.24387 0.27570 0.28144 0.28501 0.28911 0.29493 0.29729 0.29760 0.30500 0.30717 0.31058 0.31980 0.32231 0.32632 0.32644 0.32748 0.32954 0.33120 0.33270 0.33346 0.33370 0.33484 0.33491 0.33540 0.33677 0.33777 0.33887 0.34035 0.34167 0.34271 0.34401 0.34416 0.34459 0.34482 0.34518 0.34585 0.34693 0.34721 0.34747 0.34797 0.34832 0.34864 0.34888 0.34896 0.34923 0.35373 0.35521 0.39073 0.53410</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">5.347990193e-10</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-8.52039470e-08</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00071697 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="388">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204</array>
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                  <module cmlx:templateRef="preddelta">
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                  <module cmlx:templateRef="l103.optimizedparam">
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21</array>
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                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.7178 1.8241 1.8254 2.4603 1.7203 1.4707 1.8219 1.8263 2.3514 1.0972 1.0961 1.0951 1.097 1.0955 1.0959 1.5458 1.527 1.1018 1.0967 1.0948 1.0961 1.095 1.097 1.0958 1.5413 1.0964 1.0973 1.533 1.0979 1.0947 1.5222 1.0991 1.0949 1.1001 1.0963 1.5014 1.5272 1.1004 1.1035 1.3628 1.0937 1.5253 1.0976 1.1011 1.5391 1.1024 1.0972 1.5227 1.0971 1.1014 1.5161 1.1 1.1016 2.103 1.1122 1.1032 2.3053 1.6191 1.0909 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">2 2 2 4 4 5 1 1 3 2 2 2 7 7 8 1 1 1 22 22 23 1 1 1 25 25 26 2 2 2 9 9 12 3 3 3 29 29 30 3 3 3 32 32 33 6 6 6 10 10 35 9 9 9 11 11 37 10 10 10 12 12 39 6 6 6 11 11 41 14 14 14 15 15 43 13 13 21 13 13 13 16 16 47 15 15 15 17 17 49 16 16 16 18 18 51 17 17 17 19 19 53 18 18 18 20 20 55 1 1 1 1 3 3 3 19 19 21 14 14 14 20 20 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">4 5 20 5 20 20 3 6 6 7 8 20 8 20 20 22 23 24 23 24 24 25 26 27 26 27 27 9 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 11 41 42 41 42 42 15 43 44 43 44 44 21 45 45 16 47 48 47 48 48 17 49 50 49 50 50 18 51 52 51 52 52 19 53 54 53 54 54 20 55 56 55 56 56 3 19 21 46 19 21 46 21 46 46 20 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="124">105.9312 106.1047 93.1064 102.0228 125.1803 121.5 102.2147 125.5959 132.1433 108.5169 108.9079 96.9119 103.0118 120.8893 117.9084 111.2217 110.1637 110.7309 107.7881 108.6368 108.1965 111.7492 110.0737 110.1844 108.5825 108.0353 108.1149 114.4857 115.5401 105.8642 104.4894 108.7805 107.3921 112.0389 110.8831 108.6804 109.0034 108.0704 108.0436 113.3902 108.7587 109.8515 108.1258 108.6234 107.9407 105.6803 111.0993 109.7034 112.4312 111.6612 106.3233 105.3428 110.1338 112.7891 109.6681 112.5207 106.4142 103.3351 110.5023 113.1297 109.6134 113.263 107.0032 102.1753 109.8154 113.0791 109.1455 114.8688 107.6279 116.4372 106.4909 110.5174 108.7306 109.5946 104.3172 123.8717 117.1924 118.3101 116.144 107.4142 109.3174 108.0551 109.8586 105.4884 116.7803 108.2592 107.7545 109.3581 109.0541 104.9879 113.6107 109.5477 110.6274 108.5401 108.869 105.2927 113.4413 109.9922 108.8431 109.0612 109.3072 105.92 139.5935 110.3457 110.4775 89.1753 95.5859 107.6112 67.5339 135.7849 87.5145 143.0327 108.2192 134.2 77.0572 116.0913 47.4555 126.38 82.8311 121.1586 120.8237 111.9437 89.911 115.9667</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="203">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="203">4 4 5 5 20 20 2 2 2 5 5 5 20 20 20 2 2 2 4 4 4 20 20 20 2 2 2 2 4 4 4 4 5 5 5 5 1 1 1 6 6 6 1 1 1 3 3 3 2 2 2 8 8 8 20 20 20 2 2 2 7 7 7 20 20 20 2 2 2 2 7 7 7 7 8 8 8 8 2 2 2 12 12 12 28 28 28 2 2 2 9 9 9 28 28 28 6 6 6 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 15 15 43 43 44 44 14 14 14 43 43 43 44 44 44 13 13 13 45 45 45 13 13 13 47 47 47 48 48 48 15 15 15 49 49 49 50 50 50 16 16 16 51 51 51 52 52 52 17 17 17 53 53 53 54 54 54 18 18 18 18 55 55 55 55 56 56 56 56 1 1 1 3 3 3 19 19 19 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="203">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="203">2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 20 20 20 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="203">3 6 3 6 3 6 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 19 21 46 3 19 21 46 3 19 21 46 7 8 20 7 8 20 9 12 28 9 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 19 21 46 1 19 21 46 1 19 21 46 10 35 36 10 35 36 10 35 36 11 41 42 11 41 42 11 41 42 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 6 41 42 6 41 42 6 41 42 21 45 21 45 21 45 16 47 48 16 47 48 16 47 48 20 57 58 20 57 58 17 49 50 17 49 50 17 49 50 18 51 52 18 51 52 18 51 52 19 53 54 19 53 54 19 53 54 20 55 56 20 55 56 20 55 56 1 3 21 46 1 3 21 46 1 3 21 46 14 57 58 14 57 58 14 57 58 14 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="203">132.096 -45.6839 -119.9722 62.2479 4.1051 -173.6748 57.4008 176.8538 -63.4977 -53.4377 66.0153 -174.3362 163.0746 -77.4723 42.1762 -54.7216 66.0134 -174.8409 55.9855 176.7206 -64.1338 -158.7902 -38.0551 81.0905 -3.1753 -96.6239 137.4562 -20.9143 -115.1732 151.3782 25.4583 -132.9121 107.8678 14.4192 -111.5007 90.1288 -130.1925 118.3562 -4.3207 47.3727 -64.0786 173.2445 92.8044 -145.7076 -27.0098 -84.2686 37.2193 155.9171 -56.8142 65.221 -176.1624 58.5355 -179.4293 -60.8126 -167.1947 -45.1595 73.4571 70.8215 -168.8555 -50.9197 -44.2469 76.0761 -165.9881 179.8098 -59.8672 58.0686 3.1892 136.0651 -58.9328 172.3532 119.6322 -107.492 57.5102 -71.2039 -112.5063 20.3695 -174.6283 56.6577 146.6912 -91.0924 26.1767 19.3181 141.5344 -101.1965 -95.1361 27.0803 144.3494 -165.5009 -49.7554 70.4722 -38.7795 76.966 -162.8064 76.6497 -167.6048 -47.3772 7.4441 -110.7406 130.5424 -113.9141 127.9012 9.1841 126.6718 8.4871 -110.23 -31.5188 85.6708 -154.3813 86.9785 -155.8319 -35.884 -154.7883 -37.5987 82.3492 43.4975 -72.7341 166.3185 -74.3156 169.4528 48.5054 166.2714 50.0398 -70.9076 -176.1174 -5.3605 -54.7043 116.0526 58.011 -131.2321 -82.3062 156.6431 42.6571 157.4727 36.422 -77.5641 44.0273 -77.0234 168.9906 -110.4317 0.9195 163.977 78.9076 -169.7411 -6.6837 72.6512 -51.2318 -164.285 -166.6409 69.4761 -43.5771 -52.0352 -175.9182 71.0286 -117.2176 121.219 5.5796 6.1021 -115.4613 128.8993 120.3916 -1.1719 -116.8112 69.0898 -168.4624 -52.8316 -168.7868 -46.339 69.2918 -54.6693 67.7785 -176.5907 56.8748 -57.4512 -176.3282 -66.0872 179.5868 60.7098 178.5373 64.2112 -54.6658 162.5466 86.3508 -81.7275 34.8231 -76.153 -152.3488 39.5729 156.1235 31.4622 -44.7336 147.1881 -96.2613 167.5206 46.7539 -71.3728 -137.6313 101.602 -16.5247 26.4841 -94.2826 147.5907 -28.4607 -149.2274</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="203">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="57">1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31G*</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">20</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">1.4053450000e+01 1.1735218000e+01 5.9049150000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">8.8562400000e-01 -1.0301320000e+00 -8.2672900000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.6346650000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.6293100000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.7800000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.7705000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0000000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">5.1317664000e+01 9.3214980000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">2.9672000000e-02 -1.0127600000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">3.7411210000e+00 1.5102140000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">2.5774600000e-01 7.8591700000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.3795600000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.3408000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.6645000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">2.6781439000e+01 8.2316400000e+00 2.7816450000e+00 9.0367800000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">3.4970000000e-02 1.7219500000e-01 4.2703200000e-01 5.9293900000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.4925800000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.0000000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.5550000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.4000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.7120000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">16.3900000 7.4020000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">201.57888700 24.20574100</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">16.4500000 6.9620000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">125.02277400 16.47906600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">19.9300000 6.5980000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-20.82742100 -0.83436800</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="4">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-0.897119"
                                 y3="1.375794"
                                 z3="0.742636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.002163"
                                 y3="0.128408"
                                 z3="0.326582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.956115"
                                 y3="-1.173831"
                                 z3="-0.08201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.422732"
                                 y3="2.853097"
                                 z3="-0.188695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.287869"
                                 y3="1.847296"
                                 z3="2.461668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.46545"
                                 y3="0.268506"
                                 z3="0.272003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.425581"
                                 y3="-1.808745"
                                 z3="-1.723012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.294366"
                                 y3="-2.584695"
                                 z3="1.02525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.018884"
                                 y3="0.693767"
                                 z3="-1.106876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.392277"
                                 y3="0.005583"
                                 z3="-1.234811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.653148"
                                 y3="-0.638809"
                                 z3="0.131706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.25743"
                                 y3="-0.986905"
                                 z3="0.629605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.337552"
                                 y3="1.356006"
                                 z3="0.147812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.154736"
                                 y3="1.105166"
                                 z3="-0.741479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.542723"
                                 y3="0.439746"
                                 z3="-0.052757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.476856"
                                 y3="-0.919187"
                                 z3="0.636742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.50361"
                                 y3="-1.951444"
                                 z3="0.040046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.390153"
                                 y3="-2.364358"
                                 z3="0.993174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.398716"
                                 y3="-1.258208"
                                 z3="1.285465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cr"
                                 id="a20"
                                 x3="1.075163"
                                 y3="-0.014381"
                                 z3="0.19296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.027006"
                                 y3="1.868594"
                                 z3="-0.745177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.460153"
                                 y3="3.122682"
                                 z3="0.045624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.787017"
                                 y3="3.707653"
                                 z3="0.070816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.340738"
                                 y3="2.68074"
                                 z3="-1.267044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.336821"
                                 y3="2.14771"
                                 z3="2.574202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.090002"
                                 y3="1.006159"
                                 z3="3.134846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.658735"
                                 y3="2.688624"
                                 z3="2.77378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.722015"
                                 y3="1.042324"
                                 z3="1.013246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.473659"
                                 y3="-2.129566"
                                 z3="-1.756944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.259731"
                                 y3="-1.050851"
                                 z3="-2.495501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.796175"
                                 y3="-2.675036"
                                 z3="-1.957191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.252483"
                                 y3="-3.075246"
                                 z3="0.824282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.496639"
                                 y3="-3.326979"
                                 z3="0.898867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.283096"
                                 y3="-2.250516"
                                 z3="2.068697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.087401"
                                 y3="1.785139"
                                 z3="-1.185852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.329307"
                                 y3="0.369926"
                                 z3="-1.896695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.354997"
                                 y3="-0.771306"
                                 z3="-2.009437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.187296"
                                 y3="0.698009"
                                 z3="-1.529559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.118869"
                                 y3="0.084182"
                                 z3="0.816025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.320871"
                                 y3="-1.504824"
                                 z3="0.07823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.874017"
                                 y3="-1.84545"
                                 z3="0.058562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.199188"
                                 y3="-1.243149"
                                 z3="1.69391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.649564"
                                 y3="2.395298"
                                 z3="-0.035965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.034005"
                                 y3="1.344792"
                                 z3="1.208143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.270513"
                                 y3="0.350966"
                                 z3="-1.524867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.530044"
                                 y3="-1.540157"
                                 z3="-0.088732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.425729"
                                 y3="0.971359"
                                 z3="0.324647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.720074"
                                 y3="0.303665"
                                 z3="-1.13097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.231953"
                                 y3="-0.756547"
                                 z3="1.699098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.489684"
                                 y3="-1.341143"
                                 z3="0.640393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.059065"
                                 y3="-2.849529"
                                 z3="-0.258132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.052088"
                                 y3="-1.568102"
                                 z3="-0.888409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.851262"
                                 y3="-3.232152"
                                 z3="0.584907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.842921"
                                 y3="-2.707414"
                                 z3="1.937798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.913116"
                                 y3="-0.373604"
                                 z3="1.720109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.642182"
                                 y3="-1.596419"
                                 z3="2.013901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.929525"
                                 y3="2.735242"
                                 z3="-0.08944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.31322"
                                 y3="1.809393"
                                 z3="-1.571159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a50" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a52" order="S"/>
                           <bond atomRefs2="a17 a51" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a54" order="S"/>
                           <bond atomRefs2="a18 a53" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a55" order="S"/>
                           <bond atomRefs2="a19 a56" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a58" order="S"/>
                           <bond atomRefs2="a21 a57" order="S"/>
                        </bondArray>
                        <formula concise="C17H37CrNP2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.13222199999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H21NP2.C8H15.Cr.H/c1-11(2)10(12(3)4)9-7-5-6-8-9;1-3-5-7-8-6-4-2;;/h9H,5-8H2,1-4H3;3H,1-2,4-8H2;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,8,10,11,9,12,6,2,1,3;21,19,14,18,13,17,15,16;20;46/E:(1,2,3,4)(5,6)(7,8)(11,12);;;/CRV:;1.3,2.3,3.3;;/rA:58PNP4CCCCCCCCCCC3CCCCCCrC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s3;s6;s9;s10;s6s11;;s13;s13;s15;s16;s17;s18;s3s19;s14;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s20;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4814865 0.1277358 0.1145760</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-10.11790 -10.11779 -10.11676 -10.11616 -10.11365 -10.10856 -10.10608 -10.10418 -10.10012 -10.09476 -10.09373 -10.09351 -10.09250 -10.08658 -10.08609 -6.61149 -6.60949 -4.72445 -4.72240 -4.72099 -4.71921 -4.71777 -4.71551 -3.03181 -1.88202 -1.86318 -1.85853 -0.94347 -0.84655 -0.83318 -0.80226 -0.78609 -0.77057 -0.76588 -0.72873 -0.72458 -0.72260 -0.71794 -0.71398 -0.66175 -0.61655 -0.60867 -0.59764 -0.58191 -0.58042 -0.56432 -0.55257 -0.50511 -0.49883 -0.48804 -0.47625 -0.47212 -0.46797 -0.46446 -0.45736 -0.45524 -0.45499 -0.44834 -0.43824 -0.43630 -0.43562 -0.43411 -0.43020 -0.42451 -0.42019 -0.41179 -0.40837 -0.40459 -0.39563 -0.38769 -0.38355 -0.38287 -0.36970 -0.36499 -0.36396 -0.35707 -0.35166 -0.34874 -0.34296 -0.34154 -0.32858 -0.32673 -0.32182 -0.31633 -0.30872 -0.30521 -0.28030 -0.24102 -0.22942 -0.21976 -0.21516</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="325">-0.13635 -0.08820 -0.08432 -0.05168 -0.04986 -0.03739 -0.02013 -0.00818 -0.00533 0.00392 0.00714 0.01441 0.01884 0.03023 0.03723 0.04428 0.05085 0.05825 0.05974 0.06172 0.06830 0.07341 0.07593 0.07825 0.07959 0.08487 0.08853 0.09353 0.09649 0.09668 0.10246 0.10288 0.10753 0.11265 0.11575 0.11777 0.12055 0.12535 0.12739 0.13134 0.13233 0.13512 0.14164 0.14350 0.14468 0.15255 0.15351 0.15616 0.16201 0.16633 0.17291 0.18076 0.18179 0.18791 0.19181 0.19919 0.20249 0.20692 0.21762 0.22005 0.23087 0.23638 0.24378 0.24970 0.25413 0.25669 0.26795 0.27458 0.28449 0.29032 0.31750 0.34810 0.35882 0.36786 0.38001 0.38878 0.39997 0.41681 0.43185 0.45098 0.45733 0.47808 0.48416 0.49105 0.50238 0.50625 0.51065 0.51790 0.53012 0.53419 0.54806 0.55457 0.55884 0.56630 0.57319 0.57868 0.58761 0.59027 0.59830 0.60409 0.60669 0.61096 0.61569 0.62221 0.62432 0.62931 0.63209 0.64101 0.65165 0.65326 0.66088 0.66969 0.67392 0.67470 0.68519 0.69171 0.69748 0.70645 0.71467 0.72271 0.73512 0.73974 0.75107 0.76064 0.76856 0.77056 0.77562 0.78037 0.78508 0.79176 0.79512 0.80175 0.80662 0.80938 0.81246 0.81432 0.82152 0.82529 0.82999 0.83342 0.83672 0.83888 0.84235 0.84517 0.85202 0.85275 0.85416 0.86225 0.86826 0.87023 0.87594 0.87715 0.88378 0.88694 0.89219 0.89769 0.89981 0.90341 0.90972 0.91041 0.91560 0.91903 0.92671 0.93907 0.94442 0.95493 0.95918 0.96210 0.96895 0.97079 0.98063 0.98752 1.00361 1.01160 1.02731 1.03541 1.04383 1.05969 1.07217 1.08522 1.09615 1.10554 1.15711 1.17874 1.19768 1.21680 1.23341 1.25636 1.27260 1.30181 1.30480 1.34553 1.35038 1.38242 1.39876 1.41839 1.43173 1.43396 1.45354 1.46165 1.47258 1.48835 1.51081 1.54035 1.56581 1.56629 1.57686 1.58903 1.59029 1.59883 1.60460 1.61714 1.63409 1.64504 1.66006 1.67668 1.69274 1.69562 1.70810 1.71806 1.73334 1.74499 1.75900 1.75986 1.77066 1.77505 1.78028 1.78602 1.79442 1.80951 1.82030 1.83101 1.83789 1.84272 1.84821 1.85498 1.86998 1.87410 1.88692 1.90011 1.91029 1.91541 1.92842 1.93412 1.94697 1.95652 1.97150 1.98808 1.99068 2.00050 2.00474 2.00634 2.02007 2.02357 2.04112 2.07552 2.07662 2.08997 2.11406 2.12196 2.12690 2.12980 2.13107 2.13989 2.14293 2.14954 2.15557 2.15975 2.16319 2.16659 2.17608 2.18539 2.20476 2.21751 2.22418 2.23695 2.24608 2.26913 2.27717 2.30807 2.31433 2.31719 2.33700 2.34016 2.37898 2.38192 2.40431 2.41662 2.43294 2.48644 2.49951 2.53193 2.58940 2.60238 2.63789 2.63952 2.67176 2.67825 2.71703 2.75793 2.76245 2.80731 2.84662 2.86537 2.88784 6.86088 6.86421 6.86603 6.86792 6.87090 6.87334 6.88069 6.88780 6.89000 6.90206 6.90909 6.91235 6.92676 6.95250 6.96010 7.00708 30.94799 31.13960 31.22865 45.10660</array>
                  <array dataType="xsd:double" dictRef="g:betaocc" size="93">-76.86222 -76.85903 -14.25538 -10.15099 -10.13538 -10.11840 -10.11777 -10.11669 -10.11619 -10.11352 -10.10862 -10.10851 -10.10418 -10.10008 -10.09476 -10.09372 -10.09331 -10.09249 -10.08655 -10.08610 -6.61181 -6.60970 -4.72486 -4.72265 -4.72137 -4.71946 -4.71861 -4.71605 -2.86817 -1.73780 -1.72820 -1.68929 -0.94349 -0.84659 -0.83143 -0.80228 -0.78632 -0.77055 -0.76627 -0.72863 -0.72447 -0.72245 -0.71802 -0.71531 -0.66262 -0.61656 -0.60844 -0.59796 -0.58061 -0.57951 -0.56441 -0.55251 -0.50508 -0.49898 -0.48698 -0.47616 -0.47094 -0.46769 -0.46373 -0.45732 -0.45525 -0.45431 -0.44828 -0.43770 -0.43613 -0.43560 -0.43401 -0.43014 -0.42440 -0.41961 -0.41144 -0.40779 -0.40440 -0.39363 -0.38724 -0.38274 -0.38147 -0.36941 -0.36418 -0.36182 -0.35701 -0.35165 -0.34546 -0.34247 -0.33943 -0.32856 -0.32511 -0.32113 -0.31255 -0.30319 -0.29438 -0.27901 -0.20473</array>
                  <array dataType="xsd:double" dictRef="g:betavirt" size="328">-0.14124 -0.11985 -0.09948 -0.08821 -0.06225 -0.05917 -0.04934 -0.03468 -0.03336 -0.01841 -0.00939 -0.00224 0.00278 0.00952 0.01891 0.02228 0.03032 0.03605 0.04485 0.05171 0.05766 0.05934 0.06479 0.06938 0.07032 0.07649 0.07855 0.08061 0.08647 0.08810 0.09315 0.09612 0.09907 0.10140 0.10377 0.10994 0.11334 0.11535 0.11763 0.12049 0.12670 0.12835 0.13140 0.13268 0.13473 0.14135 0.14421 0.14461 0.15060 0.15506 0.15780 0.16296 0.16565 0.17307 0.17783 0.18476 0.18781 0.19115 0.19911 0.20256 0.20742 0.21914 0.21938 0.23295 0.23496 0.23824 0.24356 0.25228 0.25751 0.26161 0.27672 0.27925 0.29021 0.31625 0.34596 0.35619 0.36604 0.37486 0.39185 0.39977 0.41915 0.43082 0.44870 0.45409 0.47673 0.48521 0.49110 0.50230 0.50610 0.51079 0.51723 0.53026 0.53364 0.54770 0.55266 0.55895 0.56623 0.57360 0.57910 0.58536 0.58925 0.59734 0.60365 0.60691 0.61083 0.61467 0.62268 0.62400 0.62896 0.63082 0.64219 0.65115 0.65502 0.66065 0.66893 0.67294 0.67517 0.68508 0.69146 0.69723 0.70719 0.71576 0.72233 0.73588 0.73963 0.75100 0.76009 0.76817 0.77074 0.77590 0.77813 0.78526 0.79311 0.79515 0.80190 0.80620 0.80947 0.81217 0.81459 0.82163 0.82493 0.83015 0.83437 0.83636 0.83930 0.84251 0.84533 0.85131 0.85284 0.85360 0.86254 0.86866 0.87062 0.87570 0.87700 0.88344 0.88611 0.89320 0.89739 0.90074 0.90397 0.90880 0.91083 0.91570 0.91885 0.92595 0.93857 0.94340 0.95583 0.96028 0.96385 0.96840 0.97304 0.98109 0.98537 1.00274 1.01079 1.02822 1.03620 1.04963 1.05988 1.07319 1.09085 1.09467 1.10607 1.15710 1.18129 1.19904 1.21598 1.23148 1.25447 1.27380 1.30114 1.30405 1.34530 1.34949 1.38806 1.40219 1.42062 1.43353 1.44727 1.45466 1.46748 1.47667 1.48798 1.51054 1.54095 1.56615 1.57187 1.57740 1.59238 1.59694 1.60617 1.62012 1.62507 1.64055 1.64765 1.66282 1.68843 1.69567 1.70563 1.71571 1.72792 1.74053 1.75090 1.76350 1.76973 1.77265 1.78473 1.78753 1.79359 1.80279 1.81338 1.82685 1.84188 1.84784 1.85076 1.85941 1.86766 1.87938 1.88636 1.89441 1.91068 1.91950 1.92425 1.93067 1.95088 1.95194 1.95924 1.98886 1.99385 1.99544 2.00468 2.01004 2.01711 2.02369 2.03031 2.04778 2.07605 2.08221 2.09172 2.11641 2.12324 2.12719 2.13098 2.13478 2.14245 2.14505 2.14964 2.15692 2.16056 2.16455 2.17355 2.17672 2.18901 2.20494 2.22035 2.22341 2.23769 2.24922 2.26925 2.27875 2.31133 2.31461 2.31792 2.33794 2.34323 2.37935 2.38518 2.41235 2.42063 2.43484 2.49030 2.49962 2.53223 2.59103 2.60241 2.63938 2.63996 2.67264 2.67825 2.71734 2.75890 2.77370 2.81744 2.84892 2.87396 2.90357 6.95082 6.95303 6.96456 6.96909 6.97265 6.97878 6.97960 6.98341 6.98583 6.99889 7.01099 7.01649 7.02114 7.04079 7.04971 7.09159 30.54737 30.78114 30.88064 44.34008</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1520 1.5526 1.2081</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9156</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.1591 -133.8280 -146.0952</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0701 -0.1808 3.4694</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.5350 -3.1339 -15.4011 2.0701 -0.1808 3.4694</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.1304 48.9308 -71.7191 -11.9729 16.8953 -21.3887 -8.7091 15.7288 -16.3325 -5.7462</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9184.8288 -2153.6936 -1067.4459 149.1474 -185.3980 139.6889 51.5410 -231.8787 36.3786 -1956.3295 -1863.4975 -544.3024 22.8173 -64.9484 42.8536</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="4">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-0.883693"
                                 y3="1.358879"
                                 z3="0.764003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.996517"
                                 y3="0.132207"
                                 z3="0.308247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.953289"
                                 y3="-1.178385"
                                 z3="-0.08337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.401159"
                                 y3="2.861914"
                                 z3="-0.130759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.283667"
                                 y3="1.788641"
                                 z3="2.492412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.458252"
                                 y3="0.282289"
                                 z3="0.246911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.434321"
                                 y3="-1.833533"
                                 z3="-1.71388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.307595"
                                 y3="-2.573209"
                                 z3="1.041057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.002636"
                                 y3="0.691166"
                                 z3="-1.140844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.377043"
                                 y3="0.005147"
                                 z3="-1.267829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.653277"
                                 y3="-0.607779"
                                 z3="0.109858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.263895"
                                 y3="-0.959278"
                                 z3="0.622705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.316808"
                                 y3="1.359857"
                                 z3="0.124625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.12876"
                                 y3="1.095709"
                                 z3="-0.754539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.527789"
                                 y3="0.451647"
                                 z3="-0.077801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.478626"
                                 y3="-0.900842"
                                 z3="0.625683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.515462"
                                 y3="-1.9507"
                                 z3="0.043535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.408917"
                                 y3="-2.362768"
                                 z3="1.005031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.396074"
                                 y3="-1.264998"
                                 z3="1.265028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cr"
                                 id="a20"
                                 x3="1.073829"
                                 y3="-0.021693"
                                 z3="0.20264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.999969"
                                 y3="1.859323"
                                 z3="-0.755702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.439438"
                                 y3="3.126851"
                                 z3="0.105069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.766406"
                                 y3="3.708809"
                                 z3="0.154474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.313787"
                                 y3="2.718271"
                                 z3="-1.212827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.338098"
                                 y3="2.068355"
                                 z3="2.608161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.074078"
                                 y3="0.93762"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.670032"
                                 y3="2.634111"
                                 z3="2.823545">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.710791"
                                 y3="1.071161"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.486352"
                                 y3="-2.142363"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.261836"
                                 y3="-1.090643"
                                 z3="-2.499307">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.816781"
                                 y3="-2.711584"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.270645"
                                 y3="-3.056043"
                                 z3="0.844744">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.518551"
                                 y3="-3.326907"
                                 z3="0.927743">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.295736"
                                 y3="-2.225707"
                                 z3="2.08028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.069248"
                                 y3="1.781662"
                                 z3="-1.233053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.309488"
                                 y3="0.357287"
                                 z3="-1.923188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.334273"
                                 y3="-0.789657"
                                 z3="-2.024028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.166576"
                                 y3="0.693232"
                                 z3="-1.586569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.115471"
                                 y3="0.134479"
                                 z3="0.775748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.329922"
                                 y3="-1.46763"
                                 z3="0.070205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.884976"
                                 y3="-1.831312"
                                 z3="0.069343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.213526"
                                 y3="-1.196952"
                                 z3="1.691796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.620111"
                                 y3="2.40063"
                                 z3="-0.064489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.020944"
                                 y3="1.350714"
                                 z3="1.187683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.242894"
                                 y3="0.33753"
                                 z3="-1.534522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.557189"
                                 y3="-1.550631"
                                 z3="-0.021143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.409527"
                                 y3="0.993457"
                                 z3="0.28789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.698073"
                                 y3="0.306521"
                                 z3="-1.155888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.234346"
                                 y3="-0.729502"
                                 z3="1.686895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.495772"
                                 y3="-1.312117"
                                 z3="0.631476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.079411"
                                 y3="-2.846813"
                                 z3="-0.243976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.05861"
                                 y3="-1.583356"
                                 z3="-0.888942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.885908"
                                 y3="-3.249884"
                                 z3="0.618514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.8638"
                                 y3="-2.672125"
                                 z3="1.959418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.902109"
                                 y3="-0.358615"
                                 z3="1.664264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.656431"
                                 y3="-1.592113"
                                 z3="2.015335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.908997"
                                 y3="2.73318"
                                 z3="-0.109059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.280118"
                                 y3="1.793767"
                                 z3="-1.575952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a50" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a52" order="S"/>
                           <bond atomRefs2="a17 a51" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a54" order="S"/>
                           <bond atomRefs2="a18 a53" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a55" order="S"/>
                           <bond atomRefs2="a19 a56" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a58" order="S"/>
                           <bond atomRefs2="a21 a57" order="S"/>
                        </bondArray>
                        <formula concise="C17H37CrNP2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.13222199999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H21NP2.C8H15.Cr.H/c1-11(2)10(12(3)4)9-7-5-6-8-9;1-3-5-7-8-6-4-2;;/h9H,5-8H2,1-4H3;3H,1-2,4-8H2;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,8,10,11,9,12,6,2,1,3;21,19,14,18,13,17,15,16;20;46/E:(1,2,3,4)(5,6)(7,8)(11,12);;;/CRV:;1.3,2.3,3.3;;/rA:58PNP4CCCCCCCCCCC3CCCCCCrC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s3;s6;s9;s10;s6s11;;s13;s13;s15;s16;s17;s18;s3s19;s14;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s20;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4818137 0.1279128 0.1149819</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 448 448 448 448 448 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15051 NPrTT= 82322 LenC2= 13201 LenP2D= 42604.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 8 Len= 415</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 421 RedAO= T EigKep= 1.31D-03 NBF= 421</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 421 1.00D-06 EigRej= -1.00D+00 NBFU= 421</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 448 448 448 448 448 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.66385472217</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.68905979410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.025205071928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.25007582215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.438983971948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.57796684325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.327891021094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1493.98231634959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.404349506344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.19688134712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214564997529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.21592502288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019043675760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22593805874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010013035858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22678950960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000851450866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22699582317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206313567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22703118719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035364020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22704684033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015653144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22705091671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004076379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22705117659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22705130816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131564</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1494.22705131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">3.8485</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.446735295133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.257065296197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.923797936556e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      637722 IEndB=      637722 NGot=   402653184 MDV=   402230415</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402230415 LenY=   402022023</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-06 within  80 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8485</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0240, EpsInf= 2.0252)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402651758 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 6.17D-14 1.00D-09 XBig12= 3.08D-01 1.75D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 6.17D-14 1.00D-09 XBig12= 6.22D-01 1.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 6.17D-14 1.00D-09 XBig12= 5.00D-03 7.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 6.17D-14 1.00D-09 XBig12= 6.93D-05 6.55D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 4 Test12= 6.17D-14 1.00D-09 XBig12= 2.82D-07 2.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 5 Test12= 6.17D-14 1.00D-09 XBig12= 8.64D-10 1.27D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 6 Test12= 6.17D-14 1.00D-09 XBig12= 3.23D-12 6.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 6.17D-14 1.00D-09 XBig12= 1.02D-14 5.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.77D-16</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1084 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">501.769 -21.404 471.782 6.643 -4.922 395.334</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="58">P N P C C C C C C C C C C C C C C C C Cr C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="58">31 14 31 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 53 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.08918 -0.01487 -0.13850 0.00525 -0.00122 -0.00437 0.00336 0.00574 0.00108 -0.00003 -0.00016 0.00008 -0.00280 0.01931 0.00044 0.00006 0.00054 0.00917 -0.08756 0.00016 -0.01398 0.00036 -0.00007 0.00001 -0.00058 0.00026 0.00013 -0.00006 -0.00039 0.00023 -0.00016 0.00047 -0.00022 0.00003 -0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00322 0.00327 -0.00112 -0.02478 0.00007 -0.00008 -0.00014 -0.00002 0.00006 -0.00010 -0.00051 -0.00332 0.00101 0.01007 0.00249 0.00543</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-53.84089 -1.60106 -83.61468 1.96704 -0.45550 -1.63831 1.26012 2.15090 0.40575 -0.00994 -0.06143 0.02976 -1.04888 7.23747 0.16670 0.02396 0.20074 3.43662 -32.80992 -0.01355 -5.23973 0.53743 -0.10942 0.01585 -0.87048 0.38960 0.18672 -0.08488 -0.58561 0.34875 -0.24294 0.70635 -0.33361 0.04584 -0.01987 -0.05951 0.00246 0.06410 -0.00869 -0.03998 -0.03321 -0.00991 4.79154 4.87234 -1.67296 -36.91581 0.09698 -0.11319 -0.20370 -0.03379 0.09459 -0.15145 -0.75916 -4.94722 1.49783 15.00393 3.71475 8.08946</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-19.21177 -0.57130 -29.83580 0.70189 -0.16253 -0.58459 0.44964 0.76749 0.14478 -0.00355 -0.02192 0.01062 -0.37427 2.58251 0.05948 0.00855 0.07163 1.22627 -11.70740 -0.00484 -1.86967 0.19177 -0.03904 0.00565 -0.31061 0.13902 0.06663 -0.03029 -0.20896 0.12444 -0.08669 0.25204 -0.11904 0.01636 -0.00709 -0.02123 0.00088 0.02287 -0.00310 -0.01427 -0.01185 -0.00354 1.70974 1.73857 -0.59696 -13.17248 0.03460 -0.04039 -0.07268 -0.01206 0.03375 -0.05404 -0.27089 -1.76529 0.53446 5.35377 1.32551 2.88652</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-17.95939 -0.53406 -27.89086 0.65613 -0.15194 -0.54648 0.42033 0.71746 0.13534 -0.00332 -0.02049 0.00993 -0.34987 2.41416 0.05560 0.00799 0.06696 1.14633 -10.94421 -0.00452 -1.74779 0.17927 -0.03650 0.00529 -0.29036 0.12996 0.06228 -0.02831 -0.19534 0.11633 -0.08104 0.23561 -0.11128 0.01529 -0.00663 -0.01985 0.00082 0.02138 -0.00290 -0.01334 -0.01108 -0.00331 1.59829 1.62524 -0.55804 -12.31379 0.03235 -0.03776 -0.06795 -0.01127 0.03155 -0.05052 -0.25323 -1.65021 0.49962 5.00477 1.23911 2.69835</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="58">-0.056023 0.011381 -0.078891 0.000504 0.002573 0.003416 0.002205 -0.000949 0.005221 0.003010 0.002642 0.005139 0.016141 -0.000758 0.010406 0.008273 0.007015 0.003575 0.025390 -0.663040 -0.024268 0.003425 -0.002326 0.001183 0.002320 0.000140 -0.002829 0.006411 0.003637 0.001967 -0.002557 0.002806 -0.004540 0.001007 0.003790 0.005606 0.002267 0.001932 0.002261 0.001893 0.004620 0.004116 0.005813 0.013791 0.012585 -0.071547 0.005714 0.007923 0.006492 0.004228 0.002967 0.010717 -0.002134 0.001533 0.027975 -0.020947 -0.012347 -0.024432</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="58">0.015654 -0.025541 0.007246 0.008259 0.000543 -0.002102 -0.000552 0.009300 -0.003562 -0.001589 -0.001354 -0.002517 -0.006689 -0.016546 -0.005178 -0.003385 -0.000360 0.007475 0.064727 -1.018750 0.033743 0.001011 0.008752 0.002855 -0.001248 -0.006200 0.002004 -0.003162 -0.001346 -0.006289 0.003920 0.001691 0.012001 0.000996 -0.001631 -0.003898 -0.001293 -0.001017 -0.001162 -0.000893 -0.001824 -0.002137 0.000147 -0.007764 -0.013027 0.150556 -0.002825 -0.004324 -0.003850 -0.001845 0.000632 -0.002241 0.009425 0.001088 -0.033875 0.014191 0.028146 0.018977</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="58">0.040369 0.014159 0.071645 -0.008763 -0.003116 -0.001314 -0.001653 -0.008351 -0.001659 -0.001421 -0.001288 -0.002622 -0.009453 0.017304 -0.005228 -0.004888 -0.006655 -0.011049 -0.090117 1.681789 -0.009476 -0.004436 -0.006427 -0.004038 -0.001072 0.006060 0.000825 -0.003250 -0.002291 0.004321 -0.001363 -0.004497 -0.007461 -0.002004 -0.002159 -0.001708 -0.000974 -0.000915 -0.001099 -0.001000 -0.002796 -0.001980 -0.005961 -0.006026 0.000441 -0.079009 -0.002889 -0.003599 -0.002643 -0.002383 -0.003599 -0.008476 -0.007292 -0.002620 0.005900 0.006756 -0.015799 0.005455</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="58">0.044067 -0.000043 -0.063082 -0.014175 -0.007862 0.000374 0.011211 0.015452 -0.001576 0.000148 0.000435 0.001570 0.012273 0.069997 0.000776 -0.003570 -0.008992 -0.018642 -0.014460 0.407522 -0.000600 -0.006328 -0.007161 -0.010060 -0.004229 -0.004073 -0.005540 -0.002093 0.005133 0.005544 0.007372 0.006946 0.008364 0.010128 -0.002068 -0.000640 0.000500 -0.000258 -0.000019 0.000611 0.002912 0.001583 0.008571 0.010982 0.010057 -0.068233 0.001162 -0.000069 -0.002958 -0.001988 -0.005161 -0.012821 -0.008770 -0.006125 -0.018520 -0.020242 0.014169 0.007909</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="58">-0.001453 0.006461 0.000291 0.002323 -0.006681 0.000366 0.008287 -0.003845 0.003219 0.000928 0.000000 -0.000506 -0.000151 -0.075228 0.000162 0.002094 0.000099 0.001086 -0.062055 -0.468063 0.014174 -0.000092 0.000237 0.005003 -0.004874 -0.011226 -0.005195 -0.001662 0.004382 0.011774 0.005005 -0.000931 -0.001384 -0.007553 0.001624 0.004112 0.001210 0.000674 -0.000296 0.000039 0.000319 -0.001773 0.000045 0.009257 -0.030761 -0.027535 0.000544 -0.002998 0.004757 0.000841 -0.000544 -0.005896 0.000445 0.003769 0.035836 0.020737 -0.000619 -0.005719</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="58">-0.006146 -0.012183 -0.004623 -0.004168 0.005574 -0.000510 0.007768 -0.007739 -0.000963 -0.000005 -0.000053 -0.000163 -0.000841 -0.078136 0.000199 -0.000571 -0.001799 -0.002021 0.001640 -0.689444 -0.016158 -0.000195 -0.000091 -0.005552 0.002864 0.005475 0.007359 -0.000141 0.002638 0.005397 0.007599 -0.001084 -0.003225 -0.007403 -0.000508 -0.000239 0.000169 -0.000065 -0.000019 -0.000005 0.000041 -0.000417 0.000289 0.004664 0.000810 0.032728 0.000071 -0.000038 -0.001167 -0.000222 0.000324 0.003766 -0.002377 -0.004490 -0.013643 -0.034635 -0.005254 -0.038214</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9027 -0.4301 -0.0113 0.3518 0.7227 0.595 -0.2477 -0.5411 0.8036</matrix>
                     <vector3 dictRef="g:coupling.au">-0.077 0.032 0.045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.646 6.928 9.719</vector3>
                     <vector3 dictRef="g:coupling.g">-5.94 2.472 3.468</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.553 2.311 3.242</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0433 0.9599 0.2771 0.8484 0.1817 -0.4971 0.5275 -0.2136 0.8222</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0291 0.0076 0.0215</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.121 0.293 0.828</vector3>
                     <vector3 dictRef="g:coupling.g">-0.4 0.104 0.295</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.374 0.098 0.276</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8841 0.4672 0.0103 -0.4643 0.8757 0.1322 0.0527 -0.1217 0.9912</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1122 0.04 0.0722</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.261 8.647 15.614</vector3>
                     <vector3 dictRef="g:coupling.g">-8.657 3.085 5.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.093 2.884 5.208</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6402 0.5873 0.4952 -0.4852 -0.1907 0.8534 -0.5956 0.7866 -0.1629</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0092 0.0199</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.436 -1.228 2.665</vector3>
                     <vector3 dictRef="g:coupling.g">-0.513 -0.438 0.951</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.479 -0.41 0.889</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4433 -0.1742 0.8793 0.593 0.7926 -0.1419 0.6722 -0.5843 -0.4547</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0063 0.0139</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.018 -0.85 1.869</vector3>
                     <vector3 dictRef="g:coupling.g">-0.363 -0.303 0.667</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.34 -0.284 0.623</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0856 0.8896 0.4486 -0.0349 -0.4527 0.891 0.9957 0.0606 0.0698</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0011 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.321 -0.143 0.465</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.051 0.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.048 0.155</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6193 0.7783 -0.1033 -0.4419 -0.2368 0.8652 0.649 0.5815 0.4906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 -0.008 0.0185</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.409 -1.075 2.485</vector3>
                     <vector3 dictRef="g:coupling.g">-0.503 -0.384 0.887</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.47 -0.359 0.829</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6184 -0.6046 -0.5021 0.5556 -0.1155 0.8234 0.5558 0.7881 -0.2644</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0099 0.0228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.736 -1.323 3.059</vector3>
                     <vector3 dictRef="g:coupling.g">-0.619 -0.472 1.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.579 -0.441 1.02</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0474 0.9439 0.3268 -0.4029 -0.2813 0.8709 0.914 -0.173 0.367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0028 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.533 -0.381 0.914</vector3>
                     <vector3 dictRef="g:coupling.g">-0.19 -0.136 0.326</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 -0.127 0.305</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.171 0.6329 0.7551 0.1018 0.7736 -0.6254 0.98 0.0301 0.1967</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.219 -0.21 0.43</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.075 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.07 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.099 0.9248 0.3674 0.0406 -0.3652 0.93 0.9943 0.107 -0.0014</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.191 -0.17 0.361</vector3>
                     <vector3 dictRef="g:coupling.g">-0.068 -0.061 0.129</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.057 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1644 0.9362 0.3106 0.1209 -0.2934 0.9483 0.979 0.1934 -0.065</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0026 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.382 -0.354 0.736</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.126 0.263</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 -0.118 0.245</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3835 0.8892 0.2496 0.1134 -0.2229 0.9682 0.9166 0.3996 -0.0153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0093 0.0215</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.64 -1.245 2.884</vector3>
                     <vector3 dictRef="g:coupling.g">-0.585 -0.444 1.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.547 -0.415 0.962</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3747 0.8459 0.3795 0.737 0.0235 0.6755 -0.5625 -0.5328 0.6322</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0826 -0.0675 0.1501</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.084 -9.056 20.14</vector3>
                     <vector3 dictRef="g:coupling.g">-3.955 -3.231 7.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.697 -3.021 6.718</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0266 -0.6935 0.7199 -0.0434 0.7187 0.6939 0.9987 0.0497 0.0109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.005 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.727 -0.675 1.402</vector3>
                     <vector3 dictRef="g:coupling.g">-0.259 -0.241 0.5</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.242 -0.225 0.468</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1485 0.0189 0.9887 0.2679 0.9632 0.0218 0.9519 -0.2681 0.1481</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0044 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.7 -0.589 1.289</vector3>
                     <vector3 dictRef="g:coupling.g">-0.25 -0.21 0.46</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.197 0.43</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3393 0.5748 0.7446 -0.4483 -0.597 0.6652 0.8269 -0.5596 0.0551</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0051 0.0131</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.073 -0.685 1.759</vector3>
                     <vector3 dictRef="g:coupling.g">-0.383 -0.245 0.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.358 -0.229 0.587</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.711 0.6599 0.2431 -0.2218 -0.1177 0.968 -0.6673 0.7421 -0.0627</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0134 -0.0111 0.0244</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.792 -1.483 3.275</vector3>
                     <vector3 dictRef="g:coupling.g">-0.64 -0.529 1.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.598 -0.495 1.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4009 0.0236 0.9158 0.7634 0.544 -0.3482 -0.5065 0.8387 0.2001</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1172 0.0434 0.0739</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.732 5.822 9.91</vector3>
                     <vector3 dictRef="g:coupling.g">-5.614 2.077 3.536</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.248 1.942 3.306</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4478 0.8842 0.1329 0.8698 0.3964 0.2937 -0.207 -0.2471 0.9466</matrix>
                     <vector3 dictRef="g:coupling.au">-1.3288 -0.6353 1.9641</vector3>
                     <vector3 dictRef="g:coupling.mhz">40.154 19.199 -59.353</vector3>
                     <vector3 dictRef="g:coupling.g">14.328 6.851 -21.179</vector3>
                     <vector3 dictRef="g:coupling.ten">13.394 6.404 -19.798</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Cr</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">53</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8189 -0.1265 -0.5598 0.5679 0.3196 0.7585 -0.0829 0.9391 -0.3336</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0339 -0.0057 0.0395</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.544 -0.761 5.305</vector3>
                     <vector3 dictRef="g:coupling.g">-1.621 -0.272 1.893</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.516 -0.254 1.77</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3309 0.4054 0.8521 0.5449 0.6552 -0.5233 0.7705 -0.6375 0.0041</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0041 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.435 -2.186 4.621</vector3>
                     <vector3 dictRef="g:coupling.g">-0.869 -0.78 1.649</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.812 -0.729 1.541</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2395 -0.1069 0.965 0.8652 0.4276 0.2621 -0.4406 0.8976 -0.01</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0058 0.0123</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.455 -3.091 6.546</vector3>
                     <vector3 dictRef="g:coupling.g">-1.233 -1.103 2.336</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.152 -1.031 2.183</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7188 0.6925 0.0616 -0.2949 0.2233 0.9291 -0.6296 0.686 -0.3647</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.007 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.312 -3.714 8.025</vector3>
                     <vector3 dictRef="g:coupling.g">-1.538 -1.325 2.864</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.438 -1.239 2.677</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6303 0.1456 0.7626 0.2806 0.8731 -0.3987 0.7239 -0.4653 -0.5095</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0039 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.43 -2.089 4.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.867 -0.745 1.612</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.811 -0.697 1.507</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6916 -0.3155 0.6497 0.4251 0.9051 -0.0129 -0.584 0.2851 0.7601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0085 -0.0082 0.0167</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.561 -4.37 8.931</vector3>
                     <vector3 dictRef="g:coupling.g">-1.627 -1.559 3.187</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.521 -1.458 2.979</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8933 0.2653 0.3629 -0.0771 -0.7049 0.7051 -0.4428 0.6578 0.6092</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.006 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.513 -3.182 6.695</vector3>
                     <vector3 dictRef="g:coupling.g">-1.254 -1.135 2.389</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.172 -1.061 2.233</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2474 0.709 0.6604 -0.0207 -0.6776 0.7352 0.9687 -0.1955 -0.1529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0031 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.146 -1.64 3.786</vector3>
                     <vector3 dictRef="g:coupling.g">-0.766 -0.585 1.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.716 -0.547 1.263</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6104 0.4044 0.6811 -0.1632 0.7772 -0.6078 0.7751 0.4822 0.4084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.482 -2.394 4.876</vector3>
                     <vector3 dictRef="g:coupling.g">-0.886 -0.854 1.74</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.828 -0.799 1.627</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6457 0.711 0.2783 -0.4126 -0.6316 0.6563 0.6425 0.309 0.7013</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0083 0.0175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.915 -4.415 9.33</vector3>
                     <vector3 dictRef="g:coupling.g">-1.754 -1.575 3.329</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.639 -1.473 3.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8494 -0.5261 -0.0422 -0.2365 -0.4509 0.8607 0.4718 0.7211 0.5074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0067 0.0141</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.934 -3.585 7.518</vector3>
                     <vector3 dictRef="g:coupling.g">-1.404 -1.279 2.683</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.312 -1.196 2.508</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4863 0.6186 0.6171 0.48 -0.4011 0.7802 0.7302 0.6756 -0.1019</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0045 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.588 -2.407 4.995</vector3>
                     <vector3 dictRef="g:coupling.g">-0.923 -0.859 1.782</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.863 -0.803 1.666</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8411 -0.2761 0.465 -0.3836 0.3017 0.8729 0.3812 0.9126 -0.1478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.008 0.016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.295 -4.251 8.546</vector3>
                     <vector3 dictRef="g:coupling.g">-1.533 -1.517 3.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.433 -1.418 2.851</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7286 -0.6819 0.0638 0.2921 0.3937 0.8716 0.6195 0.6164 -0.486</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0079 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.873 -4.204 9.076</vector3>
                     <vector3 dictRef="g:coupling.g">-1.739 -1.5 3.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.625 -1.402 3.027</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2675 -0.0685 0.9611 0.282 0.9482 0.1461 0.9214 -0.3101 0.2343</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0023 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.374 -1.24 2.614</vector3>
                     <vector3 dictRef="g:coupling.g">-0.49 -0.443 0.933</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.458 -0.414 0.872</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1001 0.9919 -0.0781 -0.4006 0.112 0.9094 0.9108 -0.0598 0.4086</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0035 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.104 -1.893 3.997</vector3>
                     <vector3 dictRef="g:coupling.g">-0.751 -0.676 1.426</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.702 -0.632 1.333</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2931 -0.15 0.9442 -0.1695 0.9801 0.1031 0.9409 0.1298 0.3127</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0014 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.735 -0.726 1.461</vector3>
                     <vector3 dictRef="g:coupling.g">-0.262 -0.259 0.521</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 -0.242 0.487</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1929 0.2405 0.9513 0.1334 0.9669 -0.2174 0.9721 -0.0849 0.2186</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.57 -0.554 1.123</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.198 0.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.185 0.375</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0401 0.9133 0.4053 0.0775 -0.4072 0.91 0.9962 -0.0051 -0.0871</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.625 -0.595 1.22</vector3>
                     <vector3 dictRef="g:coupling.g">-0.223 -0.212 0.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.208 -0.198 0.407</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1903 0.8819 0.4313 0.0778 -0.4244 0.9021 0.9786 0.2052 0.0121</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.548 -0.53 1.079</vector3>
                     <vector3 dictRef="g:coupling.g">-0.196 -0.189 0.385</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.183 -0.177 0.36</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3418 0.8474 0.4062 0.1147 -0.3914 0.9131 0.9327 0.3587 0.0366</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0028 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.589 -1.48 3.069</vector3>
                     <vector3 dictRef="g:coupling.g">-0.567 -0.528 1.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.53 -0.494 1.024</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.255 0.9623 -0.0944 0.2228 0.1535 0.9627 0.9409 0.2245 -0.2535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.342 -1.311 2.653</vector3>
                     <vector3 dictRef="g:coupling.g">-0.479 -0.468 0.947</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.448 -0.437 0.885</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4476 -0.6315 0.6332 -0.3781 0.508 0.7739 0.8104 0.5858 0.0115</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0058 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.317 -3.091 6.408</vector3>
                     <vector3 dictRef="g:coupling.g">-1.184 -1.103 2.286</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.106 -1.031 2.137</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3055 0.9246 -0.2277 -0.4025 0.0913 0.9109 0.8629 0.3699 0.3442</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0125 -0.0096 0.0222</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.692 -5.149 11.84</vector3>
                     <vector3 dictRef="g:coupling.g">-2.388 -1.837 4.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.232 -1.717 3.949</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6074 -0.4366 0.6636 0.1761 0.8886 0.4235 0.7746 0.1404 -0.6167</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0282 -0.0106 0.0389</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.073 -5.681 20.754</vector3>
                     <vector3 dictRef="g:coupling.g">-5.378 -2.027 7.405</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.028 -1.895 6.923</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7596 0.1207 0.6391 -0.5877 -0.2933 0.754 -0.2785 0.9484 0.1519</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1056 -0.0703 0.1758</vector3>
                     <vector3 dictRef="g:coupling.mhz">-56.32 -37.497 93.817</vector3>
                     <vector3 dictRef="g:coupling.g">-20.096 -13.38 33.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.786 -12.508 31.294</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1341 0.9906 0.0279 -0.058 -0.036 0.9977 0.9893 0.1321 0.0623</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0029 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.59 -1.56 3.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.567 -0.557 1.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.53 -0.52 1.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1771 0.6804 0.7112 -0.1585 0.7329 -0.6617 0.9713 -0.0044 -0.2376</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0043 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.338 -2.281 4.619</vector3>
                     <vector3 dictRef="g:coupling.g">-0.834 -0.814 1.648</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.78 -0.761 1.541</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4428 -0.5784 0.6851 -0.0585 0.7811 0.6216 0.8947 -0.2352 0.3797</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0046 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.525 -2.431 4.956</vector3>
                     <vector3 dictRef="g:coupling.g">-0.901 -0.868 1.768</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.842 -0.811 1.653</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2196 -0.3592 0.907 0.2146 0.8892 0.4041 0.9517 -0.2834 0.1181</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0024 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.333 -1.294 2.628</vector3>
                     <vector3 dictRef="g:coupling.g">-0.476 -0.462 0.938</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.445 -0.432 0.876</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3058 0.2983 0.9042 0.5457 0.7233 -0.4232 0.7802 -0.6228 -0.0584</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0035 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.961 -1.841 3.803</vector3>
                     <vector3 dictRef="g:coupling.g">-0.7 -0.657 1.357</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.654 -0.614 1.268</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1738 -0.6319 0.7553 0.5344 0.5837 0.6113 0.8272 -0.5099 -0.2362</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.01 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.48 -5.354 10.833</vector3>
                     <vector3 dictRef="g:coupling.g">-1.955 -1.91 3.866</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.828 -1.786 3.614</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4322 0.3318 0.8385 0.7706 0.347 -0.5346 -0.4683 0.8772 -0.1058</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0064 0.0144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.27 -3.41 7.68</vector3>
                     <vector3 dictRef="g:coupling.g">-1.524 -1.217 2.74</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.424 -1.137 2.562</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1413 0.6339 0.7604 0.7534 0.4294 -0.498 -0.6422 0.6432 -0.4169</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0045 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.022 -2.375 5.396</vector3>
                     <vector3 dictRef="g:coupling.g">-1.078 -0.847 1.926</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.008 -0.792 1.8</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1921 0.9713 0.1402 -0.5937 0.0012 0.8047 0.7814 -0.2378 0.5769</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0395 -0.0206 0.0601</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.079 -10.969 32.049</vector3>
                     <vector3 dictRef="g:coupling.g">-7.522 -3.914 11.436</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.031 -3.659 10.69</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9137 0.1057 -0.3925 0.2044 0.7152 0.6684 -0.3513 0.6909 -0.6318</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0322 -0.024 0.0562</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.178 -12.786 29.963</vector3>
                     <vector3 dictRef="g:coupling.g">-6.129 -4.562 10.692</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.73 -4.265 9.995</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7282 -0.2966 -0.6178 0.6177 -0.1066 0.7792 0.2969 0.949 -0.1056</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0176 -0.0156 0.0332</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.386 -8.308 17.694</vector3>
                     <vector3 dictRef="g:coupling.g">-3.349 -2.965 6.314</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.131 -2.771 5.902</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.46646796e-01 6.10834536e-01 4.75287520e-01</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">15 7 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 24 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007039 0.000021518 0.000020528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030164 0.000010156 -0.000002631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028916 -0.000009217 -0.000052642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019790 0.000001095 0.000011540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007545 -0.000009554 -0.000011785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035663 0.000007705 0.000004131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009830 -0.000031340 0.000008503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015277 0.000032687 0.000025870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004361 0.000001409 -0.000002369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010686 0.000024638 0.000005438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012224 0.000012023 0.000024335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012382 0.000011892 0.000014835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014950 0.000014085 -0.000005177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006514 -0.000017521 -0.000004558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000459 0.000009600 -0.000005240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005599 -0.000004241 -0.000003856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001999 -0.000002719 0.000011220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024065 0.000017005 0.000001846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001954783 0.004823024 0.000202294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004795814 -0.005505161 0.003366105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008282 0.000016507 -0.000022051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015494 0.000002867 -0.000006805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001951 -0.000003172 -0.000016075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002902 -0.000000504 -0.000011285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006992 -0.000002126 -0.000008576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000867 0.000015678 -0.000003766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000771 0.000004796 -0.000006623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013851 0.000006624 -0.000016240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007234 -0.000002543 -0.000002138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001787 0.000000391 -0.000005761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000500 -0.000000646 0.000007862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008345 0.000001814 0.000011762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001010 -0.000001064 0.000003662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000610 0.000001605 -0.000008635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003371 -0.000006889 -0.000005419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002555 0.000000924 -0.000022061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005546 -0.000013535 -0.000010519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007941 -0.000001810 -0.000010305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002237 0.000002558 -0.000016790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003644 0.000004408 -0.000005266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011278 -0.000009179 -0.000002886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003227 0.000004427 -0.000010046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000553 -0.000010487 -0.000000257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001580 0.000000546 0.000007061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005596 -0.000010864 -0.000001188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002798791 0.000636207 -0.003485580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003503 -0.000011113 0.000002214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000708 -0.000014009 0.000009206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007981 -0.000003586 0.000010895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002530 -0.000004512 0.000005960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003473 -0.000002276 0.000014051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008710 0.000003598 -0.000000087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002654 0.000003199 0.000009585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000163 0.000000854 0.000017123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002470 -0.000020329 -0.000014445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013121 0.000024574 -0.000014889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000947 -0.000022733 0.000004969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005992 0.000002718 -0.000005043</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.005505161</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000802911</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8346</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8367</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8371</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8371</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8365</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8368</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8366</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8366</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8367</scalar>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22672948015</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22677153341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042053254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22677112837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000405038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22677108076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22677179915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000718392</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1494.22677180</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">5</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">3.8367</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.446774531660e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.261390092881e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.925951266427e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      637722 IEndB=      637722 NGot=   402653184 MDV=   402230415</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402230415 LenY=   402022023</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-06 within  80 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8367</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="58">P N P C C C C C C C C C C C C C C C C Cr C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="58">31 14 31 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 53 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.09209 -0.01853 -0.13431 0.00531 -0.00108 -0.00480 0.00329 0.00589 0.00116 -0.00005 -0.00019 0.00015 -0.00264 0.01851 0.00047 0.00003 0.00068 0.00900 -0.07627 0.00016 -0.01365 0.00032 -0.00010 0.00001 -0.00062 0.00027 0.00009 0.00000 -0.00044 0.00024 -0.00019 0.00051 -0.00027 0.00004 -0.00001 -0.00005 0.00000 0.00004 0.00000 -0.00003 -0.00003 -0.00001 0.00309 0.00327 -0.00090 -0.01900 0.00007 -0.00008 -0.00011 -0.00002 0.00001 -0.00016 -0.00042 -0.00272 0.00099 0.01002 0.00234 0.00538</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-55.59492 -1.99603 -81.08047 1.99006 -0.40527 -1.79933 1.23274 2.20808 0.43544 -0.02001 -0.07269 0.05622 -0.99113 6.93494 0.17565 0.01296 0.25564 3.37404 -28.57930 -0.01345 -5.11525 0.47594 -0.14611 0.01682 -0.91860 0.40942 0.13348 -0.00602 -0.66286 0.36094 -0.28936 0.75974 -0.40491 0.06169 -0.02190 -0.06802 0.00188 0.06677 -0.00721 -0.04167 -0.03926 -0.01229 4.60080 4.87590 -1.34360 -28.30421 0.10275 -0.12335 -0.16949 -0.02837 0.01866 -0.23346 -0.62095 -4.04661 1.47986 14.92434 3.48635 8.00959</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-19.83765 -0.71223 -28.93153 0.71010 -0.14461 -0.64205 0.43987 0.78790 0.15538 -0.00714 -0.02594 0.02006 -0.35366 2.47456 0.06267 0.00463 0.09122 1.20394 -10.19780 -0.00480 -1.82525 0.16983 -0.05214 0.00600 -0.32778 0.14609 0.04763 -0.00215 -0.23652 0.12879 -0.10325 0.27110 -0.14448 0.02201 -0.00781 -0.02427 0.00067 0.02382 -0.00257 -0.01487 -0.01401 -0.00439 1.64168 1.73984 -0.47943 -10.09965 0.03666 -0.04401 -0.06048 -0.01012 0.00666 -0.08330 -0.22157 -1.44393 0.52805 5.32537 1.24402 2.85802</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-18.54447 -0.66580 -27.04553 0.66381 -0.13518 -0.60019 0.41120 0.73654 0.14525 -0.00667 -0.02425 0.01875 -0.33061 2.31325 0.05859 0.00432 0.08527 1.12546 -9.53303 -0.00449 -1.70627 0.15876 -0.04874 0.00561 -0.30641 0.13657 0.04452 -0.00201 -0.22111 0.12040 -0.09652 0.25342 -0.13506 0.02058 -0.00731 -0.02269 0.00063 0.02227 -0.00241 -0.01390 -0.01310 -0.00410 1.53466 1.62643 -0.44818 -9.44127 0.03427 -0.04115 -0.05654 -0.00946 0.00622 -0.07787 -0.20713 -1.34980 0.49363 4.97822 1.16292 2.67171</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="58">-0.060890 0.008909 -0.079057 0.000189 0.002507 0.002852 0.002102 -0.000780 0.005163 0.002994 0.002633 0.005194 0.016094 -0.000101 0.010419 0.008470 0.007333 0.003933 0.018585 -0.737348 -0.025718 0.003348 -0.002393 0.000947 0.002388 0.000112 -0.002755 0.006407 0.003663 0.001843 -0.002353 0.002963 -0.004269 0.001284 0.003729 0.005537 0.002262 0.001916 0.002262 0.001899 0.004650 0.004157 0.005662 0.013775 0.012215 -0.068633 0.005696 0.007854 0.006815 0.004331 0.003077 0.010750 -0.002174 0.001750 0.030303 -0.019764 -0.012502 -0.024230</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="58">0.017141 -0.025977 0.007695 0.008836 0.000479 -0.001839 -0.000406 0.009287 -0.003624 -0.001588 -0.001358 -0.002534 -0.006514 -0.019138 -0.005161 -0.003549 -0.000925 0.007107 0.054853 -1.039358 0.033404 0.001103 0.008748 0.003275 -0.001369 -0.006448 0.001802 -0.003136 -0.001351 -0.006079 0.003844 0.001567 0.011701 0.000695 -0.001608 -0.003903 -0.001295 -0.001015 -0.001161 -0.000901 -0.001854 -0.002177 0.000310 -0.007431 -0.012929 0.147641 -0.002791 -0.004318 -0.004012 -0.001918 0.000516 -0.002509 0.009379 0.000917 -0.034361 0.012717 0.028029 0.018617</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="58">0.043749 0.017068 0.071362 -0.009025 -0.002986 -0.001013 -0.001695 -0.008508 -0.001539 -0.001406 -0.001275 -0.002660 -0.009580 0.019240 -0.005258 -0.004921 -0.006408 -0.011039 -0.073438 1.776706 -0.007686 -0.004451 -0.006355 -0.004222 -0.001019 0.006336 0.000953 -0.003271 -0.002312 0.004236 -0.001491 -0.004530 -0.007432 -0.001979 -0.002121 -0.001634 -0.000968 -0.000901 -0.001101 -0.000998 -0.002795 -0.001980 -0.005972 -0.006344 0.000715 -0.079008 -0.002905 -0.003536 -0.002804 -0.002413 -0.003594 -0.008242 -0.007205 -0.002666 0.004058 0.007047 -0.015527 0.005613</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="58">0.041396 0.000015 -0.052754 -0.014211 -0.008006 0.000376 0.011138 0.015589 -0.001594 0.000133 0.000401 0.001570 0.012524 0.066726 0.000973 -0.003397 -0.008700 -0.018998 -0.021242 0.389344 -0.000761 -0.006320 -0.007023 -0.010078 -0.004173 -0.003986 -0.005456 -0.002180 0.005084 0.005513 0.007280 0.006928 0.008493 0.010173 -0.002079 -0.000652 0.000502 -0.000263 -0.000053 0.000588 0.002865 0.001505 0.008578 0.011307 0.010027 -0.072095 0.001267 0.000044 -0.002742 -0.001913 -0.005178 -0.012543 -0.008878 -0.006468 -0.017663 -0.019871 0.013646 0.007362</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="58">-0.002142 0.004971 0.003128 0.001999 -0.006829 0.000303 0.008124 -0.003863 0.003351 0.000949 0.000025 -0.000500 -0.000474 -0.073766 0.000004 0.001952 -0.000650 0.001098 -0.047384 -0.466882 0.013767 -0.000206 0.000098 0.004712 -0.004964 -0.011417 -0.005233 -0.001566 0.004324 0.011482 0.004927 -0.000946 -0.001462 -0.007712 0.001678 0.004166 0.001227 0.000698 -0.000272 0.000046 0.000320 -0.001764 -0.000124 0.009019 -0.030822 -0.026790 0.000446 -0.003104 0.004751 0.000793 -0.000621 -0.006042 0.000583 0.004052 0.038618 0.019884 -0.000568 -0.005054</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="58">-0.007053 -0.012687 -0.005095 -0.003911 0.005897 -0.000526 0.007830 -0.007828 -0.000982 -0.000011 -0.000051 -0.000161 -0.001050 -0.074895 0.000137 -0.000566 -0.001748 -0.002265 -0.010804 -0.749258 -0.018168 -0.000095 0.000258 -0.005452 0.002863 0.005359 0.007266 -0.000172 0.002608 0.005399 0.007333 -0.001105 -0.003262 -0.007382 -0.000538 -0.000245 0.000168 -0.000070 -0.000017 -0.000005 0.000043 -0.000396 0.000157 0.004656 0.000332 0.023405 0.000056 -0.000077 -0.001094 -0.000210 0.000335 0.003716 -0.002306 -0.004570 -0.012773 -0.035762 -0.005547 -0.038074</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9179 -0.3967 -0.0068 0.3481 0.797 0.4936 -0.1904 -0.4555 0.8696</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0788 0.0309 0.0479</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.028 6.67 10.358</vector3>
                     <vector3 dictRef="g:coupling.g">-6.076 2.38 3.696</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.68 2.225 3.455</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0348 0.9633 0.2662 0.9403 0.1219 -0.3179 0.3387 -0.2393 0.91</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0295 0.0072 0.0223</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.137 0.279 0.858</vector3>
                     <vector3 dictRef="g:coupling.g">-0.406 0.1 0.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.379 0.093 0.286</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9042 0.427 -0.0037 -0.4218 0.8945 0.1483 0.0666 -0.1325 0.9889</matrix>
                     <vector3 dictRef="g:coupling.au">-0.104 0.0317 0.0723</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.479 6.858 15.62</vector3>
                     <vector3 dictRef="g:coupling.g">-8.021 2.447 5.574</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.498 2.288 5.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6327 0.5638 0.5309 -0.5063 -0.2177 0.8344 -0.586 0.7967 -0.1477</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0108 -0.0092 0.02</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.449 -1.237 2.686</vector3>
                     <vector3 dictRef="g:coupling.g">-0.517 -0.441 0.958</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.483 -0.413 0.896</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3938 -0.2517 0.8841 0.6333 0.7714 -0.0624 0.6662 -0.5845 -0.4632</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0066 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.034 -0.882 1.916</vector3>
                     <vector3 dictRef="g:coupling.g">-0.369 -0.315 0.684</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.345 -0.294 0.639</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0941 0.8921 0.4419 -0.0286 -0.4461 0.8945 0.9952 0.0715 0.0675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -8.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.102 0.389</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.036 0.139</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.034 0.13</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6073 0.7826 -0.1368 -0.4634 -0.2091 0.8611 0.6453 0.5864 0.4896</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 -0.008 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.398 -1.069 2.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.499 -0.382 0.88</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.466 -0.357 0.823</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5987 0.6025 0.5278 0.5741 -0.1368 0.8073 0.5586 0.7863 -0.2639</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0131 -0.0099 0.023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.753 -1.332 3.085</vector3>
                     <vector3 dictRef="g:coupling.g">-0.625 -0.475 1.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.585 -0.444 1.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0553 0.952 0.3012 -0.4157 -0.2523 0.8738 0.9078 -0.1735 0.3817</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0028 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.54 -0.382 0.923</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 -0.136 0.329</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.18 -0.128 0.308</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1691 0.6591 0.7328 0.1135 0.7516 -0.6498 0.979 0.0267 0.2019</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.219 -0.209 0.428</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.075 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.07 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0945 0.9324 0.3488 0.0299 -0.3476 0.9372 0.9951 0.099 0.005</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.19 -0.168 0.359</vector3>
                     <vector3 dictRef="g:coupling.g">-0.068 -0.06 0.128</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.056 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1589 0.9252 0.3446 0.1249 -0.3274 0.9366 0.9794 0.1918 -0.0635</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.384 -0.358 0.743</vector3>
                     <vector3 dictRef="g:coupling.g">-0.137 -0.128 0.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.128 -0.12 0.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3843 0.8817 0.2736 0.1355 -0.2393 0.9614 0.9132 0.4066 -0.0275</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0094 0.0217</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.65 -1.259 2.91</vector3>
                     <vector3 dictRef="g:coupling.g">-0.589 -0.449 1.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.551 -0.42 0.971</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3745 0.8529 0.3638 0.7357 0.0345 0.6765 -0.5644 -0.521 0.6403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0804 -0.0648 0.1452</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.788 -8.696 19.483</vector3>
                     <vector3 dictRef="g:coupling.g">-3.849 -3.103 6.952</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.598 -2.901 6.499</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0403 -0.6572 0.7527 -0.0473 0.7512 0.6584 0.9981 0.0621 8.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0051 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.722 -0.685 1.406</vector3>
                     <vector3 dictRef="g:coupling.g">-0.257 -0.244 0.502</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.241 -0.228 0.469</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1166 0.0985 0.9883 0.2631 0.9626 -0.0649 0.9577 -0.2525 0.1382</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0044 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.699 -0.596 1.295</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.213 0.462</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.199 0.432</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3676 0.6054 0.706 -0.3906 -0.5884 0.708 0.844 -0.5359 0.0202</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 -0.0046 0.0128</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.106 -0.617 1.723</vector3>
                     <vector3 dictRef="g:coupling.g">-0.395 -0.22 0.615</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.369 -0.206 0.575</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6963 0.6639 0.2726 -0.2451 -0.1371 0.9598 -0.6746 0.7351 -0.0672</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0137 -0.011 0.0247</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.845 -1.476 3.321</vector3>
                     <vector3 dictRef="g:coupling.g">-0.658 -0.527 1.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.615 -0.492 1.108</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3993 0.1216 0.9087 0.7741 0.4863 -0.4052 -0.4912 0.8653 0.1001</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0957 0.03 0.0657</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.843 4.032 8.811</vector3>
                     <vector3 dictRef="g:coupling.g">-4.583 1.439 3.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.284 1.345 2.939</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4451 0.8837 0.1449 0.8745 0.3941 0.2826 -0.1926 -0.2525 0.9482</matrix>
                     <vector3 dictRef="g:coupling.au">-1.3583 -0.7128 2.0711</vector3>
                     <vector3 dictRef="g:coupling.mhz">41.048 21.539 -62.587</vector3>
                     <vector3 dictRef="g:coupling.g">14.647 7.686 -22.332</vector3>
                     <vector3 dictRef="g:coupling.ten">13.692 7.185 -20.877</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Cr</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">53</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8401 -0.1319 -0.5262 0.5353 0.358 0.765 -0.0875 0.9243 -0.3714</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0342 -0.0066 0.0408</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.592 -0.88 5.472</vector3>
                     <vector3 dictRef="g:coupling.g">-1.639 -0.314 1.952</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.532 -0.293 1.825</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3152 0.3661 0.8756 0.5596 0.6735 -0.483 0.7665 -0.6422 -0.0074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0041 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.436 -2.177 4.613</vector3>
                     <vector3 dictRef="g:coupling.g">-0.869 -0.777 1.646</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.813 -0.726 1.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2671 -0.1399 0.9535 0.8599 0.412 0.3013 -0.435 0.9004 0.0103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 -0.0057 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.426 -3.054 6.479</vector3>
                     <vector3 dictRef="g:coupling.g">-1.222 -1.09 2.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.143 -1.019 2.161</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7232 0.6853 0.086 -0.3011 0.2008 0.9322 -0.6216 0.7 -0.3516</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0069 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.291 -3.692 7.983</vector3>
                     <vector3 dictRef="g:coupling.g">-1.531 -1.317 2.848</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.431 -1.231 2.663</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6238 0.1227 0.7719 0.2884 0.8817 -0.3733 0.7264 -0.4555 -0.5146</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0039 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.441 -2.106 4.547</vector3>
                     <vector3 dictRef="g:coupling.g">-0.871 -0.751 1.622</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.814 -0.702 1.517</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7165 -0.2702 0.6432 0.3831 0.9229 -0.039 -0.583 0.2743 0.7647</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0083 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.607 -4.444 9.051</vector3>
                     <vector3 dictRef="g:coupling.g">-1.644 -1.586 3.23</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.537 -1.482 3.019</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8916 0.2616 0.3697 0.0794 0.7134 -0.6962 -0.4459 0.6501 0.6153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0059 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.482 -3.146 6.627</vector3>
                     <vector3 dictRef="g:coupling.g">-1.242 -1.123 2.365</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.161 -1.049 2.211</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.247 0.7139 0.6552 -0.0317 -0.6699 0.7418 0.9685 -0.204 -0.1429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.003 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.16 -1.627 3.787</vector3>
                     <vector3 dictRef="g:coupling.g">-0.771 -0.58 1.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.721 -0.543 1.263</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5882 0.3266 0.7398 -0.2233 0.8137 -0.5367 0.7773 0.4809 0.4057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.454 -2.383 4.837</vector3>
                     <vector3 dictRef="g:coupling.g">-0.876 -0.85 1.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.818 -0.795 1.613</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6441 0.7173 0.2656 -0.4193 -0.6215 0.6618 0.6398 0.3149 0.7011</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0081 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.818 -4.326 9.144</vector3>
                     <vector3 dictRef="g:coupling.g">-1.719 -1.544 3.263</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.607 -1.443 3.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8567 -0.5084 -0.0868 -0.1921 -0.4708 0.8611 0.4787 0.7211 0.501</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0066 0.0138</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.827 -3.521 7.348</vector3>
                     <vector3 dictRef="g:coupling.g">-1.366 -1.256 2.622</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.277 -1.174 2.451</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4342 0.5847 0.6853 0.5182 -0.4602 0.7209 0.7369 0.6681 -0.1032</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0045 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.6 -2.403 5.003</vector3>
                     <vector3 dictRef="g:coupling.g">-0.928 -0.858 1.785</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.867 -0.802 1.669</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5626 -0.1068 0.8198 0.7275 -0.407 -0.5523 0.3926 0.9072 -0.1513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0079 0.0159</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.274 -4.22 8.494</vector3>
                     <vector3 dictRef="g:coupling.g">-1.525 -1.506 3.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.426 -1.408 2.833</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7141 -0.6984 0.0487 0.311 0.3788 0.8717 0.6272 0.6073 -0.4877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0079 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.904 -4.236 9.14</vector3>
                     <vector3 dictRef="g:coupling.g">-1.75 -1.511 3.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.636 -1.413 3.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2738 -0.0546 0.9602 0.2881 0.9479 0.1361 0.9176 -0.3139 0.2438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0023 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.371 -1.236 2.607</vector3>
                     <vector3 dictRef="g:coupling.g">-0.489 -0.441 0.93</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.457 -0.412 0.87</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.105 0.9909 -0.0839 -0.407 0.1198 0.9055 0.9074 -0.0609 0.4159</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0035 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.108 -1.888 3.997</vector3>
                     <vector3 dictRef="g:coupling.g">-0.752 -0.674 1.426</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.703 -0.63 1.333</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3264 0.0645 0.943 -0.1021 0.9894 -0.103 0.9397 0.1299 0.3164</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0014 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.737 -0.728 1.464</vector3>
                     <vector3 dictRef="g:coupling.g">-0.263 -0.26 0.523</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.246 -0.243 0.488</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1956 0.2779 0.9405 0.1449 0.9567 -0.2525 0.9699 -0.0869 0.2274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.569 -0.553 1.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.197 0.4</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.184 0.374</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0457 0.9157 0.3993 0.0672 -0.4016 0.9133 0.9967 -0.0149 -0.0799</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.625 -0.594 1.219</vector3>
                     <vector3 dictRef="g:coupling.g">-0.223 -0.212 0.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.208 -0.198 0.407</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1834 0.8774 0.4433 0.0746 -0.4372 0.8962 0.9802 0.1974 0.0148</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.548 -0.529 1.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.195 -0.189 0.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.183 -0.176 0.359</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3359 0.8476 0.4107 0.1137 -0.3964 0.911 0.935 0.3527 0.0368</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0028 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.584 -1.48 3.064</vector3>
                     <vector3 dictRef="g:coupling.g">-0.565 -0.528 1.093</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.528 -0.494 1.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2258 0.9739 -0.023 0.2404 0.0786 0.9675 0.9441 0.2129 -0.2518</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.343 -1.308 2.65</vector3>
                     <vector3 dictRef="g:coupling.g">-0.479 -0.467 0.946</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.448 -0.436 0.884</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4334 -0.5888 0.6822 -0.404 0.5497 0.7312 0.8055 0.5925 -4.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0058 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.301 -3.087 6.387</vector3>
                     <vector3 dictRef="g:coupling.g">-1.178 -1.101 2.279</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.101 -1.03 2.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3159 0.9197 -0.233 -0.3958 0.0955 0.9134 0.8623 0.3807 0.3339</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0125 -0.0098 0.0223</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.666 -5.211 11.877</vector3>
                     <vector3 dictRef="g:coupling.g">-2.379 -1.859 4.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.224 -1.738 3.962</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6151 -0.4237 0.6649 0.1664 0.8941 0.4157 0.7707 0.1451 -0.6205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.028 -0.0109 0.0389</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.945 -5.82 20.765</vector3>
                     <vector3 dictRef="g:coupling.g">-5.333 -2.077 7.409</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.985 -1.941 6.926</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7629 0.1592 0.6265 -0.5748 -0.2765 0.7702 -0.2959 0.9477 0.1194</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1057 -0.0674 0.1731</vector3>
                     <vector3 dictRef="g:coupling.mhz">-56.387 -35.971 92.357</vector3>
                     <vector3 dictRef="g:coupling.g">-20.12 -12.835 32.955</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.809 -11.999 30.807</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1512 0.9717 0.1816 -0.0233 -0.1872 0.982 0.9882 0.1443 0.051</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0029 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.589 -1.561 3.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.567 -0.557 1.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.53 -0.521 1.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1769 0.6846 0.7072 -0.1724 0.7289 -0.6625 0.969 0.0047 -0.2469</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0043 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.34 -2.272 4.613</vector3>
                     <vector3 dictRef="g:coupling.g">-0.835 -0.811 1.646</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.781 -0.758 1.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.419 -0.2637 0.8688 0.0888 0.9404 0.3283 0.9036 -0.2147 0.3706</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0047 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.541 -2.483 5.024</vector3>
                     <vector3 dictRef="g:coupling.g">-0.907 -0.886 1.793</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.848 -0.828 1.676</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1698 -0.2073 0.9634 0.2367 0.9404 0.244 0.9566 -0.2694 0.1106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.338 -1.309 2.647</vector3>
                     <vector3 dictRef="g:coupling.g">-0.477 -0.467 0.945</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.446 -0.437 0.883</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3816 0.4008 0.833 0.4861 0.6795 -0.5496 0.7862 -0.6146 -0.0645</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0035 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.983 -1.845 3.828</vector3>
                     <vector3 dictRef="g:coupling.g">-0.708 -0.658 1.366</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.661 -0.616 1.277</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3085 0.7772 -0.5484 0.4636 0.3806 0.8002 0.8306 -0.5011 -0.2429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0101 -0.01 0.0201</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.394 -5.322 10.716</vector3>
                     <vector3 dictRef="g:coupling.g">-1.925 -1.899 3.824</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.799 -1.775 3.574</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4533 0.3437 0.8224 0.7564 0.3397 -0.5589 -0.4715 0.8755 -0.106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0066 0.0144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.187 -3.517 7.704</vector3>
                     <vector3 dictRef="g:coupling.g">-1.494 -1.255 2.749</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.397 -1.173 2.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1715 0.6596 0.7318 0.7379 0.4062 -0.539 0.6527 -0.6325 0.4171</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0048 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.114 -2.545 5.659</vector3>
                     <vector3 dictRef="g:coupling.g">-1.111 -0.908 2.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.039 -0.849 1.888</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1743 0.9758 0.1323 -0.5836 -0.0059 0.812 0.7931 -0.2188 0.5684</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0392 -0.0236 0.0629</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.941 -12.595 33.536</vector3>
                     <vector3 dictRef="g:coupling.g">-7.472 -4.494 11.967</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.985 -4.201 11.186</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9127 0.0899 -0.3987 0.2158 0.7224 0.657 -0.3471 0.6856 -0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0304 -0.0257 0.0562</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.224 -13.736 29.96</vector3>
                     <vector3 dictRef="g:coupling.g">-5.789 -4.901 10.69</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.412 -4.582 9.993</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7325 -0.2943 -0.6139 0.617 -0.0943 0.7813 0.2878 0.9511 -0.1125</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0175 -0.0153 0.0328</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.342 -8.167 17.508</vector3>
                     <vector3 dictRef="g:coupling.g">-3.333 -2.914 6.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.116 -2.724 5.84</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT115824.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2019-05-30T17:09:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-10.11680 -10.11668 -10.11608 -10.11526 -10.11298 -10.11244 -10.10829 -10.10352 -10.09938 -10.09642 -10.09427 -10.09323 -10.09275 -10.08827 -10.08706 -6.61017 -6.60814 -4.72310 -4.72104 -4.71971 -4.71787 -4.71646 -4.71416 -3.02899 -1.88093 -1.86001 -1.85511 -0.94206 -0.84587 -0.83279 -0.80412 -0.78498 -0.77011 -0.76699 -0.72788 -0.72367 -0.72190 -0.71716 -0.71612 -0.66409 -0.61579 -0.61052 -0.59643 -0.58166 -0.57998 -0.56689 -0.55182 -0.50430 -0.49802 -0.48832 -0.47648 -0.47286 -0.46865 -0.46569 -0.45793 -0.45445 -0.45426 -0.44782 -0.44027 -0.43544 -0.43492 -0.43318 -0.42959 -0.42398 -0.42155 -0.41414 -0.40770 -0.40364 -0.39873 -0.38751 -0.38450 -0.38173 -0.36931 -0.36649 -0.36574 -0.35658 -0.35106 -0.34957 -0.34451 -0.34121 -0.32851 -0.32783 -0.32350 -0.31945 -0.30844 -0.30440 -0.27880 -0.23748 -0.22821 -0.21802 -0.21360</array>
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                  <atom elementType="C"
                        id="a8"
                        x3="-1.30759458"
                        y3="-2.57320879"
                        z3="1.04105675"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.00263599"
                        y3="0.69116586"
                        z3="-1.14084406"/>
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                        id="a10"
                        x3="-5.37704258"
                        y3="0.00514692"
                        z3="-1.26782856"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.65327686"
                        y3="-0.60777875"
                        z3="0.1098579"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.26389527"
                        y3="-0.95927828"
                        z3="0.62270548"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.31680777"
                        y3="1.35985746"
                        z3="0.1246248"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.12875983"
                        y3="1.09570916"
                        z3="-0.75453922"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.52778872"
                        y3="0.45164711"
                        z3="-0.07780077"/>
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                        id="a16"
                        x3="5.47862568"
                        y3="-0.90084229"
                        z3="0.62568261"/>
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                        id="a17"
                        x3="4.51546204"
                        y3="-1.95070008"
                        z3="0.04353515"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.408917"
                        y3="-2.36276807"
                        z3="1.00503126"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.39607391"
                        y3="-1.26499817"
                        z3="1.26502836"/>
                  <atom elementType="Cr"
                        id="a20"
                        x3="1.07382919"
                        y3="-0.02169336"
                        z3="0.20264045"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.9999693"
                        y3="1.85932285"
                        z3="-0.75570172"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.43943803"
                        y3="3.12685106"
                        z3="0.10506892"/>
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                        id="a23"
                        x3="-0.76640556"
                        y3="3.70880873"
                        z3="0.15447356"/>
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                        id="a24"
                        x3="-1.31378677"
                        y3="2.71827082"
                        z3="-1.21282748"/>
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                        id="a25"
                        x3="-2.33809835"
                        y3="2.06835484"
                        z3="2.60816137"/>
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                        id="a26"
                        x3="-1.07407808"
                        y3="0.93762019"
                        z3="3.14961671"/>
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                        id="a27"
                        x3="-0.67003245"
                        y3="2.634111"
                        z3="2.8235455"/>
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                        y3="-1.31211744"
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                        y3="-2.84681335"
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                        y3="-1.59211282"
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                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
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                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a52" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.13222199999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H21NP2.C8H15.Cr.H/c1-11(2)10(12(3)4)9-7-5-6-8-9;1-3-5-7-8-6-4-2;;/h9H,5-8H2,1-4H3;3H,1-2,4-8H2;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,8,10,11,9,12,6,2,1,3;21,19,14,18,13,17,15,16;20;46/E:(1,2,3,4)(5,6)(7,8)(11,12);;;/CRV:;1.3,2.3,3.3;;/rA:58PNP4CCCCCCCCCCC3CCCCCCrC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s3;s6;s9;s10;s6s11;;s13;s13;s15;s16;s17;s18;s3s19;s14;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s20;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-ORGANIC</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">TS19fix2046-2019-1946unfix</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UM06L</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">UM06L/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="1"
                      id="mol.l202.orient"
                      spinMultiplicity="4">
               <atomArray>
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                        id="a1"
                        x3="-0.883693"
                        y3="1.358879"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.996517"
                        y3="0.132207"
                        z3="0.308247">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.953289"
                        y3="-1.178385"
                        z3="-0.08337">
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                     </property>
                  </atom>
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                        id="a4"
                        x3="-1.401159"
                        y3="2.861914"
                        z3="-0.130759">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.283667"
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                        z3="2.492412">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.458252"
                        y3="0.282289"
                        z3="0.246911">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.434321"
                        y3="-1.833533"
                        z3="-1.71388">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.307595"
                        y3="-2.573209"
                        z3="1.041057">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.002636"
                        y3="0.691166"
                        z3="-1.140844">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.377043"
                        y3="0.005147"
                        z3="-1.267829">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.653277"
                        y3="-0.607779"
                        z3="0.109858">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.263895"
                        y3="-0.959278"
                        z3="0.622705">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="4.316808"
                        y3="1.359857"
                        z3="0.124625">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="3.12876"
                        y3="1.095709"
                        z3="-0.754539">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="5.527789"
                        y3="0.451647"
                        z3="-0.077801">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="5.478626"
                        y3="-0.900842"
                        z3="0.625683">
                     <property dictRef="g:atomicType">
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                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="4.515462"
                        y3="-1.9507"
                        z3="0.043535">
                     <property dictRef="g:atomicType">
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                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="3.408917"
                        y3="-2.362768"
                        z3="1.005031">
                     <property dictRef="g:atomicType">
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                  </atom>
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                        id="a19"
                        x3="2.396074"
                        y3="-1.264998"
                        z3="1.265028">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cr"
                        id="a20"
                        x3="1.073829"
                        y3="-0.021693"
                        z3="0.20264">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="1.999969"
                        y3="1.859323"
                        z3="-0.755702">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.439438"
                        y3="3.126851"
                        z3="0.105069">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.766406"
                        y3="3.708809"
                        z3="0.154474">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.313787"
                        y3="2.718271"
                        z3="-1.212827">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.338098"
                        y3="2.068355"
                        z3="2.608161">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.074078"
                        y3="0.93762"
                        z3="3.149617">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.670032"
                        y3="2.634111"
                        z3="2.823545">
                     <property dictRef="g:atomicType">
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                  </atom>
                  <atom elementType="H"
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                        x3="-3.710791"
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                        x3="-2.486352"
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                  <atom elementType="H"
                        id="a30"
                        x3="-1.261836"
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                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.816781"
                        y3="-2.711584"
                        z3="-1.935533">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.270645"
                        y3="-3.056043"
                        z3="0.844744">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.518551"
                        y3="-3.326907"
                        z3="0.927743">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.295736"
                        y3="-2.225707"
                        z3="2.08028">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.069248"
                        y3="1.781662"
                        z3="-1.233053">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.309488"
                        y3="0.357287"
                        z3="-1.923188">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.334273"
                        y3="-0.789657"
                        z3="-2.024028">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.166576"
                        y3="0.693232"
                        z3="-1.586569">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.115471"
                        y3="0.134479"
                        z3="0.775748">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.329922"
                        y3="-1.46763"
                        z3="0.070205">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.884976"
                        y3="-1.831312"
                        z3="0.069343">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.213526"
                        y3="-1.196952"
                        z3="1.691796">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="4.620111"
                        y3="2.40063"
                        z3="-0.064489">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="4.020944"
                        y3="1.350714"
                        z3="1.187683">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="3.242894"
                        y3="0.33753"
                        z3="-1.534522">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="1.557189"
                        y3="-1.550631"
                        z3="-0.021143">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="6.409527"
                        y3="0.993457"
                        z3="0.28789">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="5.698073"
                        y3="0.306521"
                        z3="-1.155888">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="5.234346"
                        y3="-0.729502"
                        z3="1.686895">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="6.495772"
                        y3="-1.312117"
                        z3="0.631476">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="5.079411"
                        y3="-2.846813"
                        z3="-0.243976">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="4.05861"
                        y3="-1.583356"
                        z3="-0.888942">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="2.885908"
                        y3="-3.249884"
                        z3="0.618514">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="3.8638"
                        y3="-2.672125"
                        z3="1.959418">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="2.902109"
                        y3="-0.358615"
                        z3="1.664264">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="1.656431"
                        y3="-1.592113"
                        z3="2.015335">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="1.908997"
                        y3="2.73318"
                        z3="-0.109059">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="1.280118"
                        y3="1.793767"
                        z3="-1.575952">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a52" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
               </bondArray>
               <formula concise="C17H37CrNP2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.13222199999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H21NP2.C8H15.Cr.H/c1-11(2)10(12(3)4)9-7-5-6-8-9;1-3-5-7-8-6-4-2;;/h9H,5-8H2,1-4H3;3H,1-2,4-8H2;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,8,10,11,9,12,6,2,1,3;21,19,14,18,13,17,15,16;20;46/E:(1,2,3,4)(5,6)(7,8)(11,12);;;/CRV:;1.3,2.3,3.3;;/rA:58PNP4CCCCCCCCCCC3CCCCCCrC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s3;s6;s9;s10;s6s11;;s13;s13;s15;s16;s17;s18;s3s19;s14;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s20;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">TS19fix2046-2019-1946unfix</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">31 14 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 52 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">30.9737634 14.0030740 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 51.9405097 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">-12.9400000 -4.5500000 -12.9400000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -11.6400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/g09/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "TS19fix2046-2019-1946unfix.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 4 5 20 3 6 7 8 20 22 23 24 25 26 27 9 12 28 29 30 31 32 33 34 10 35 36 11 37 38 12 39 40 41 42 14 15 43 44 21 45 16 47 48 17 49 50 18 51 52 19 53 54 20 55 56 21 46 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.7178 1.8241 1.8254 2.4603 1.7203 1.4707 1.8219 1.8263 2.3514 1.0972 1.0961 1.0951 1.097 1.0955 1.0959 1.5458 1.527 1.1018 1.0967 1.0948 1.0961 1.095 1.097 1.0958 1.5413 1.0964 1.0973 1.533 1.0979 1.0947 1.5222 1.0991 1.0949 1.1001 1.0963 1.5014 1.5272 1.1004 1.1035 1.3628 1.0937 1.5253 1.0976 1.1011 1.5391 1.1024 1.0972 1.5227 1.0971 1.1014 1.5161 1.1 1.1016 2.103 1.1122 1.1032 2.3053 1.6191 1.0909 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">2 2 2 4 4 5 1 1 3 2 2 2 7 7 8 1 1 1 22 22 23 1 1 1 25 25 26 2 2 2 9 9 12 3 3 3 29 29 30 3 3 3 32 32 33 6 6 6 10 10 35 9 9 9 11 11 37 10 10 10 12 12 39 6 6 6 11 11 41 14 14 14 15 15 43 13 13 21 13 13 13 16 16 47 15 15 15 17 17 49 16 16 16 18 18 51 17 17 17 19 19 53 18 18 18 20 20 55 1 1 1 1 3 3 3 19 19 21 14 14 14 20 20 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">4 5 20 5 20 20 3 6 6 7 8 20 8 20 20 22 23 24 23 24 24 25 26 27 26 27 27 9 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 11 41 42 41 42 42 15 43 44 43 44 44 21 45 45 16 47 48 47 48 48 17 49 50 49 50 50 18 51 52 51 52 52 19 53 54 53 54 54 20 55 56 55 56 56 3 19 21 46 19 21 46 21 46 46 20 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="124">105.9312 106.1047 93.1064 102.0228 125.1803 121.5 102.2147 125.5959 132.1433 108.5169 108.9079 96.9119 103.0118 120.8893 117.9084 111.2217 110.1637 110.7309 107.7881 108.6368 108.1965 111.7492 110.0737 110.1844 108.5825 108.0353 108.1149 114.4857 115.5401 105.8642 104.4894 108.7805 107.3921 112.0389 110.8831 108.6804 109.0034 108.0704 108.0436 113.3902 108.7587 109.8515 108.1258 108.6234 107.9407 105.6803 111.0993 109.7034 112.4312 111.6612 106.3233 105.3428 110.1338 112.7891 109.6681 112.5207 106.4142 103.3351 110.5023 113.1297 109.6134 113.263 107.0032 102.1753 109.8154 113.0791 109.1455 114.8688 107.6279 116.4372 106.4909 110.5174 108.7306 109.5946 104.3172 123.8717 117.1924 118.3101 116.144 107.4142 109.3174 108.0551 109.8586 105.4884 116.7803 108.2592 107.7545 109.3581 109.0541 104.9879 113.6107 109.5477 110.6274 108.5401 108.869 105.2927 113.4413 109.9922 108.8431 109.0612 109.3072 105.92 139.5935 110.3457 110.4775 89.1753 95.5859 107.6112 67.5339 135.7849 87.5145 143.0327 108.2192 134.2 77.0572 116.0913 47.4555 126.38 82.8311 121.1586 120.8237 111.9437 89.911 115.9667</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="204">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="204">4 4 5 5 20 20 2 2 2 5 5 5 20 20 20 2 2 2 4 4 4 20 20 20 2 2 2 2 4 4 4 4 5 5 5 5 1 1 1 6 6 6 1 1 1 3 3 3 2 2 2 8 8 8 20 20 20 2 2 2 7 7 7 20 20 20 2 2 2 2 7 7 7 7 8 8 8 8 2 2 2 12 12 12 28 28 28 2 2 2 9 9 9 28 28 28 6 6 6 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 15 15 43 43 44 44 14 14 14 43 43 43 44 44 44 13 13 13 45 45 45 13 13 13 47 47 47 48 48 48 15 15 15 49 49 49 50 50 50 16 16 16 51 51 51 52 52 52 17 17 17 53 53 53 54 54 54 18 18 18 18 55 55 55 55 56 56 56 56 1 1 1 3 3 3 19 19 19 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="204">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="204">2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 20 20 20 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="204">3 6 3 6 3 6 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 19 21 46 3 19 21 46 3 19 21 46 7 8 20 7 8 20 9 12 28 9 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 19 21 46 1 19 21 46 1 19 21 46 10 35 36 10 35 36 10 35 36 11 41 42 11 41 42 11 41 42 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 6 41 42 6 41 42 6 41 42 21 45 21 45 21 45 16 47 48 16 47 48 16 47 48 20 57 58 20 57 58 17 49 50 17 49 50 17 49 50 18 51 52 18 51 52 18 51 52 19 53 54 19 53 54 19 53 54 20 55 56 20 55 56 20 55 56 1 3 21 46 1 3 21 46 1 3 21 46 14 57 58 14 57 58 14 57 58 14 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="204">132.096 -45.6839 -119.9722 62.2479 4.1051 -173.6748 57.4008 176.8538 -63.4977 -53.4377 66.0153 -174.3362 163.0746 -77.4723 42.1762 -54.7216 66.0134 -174.8409 55.9855 176.7206 -64.1338 -158.7902 -38.0551 81.0905 -3.1753 -96.6239 137.4562 -20.9143 -115.1732 151.3782 25.4583 -132.9121 107.8678 14.4192 -111.5007 90.1288 -130.1925 118.3562 -4.3207 47.3727 -64.0786 173.2445 92.8044 -145.7076 -27.0098 -84.2686 37.2193 155.9171 -56.8142 65.221 -176.1624 58.5355 -179.4293 -60.8126 -167.1947 -45.1595 73.4571 70.8215 -168.8555 -50.9197 -44.2469 76.0761 -165.9881 179.8098 -59.8672 58.0686 3.1892 136.0651 -58.9328 172.3532 119.6322 -107.492 57.5102 -71.2039 -112.5063 20.3695 -174.6283 56.6577 146.6912 -91.0924 26.1767 19.3181 141.5344 -101.1965 -95.1361 27.0803 144.3494 -165.5009 -49.7554 70.4722 -38.7795 76.966 -162.8064 76.6497 -167.6048 -47.3772 7.4441 -110.7406 130.5424 -113.9141 127.9012 9.1841 126.6718 8.4871 -110.23 -31.5188 85.6708 -154.3813 86.9785 -155.8319 -35.884 -154.7883 -37.5987 82.3492 43.4975 -72.7341 166.3185 -74.3156 169.4528 48.5054 166.2714 50.0398 -70.9076 -176.1174 -5.3605 -54.7043 116.0526 58.011 -131.2321 -82.3062 156.6431 42.6571 157.4727 36.422 -77.5641 44.0273 -77.0234 168.9906 -110.4317 0.9195 163.977 78.9076 -169.7411 -6.6837 72.6512 -51.2318 -164.285 -166.6409 69.4761 -43.5771 -52.0352 -175.9182 71.0286 -117.2176 121.219 5.5796 6.1021 -115.4613 128.8993 120.3916 -1.1719 -116.8112 69.0898 -168.4624 -52.8316 -168.7868 -46.339 69.2918 -54.6693 67.7785 -176.5907 56.8748 -57.4512 -176.3282 -66.0872 179.5868 60.7098 178.5373 64.2112 -54.6658 162.5466 86.3508 -81.7275 34.8231 -76.153 -152.3488 39.5729 156.1235 31.4622 -44.7336 147.1881 -96.2613 167.5206 46.7539 -71.3728 -137.6313 101.602 -16.5247 26.4841 -94.2826 147.5907 -28.4607 -149.2274 92.6459</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="204">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="168">-0.03628 0.00042 0.00081 0.00122 0.00158 0.00169 0.00193 0.00198 0.00264 0.00355 0.00359 0.00408 0.00444 0.00501 0.00706 0.00739 0.00925 0.00997 0.01107 0.01325 0.01364 0.01463 0.01525 0.01564 0.01661 0.01776 0.01856 0.02052 0.02208 0.02422 0.02459 0.02818 0.03133 0.03374 0.03434 0.03443 0.03717 0.03769 0.03784 0.03862 0.03866 0.03887 0.03904 0.03912 0.03924 0.03932 0.03962 0.04004 0.04036 0.04131 0.04170 0.04239 0.04258 0.04279 0.04369 0.04530 0.04572 0.04705 0.04721 0.04921 0.05034 0.05310 0.05489 0.05680 0.05892 0.06119 0.06191 0.06341 0.06433 0.06532 0.06616 0.06724 0.06986 0.07127 0.07303 0.07451 0.07505 0.07664 0.07867 0.08309 0.08582 0.09166 0.09311 0.09313 0.09455 0.09775 0.10166 0.10711 0.10969 0.11010 0.11089 0.11121 0.11140 0.11529 0.11806 0.11867 0.11908 0.12137 0.12207 0.12243 0.12416 0.13098 0.13580 0.13718 0.14093 0.15230 0.16934 0.18325 0.19323 0.20618 0.20721 0.21208 0.21331 0.21362 0.21895 0.22108 0.22220 0.23553 0.24359 0.24411 0.27588 0.28103 0.28499 0.28873 0.29561 0.29709 0.29724 0.30469 0.30724 0.31143 0.31934 0.32278 0.32610 0.32698 0.32764 0.32967 0.33133 0.33263 0.33307 0.33384 0.33463 0.33487 0.33534 0.33696 0.33768 0.33880 0.34028 0.34164 0.34263 0.34401 0.34435 0.34446 0.34467 0.34487 0.34581 0.34725 0.34732 0.34771 0.34809 0.34833 0.34871 0.34876 0.34897 0.34955 0.35287 0.35556 0.39986 0.53254</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A117      D202      D203      D204       D32</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.35787   0.26927   0.25893   0.24471  -0.22522</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D28       D36      A115      D201       D68</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 70.29 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00090164 0.00000056</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="388">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="388">3.24611 3.44709 3.44948 4.64912 3.25082 2.77920 3.44282 3.45121 4.44349 2.07338 2.07138 2.06934 2.07308 2.07018 2.07096 2.92114 2.88565 2.08218 2.07250 2.06882 2.07135 2.06934 2.07310 2.07086 2.91272 2.07192 2.07351 2.89685 2.07475 2.06873 2.87643 2.07697 2.06903 2.07890 2.07180 2.83724 2.88596 2.07953 2.08532 2.57538 2.06685 2.88240 2.07418 2.08070 2.90845 2.08316 2.07334 2.87755 2.07330 2.08142 2.86500 2.07862 2.08168 3.97421 2.10175 2.08473 4.35636 3.05956 2.06148 2.06602 1.84876 1.85177 1.62503 1.78072 2.18501 2.12039 1.78396 2.19208 2.30635 1.89405 1.90076 1.69139 1.79781 2.11007 2.05784 1.94119 1.92278 1.93261 1.88124 1.89606 1.88837 1.95039 1.92104 1.92324 1.89499 1.88569 1.88694 1.99822 2.01646 1.84768 1.82370 1.89849 1.87444 1.95545 1.93535 1.89675 1.90251 1.88616 1.88571 1.97900 1.89828 1.91724 1.88714 1.89583 1.88392 1.84446 1.93908 1.91480 1.96212 1.94889 1.85570 1.83854 1.92220 1.96854 1.91403 1.96392 1.85729 1.80345 1.92863 1.97449 1.91315 1.97684 1.86757 1.78332 1.91652 1.97363 1.90493 2.00492 1.87845 2.03219 1.85864 1.92889 1.89773 1.91278 1.82068 2.16193 2.04540 2.06493 2.02711 1.87473 1.90794 1.88591 1.91739 1.84112 2.03822 1.88949 1.88064 1.90866 1.90335 1.83239 1.98290 1.91196 1.93082 1.89436 1.90013 1.83771 1.97996 1.91971 1.89966 1.90348 1.90777 1.84864 2.43633 1.92591 1.92818 1.55644 1.66831 1.87816 1.17868 2.36991 1.52738 2.49632 1.88880 2.34219 1.34484 2.02620 0.82828 2.20585 1.44555 2.11459 2.10880 1.95382 1.56934 2.02401 2.30619 -0.79670 -2.09321 1.08709 0.07212 -3.03076 1.00182 3.08668 -1.10824 -0.93257 1.15230 -3.04262 2.84623 -1.35209 0.73618 -0.95475 1.15223 -3.05147 0.97736 3.08433 -1.11936 -2.77095 -0.66398 1.41551 -0.05579 -1.68678 2.39868 -0.36539 -2.01049 2.64170 0.44397 -2.32010 1.88211 0.25111 -1.94662 1.57250 -2.27296 2.06512 -0.07591 0.82618 -1.11892 3.02323 1.62097 -2.54185 -0.47012 -1.46959 0.65077 2.72251 -0.99183 1.13820 -3.07476 1.02134 -3.13182 -1.06158 -2.91841 -0.78839 1.28184 1.23618 -2.94695 -0.88855 -0.77217 1.32789 -2.89689 3.13827 -1.04486 1.01354 0.05603 2.37516 -1.02817 3.00848 2.08846 -1.87559 1.00426 -1.24228 -1.96314 0.35599 -3.04734 0.98931 2.55965 -1.59065 0.45618 0.33663 2.46951 -1.76684 -1.66105 0.47183 2.51866 -2.88837 -0.86828 1.23000 -0.67662 1.34346 -2.84143 1.33795 -2.92515 -0.82686 0.13056 -1.93209 2.27907 -1.98747 2.23306 0.16104 2.21163 0.14898 -1.92304 -0.55061 1.49473 -2.69495 1.51753 -2.72032 -0.62681 -2.70207 -0.65673 1.43677 0.75936 -1.26913 2.90309 -1.29684 2.95785 0.84689 2.90214 0.87364 -1.23732 -3.07357 -0.09333 -0.95449 2.02575 1.01277 -2.29017 -1.43654 2.73392 0.74449 2.74837 0.63564 -1.35379 0.76837 -1.34436 2.94940 -1.92736 0.01605 2.86194 1.37727 -2.96251 -0.11662 1.26785 -0.89434 -2.86749 -2.90858 1.21242 -0.76073 -0.90835 -3.07053 1.23951 -2.04565 2.11589 0.09760 0.10671 -2.01494 2.24996 2.10144 -0.02021 -2.03849 1.20579 -2.94027 -0.92216 -2.94596 -0.80884 1.20928 -0.95424 1.18288 -3.08219 0.99272 -1.00270 -3.07748 -1.15337 3.13440 1.05961 3.11614 1.12072 -0.95406 2.83701 1.50714 -1.42638 0.60792 -1.32903 -2.65891 0.69075 2.72506 0.54920 -0.78067 2.56899 -1.67989 2.92370 0.81600 -1.24576 -2.40224 1.77325 -0.28851 0.46214 -1.64556 2.57586 -0.49689 -2.60459 1.61684</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000010 0.000002 0.004986 0.000902</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.880621e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">MethylCycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.024000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.025214</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4818137 0.1279128 0.1149819</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15051 NPrTT= 82322 LenC2= 13201 LenP2D= 42604.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 8 Len= 415</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 421 RedAO= T EigKep= 1.31D-03 NBF= 421</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 421 1.00D-06 EigRej= -1.00D+00 NBFU= 421</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 448 448 448 448 448 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22677181136</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1494.22677181</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">3.8367</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.446774443181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.261389598953e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.925950860966e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      637722 IEndB=      637722 NGot=   402653184 MDV=   402230415</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402230415 LenY=   402022023</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-06 within  80 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.8367</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0240, EpsInf= 2.0252)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402651758 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 6.17D-14 1.00D-09 XBig12= 8.97D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 6.17D-14 1.00D-09 XBig12= 2.25D+02 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 6.17D-14 1.00D-09 XBig12= 2.67D+00 1.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 6.17D-14 1.00D-09 XBig12= 2.85D-02 1.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 4 Test12= 6.17D-14 1.00D-09 XBig12= 1.18D-04 7.58D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">169 vectors produced by pass 5 Test12= 6.17D-14 1.00D-09 XBig12= 3.91D-07 3.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 6 Test12= 6.17D-14 1.00D-09 XBig12= 1.35D-09 1.95D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 7 Test12= 6.17D-14 1.00D-09 XBig12= 4.46D-12 1.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 6.17D-14 1.00D-09 XBig12= 1.89D-14 6.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1109 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 320.15 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">401.066 -7.866 309.840 7.044 -3.374 249.551</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">503.391 -16.463 473.215 4.103 -4.193 394.874</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="58">P N P C C C C C C C C C C C C C C C C Cr C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="58">31 14 31 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 53 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.09209 -0.01853 -0.13431 0.00531 -0.00108 -0.00480 0.00329 0.00589 0.00116 -0.00005 -0.00019 0.00015 -0.00264 0.01850 0.00047 0.00003 0.00068 0.00900 -0.07626 0.00016 -0.01365 0.00032 -0.00010 0.00001 -0.00062 0.00027 0.00009 0.00000 -0.00044 0.00024 -0.00019 0.00051 -0.00027 0.00004 -0.00001 -0.00005 0.00000 0.00004 0.00000 -0.00003 -0.00003 -0.00001 0.00309 0.00327 -0.00090 -0.01900 0.00007 -0.00008 -0.00011 -0.00002 0.00001 -0.00016 -0.00042 -0.00272 0.00099 0.01002 0.00234 0.00538</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-55.59388 -1.99616 -81.08292 1.99009 -0.40544 -1.79922 1.23294 2.20789 0.43547 -0.02000 -0.07269 0.05614 -0.99096 6.93387 0.17565 0.01297 0.25563 3.37395 -28.57773 -0.01345 -5.11521 0.47588 -0.14612 0.01677 -0.91866 0.40953 0.13351 -0.00610 -0.66272 0.36084 -0.28938 0.75956 -0.40490 0.06175 -0.02191 -0.06802 0.00188 0.06677 -0.00722 -0.04167 -0.03923 -0.01227 4.60069 4.87574 -1.34317 -28.30552 0.10277 -0.12335 -0.16949 -0.02837 0.01867 -0.23339 -0.62089 -4.04635 1.47945 14.92442 3.48640 8.00968</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-19.83728 -0.71228 -28.93240 0.71012 -0.14467 -0.64201 0.43994 0.78783 0.15539 -0.00713 -0.02594 0.02003 -0.35360 2.47418 0.06268 0.00463 0.09122 1.20391 -10.19724 -0.00480 -1.82523 0.16981 -0.05214 0.00598 -0.32780 0.14613 0.04764 -0.00218 -0.23647 0.12876 -0.10326 0.27103 -0.14448 0.02204 -0.00782 -0.02427 0.00067 0.02382 -0.00257 -0.01487 -0.01400 -0.00438 1.64164 1.73978 -0.47928 -10.10011 0.03667 -0.04401 -0.06048 -0.01012 0.00666 -0.08328 -0.22155 -1.44384 0.52790 5.32540 1.24403 2.85805</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-18.54412 -0.66585 -27.04635 0.66382 -0.13524 -0.60016 0.41126 0.73647 0.14526 -0.00667 -0.02425 0.01873 -0.33055 2.31289 0.05859 0.00432 0.08527 1.12543 -9.53250 -0.00449 -1.70625 0.15874 -0.04874 0.00559 -0.30643 0.13660 0.04453 -0.00204 -0.22106 0.12036 -0.09653 0.25336 -0.13506 0.02060 -0.00731 -0.02269 0.00063 0.02227 -0.00241 -0.01390 -0.01309 -0.00409 1.53463 1.62637 -0.44803 -9.44170 0.03428 -0.04114 -0.05653 -0.00946 0.00623 -0.07785 -0.20711 -1.34972 0.49349 4.97825 1.16294 2.67174</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="58">-0.060891 0.008909 -0.079061 0.000189 0.002507 0.002852 0.002102 -0.000779 0.005163 0.002994 0.002633 0.005194 0.016094 -0.000100 0.010419 0.008470 0.007333 0.003933 0.018584 -0.737343 -0.025721 0.003348 -0.002393 0.000947 0.002388 0.000112 -0.002755 0.006407 0.003663 0.001843 -0.002353 0.002963 -0.004269 0.001284 0.003729 0.005537 0.002262 0.001916 0.002262 0.001899 0.004650 0.004157 0.005662 0.013775 0.012215 -0.068633 0.005696 0.007854 0.006815 0.004331 0.003077 0.010750 -0.002174 0.001750 0.030303 -0.019764 -0.012502 -0.024229</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="58">0.017142 -0.025977 0.007696 0.008836 0.000479 -0.001839 -0.000406 0.009287 -0.003624 -0.001588 -0.001358 -0.002534 -0.006514 -0.019139 -0.005161 -0.003549 -0.000925 0.007107 0.054849 -1.039341 0.033404 0.001103 0.008748 0.003275 -0.001369 -0.006448 0.001802 -0.003136 -0.001351 -0.006079 0.003844 0.001567 0.011701 0.000695 -0.001608 -0.003903 -0.001295 -0.001015 -0.001161 -0.000901 -0.001854 -0.002177 0.000310 -0.007431 -0.012930 0.147640 -0.002791 -0.004318 -0.004012 -0.001918 0.000516 -0.002509 0.009379 0.000917 -0.034361 0.012716 0.028029 0.018617</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="58">0.043749 0.017068 0.071365 -0.009025 -0.002986 -0.001013 -0.001695 -0.008508 -0.001539 -0.001406 -0.001275 -0.002660 -0.009580 0.019239 -0.005258 -0.004921 -0.006408 -0.011039 -0.073434 1.776684 -0.007683 -0.004451 -0.006355 -0.004222 -0.001019 0.006336 0.000953 -0.003271 -0.002312 0.004236 -0.001491 -0.004530 -0.007432 -0.001979 -0.002121 -0.001634 -0.000968 -0.000901 -0.001101 -0.000998 -0.002795 -0.001980 -0.005972 -0.006344 0.000715 -0.079007 -0.002905 -0.003536 -0.002804 -0.002413 -0.003594 -0.008241 -0.007205 -0.002666 0.004058 0.007047 -0.015527 0.005613</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="58">0.041395 0.000015 -0.052757 -0.014210 -0.008006 0.000376 0.011138 0.015588 -0.001594 0.000133 0.000401 0.001570 0.012524 0.066726 0.000973 -0.003397 -0.008700 -0.018998 -0.021243 0.389388 -0.000758 -0.006320 -0.007023 -0.010078 -0.004173 -0.003986 -0.005456 -0.002180 0.005084 0.005513 0.007280 0.006928 0.008493 0.010173 -0.002079 -0.000652 0.000502 -0.000263 -0.000053 0.000588 0.002865 0.001505 0.008578 0.011307 0.010027 -0.072095 0.001267 0.000044 -0.002742 -0.001913 -0.005178 -0.012543 -0.008878 -0.006468 -0.017662 -0.019870 0.013647 0.007362</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="58">-0.002140 0.004972 0.003130 0.001999 -0.006829 0.000303 0.008124 -0.003863 0.003351 0.000949 0.000025 -0.000500 -0.000474 -0.073767 0.000004 0.001952 -0.000650 0.001098 -0.047379 -0.466912 0.013763 -0.000206 0.000098 0.004712 -0.004964 -0.011417 -0.005233 -0.001566 0.004324 0.011482 0.004927 -0.000946 -0.001462 -0.007712 0.001678 0.004166 0.001227 0.000698 -0.000272 0.000046 0.000320 -0.001764 -0.000124 0.009019 -0.030822 -0.026789 0.000446 -0.003104 0.004751 0.000793 -0.000621 -0.006042 0.000583 0.004052 0.038618 0.019883 -0.000568 -0.005053</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="58">-0.007053 -0.012687 -0.005093 -0.003911 0.005896 -0.000526 0.007830 -0.007828 -0.000982 -0.000011 -0.000051 -0.000161 -0.001050 -0.074894 0.000137 -0.000566 -0.001748 -0.002265 -0.010806 -0.749221 -0.018174 -0.000095 0.000258 -0.005452 0.002863 0.005359 0.007266 -0.000172 0.002608 0.005399 0.007333 -0.001105 -0.003262 -0.007382 -0.000538 -0.000245 0.000168 -0.000070 -0.000017 -0.000005 0.000043 -0.000396 0.000157 0.004656 0.000332 0.023405 0.000056 -0.000077 -0.001094 -0.000210 0.000335 0.003716 -0.002306 -0.004570 -0.012772 -0.035763 -0.005547 -0.038074</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9179 -0.3967 -0.0068 0.3481 0.797 0.4936 -0.1904 -0.4555 0.8696</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0788 0.0309 0.0479</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.028 6.67 10.358</vector3>
                     <vector3 dictRef="g:coupling.g">-6.076 2.38 3.696</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.68 2.225 3.455</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0348 0.9633 0.2662 0.9402 0.1219 -0.318 0.3388 -0.2392 0.9099</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0295 0.0072 0.0223</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.137 0.279 0.858</vector3>
                     <vector3 dictRef="g:coupling.g">-0.406 0.099 0.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.379 0.093 0.286</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9043 0.427 -0.0037 -0.4218 0.8945 0.1483 0.0666 -0.1325 0.9889</matrix>
                     <vector3 dictRef="g:coupling.au">-0.104 0.0317 0.0723</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.48 6.859 15.621</vector3>
                     <vector3 dictRef="g:coupling.g">-8.021 2.447 5.574</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.499 2.288 5.211</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6327 0.5638 0.5309 -0.5063 -0.2177 0.8344 -0.586 0.7967 -0.1477</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0108 -0.0092 0.02</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.449 -1.237 2.686</vector3>
                     <vector3 dictRef="g:coupling.g">-0.517 -0.441 0.958</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.483 -0.413 0.896</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3938 -0.2516 0.8841 0.6333 0.7714 -0.0625 0.6662 -0.5845 -0.4631</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0066 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.034 -0.882 1.916</vector3>
                     <vector3 dictRef="g:coupling.g">-0.369 -0.315 0.684</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.345 -0.294 0.639</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0941 0.8921 0.4419 -0.0286 -0.4461 0.8945 0.9952 0.0715 0.0675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -8.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.102 0.389</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.036 0.139</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.034 0.13</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6073 0.7826 -0.1369 -0.4634 -0.2091 0.8611 0.6453 0.5864 0.4897</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 -0.008 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.398 -1.069 2.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.499 -0.382 0.88</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.466 -0.357 0.823</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5987 0.6025 0.5278 0.5741 -0.1369 0.8073 0.5586 0.7863 -0.2639</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0131 -0.0099 0.023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.753 -1.332 3.085</vector3>
                     <vector3 dictRef="g:coupling.g">-0.625 -0.475 1.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.585 -0.444 1.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0553 0.952 0.3012 -0.4157 -0.2523 0.8738 0.9078 -0.1735 0.3817</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0028 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.54 -0.382 0.923</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 -0.136 0.329</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.18 -0.128 0.308</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1691 0.659 0.7328 0.1135 0.7516 -0.6498 0.979 0.0267 0.2019</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.219 -0.209 0.428</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.075 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.07 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0945 0.9324 0.3488 0.0299 -0.3476 0.9372 0.9951 0.099 0.005</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.19 -0.168 0.359</vector3>
                     <vector3 dictRef="g:coupling.g">-0.068 -0.06 0.128</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.056 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1589 0.9252 0.3445 0.1248 -0.3273 0.9366 0.9794 0.1918 -0.0635</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.384 -0.358 0.743</vector3>
                     <vector3 dictRef="g:coupling.g">-0.137 -0.128 0.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.128 -0.12 0.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3843 0.8817 0.2736 0.1355 -0.2393 0.9614 0.9132 0.4066 -0.0275</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0094 0.0217</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.65 -1.259 2.91</vector3>
                     <vector3 dictRef="g:coupling.g">-0.589 -0.449 1.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.551 -0.42 0.971</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3745 0.8529 0.3638 0.7357 0.0345 0.6765 -0.5644 -0.521 0.6403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0804 -0.0648 0.1452</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.787 -8.696 19.483</vector3>
                     <vector3 dictRef="g:coupling.g">-3.849 -3.103 6.952</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.598 -2.901 6.499</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0403 -0.6572 0.7526 -0.0473 0.7512 0.6584 0.9981 0.0621 8.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0051 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.722 -0.685 1.406</vector3>
                     <vector3 dictRef="g:coupling.g">-0.257 -0.244 0.502</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.241 -0.228 0.469</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1166 0.0985 0.9883 0.2631 0.9626 -0.0649 0.9577 -0.2525 0.1382</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0044 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.699 -0.596 1.295</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.213 0.462</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.199 0.432</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3676 0.6054 0.7059 -0.3906 -0.5884 0.708 0.844 -0.5359 0.0202</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 -0.0046 0.0128</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.107 -0.617 1.723</vector3>
                     <vector3 dictRef="g:coupling.g">-0.395 -0.22 0.615</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.369 -0.206 0.575</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6963 0.6639 0.2727 -0.2451 -0.1371 0.9598 -0.6746 0.7351 -0.0672</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0137 -0.011 0.0247</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.845 -1.476 3.321</vector3>
                     <vector3 dictRef="g:coupling.g">-0.658 -0.527 1.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.615 -0.492 1.108</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3993 0.1216 0.9087 0.7741 0.4863 -0.4052 -0.4912 0.8653 0.1001</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0957 0.03 0.0657</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.842 4.031 8.811</vector3>
                     <vector3 dictRef="g:coupling.g">-4.582 1.438 3.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.284 1.345 2.939</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4452 0.8837 0.1449 0.8745 0.3942 0.2827 -0.1927 -0.2525 0.9482</matrix>
                     <vector3 dictRef="g:coupling.au">-1.3583 -0.7127 2.0711</vector3>
                     <vector3 dictRef="g:coupling.mhz">41.048 21.538 -62.586</vector3>
                     <vector3 dictRef="g:coupling.g">14.647 7.685 -22.332</vector3>
                     <vector3 dictRef="g:coupling.ten">13.692 7.184 -20.876</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Cr</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">53</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8401 -0.132 -0.5261 0.5353 0.3581 0.765 -0.0874 0.9243 -0.3715</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0342 -0.0066 0.0408</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.592 -0.88 5.472</vector3>
                     <vector3 dictRef="g:coupling.g">-1.639 -0.314 1.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.532 -0.294 1.825</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3152 0.3661 0.8756 0.5596 0.6735 -0.483 0.7665 -0.6422 -0.0074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0041 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.436 -2.177 4.613</vector3>
                     <vector3 dictRef="g:coupling.g">-0.869 -0.777 1.646</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.813 -0.726 1.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.267 -0.1399 0.9535 0.8599 0.412 0.3013 -0.435 0.9004 0.0103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 -0.0057 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.426 -3.054 6.479</vector3>
                     <vector3 dictRef="g:coupling.g">-1.222 -1.09 2.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.143 -1.019 2.161</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7232 0.6853 0.086 -0.3011 0.2008 0.9322 -0.6216 0.7 -0.3516</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0069 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.291 -3.692 7.983</vector3>
                     <vector3 dictRef="g:coupling.g">-1.531 -1.317 2.848</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.431 -1.231 2.663</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6238 0.1227 0.7719 0.2884 0.8817 -0.3733 0.7264 -0.4555 -0.5146</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0039 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.441 -2.106 4.547</vector3>
                     <vector3 dictRef="g:coupling.g">-0.871 -0.751 1.622</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.814 -0.702 1.517</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7164 -0.2703 0.6432 0.3832 0.9229 -0.0389 -0.583 0.2743 0.7647</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0083 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.607 -4.444 9.051</vector3>
                     <vector3 dictRef="g:coupling.g">-1.644 -1.586 3.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.537 -1.482 3.019</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8916 0.2616 0.3697 0.0793 0.7134 -0.6962 -0.4459 0.6501 0.6153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0059 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.482 -3.146 6.627</vector3>
                     <vector3 dictRef="g:coupling.g">-1.242 -1.122 2.365</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.161 -1.049 2.211</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.247 0.7139 0.6552 -0.0317 -0.6699 0.7418 0.9685 -0.204 -0.1429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.003 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.16 -1.627 3.787</vector3>
                     <vector3 dictRef="g:coupling.g">-0.771 -0.58 1.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.721 -0.543 1.263</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5882 0.3266 0.7398 -0.2233 0.8136 -0.5368 0.7773 0.4809 0.4057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.454 -2.383 4.837</vector3>
                     <vector3 dictRef="g:coupling.g">-0.876 -0.85 1.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.818 -0.795 1.613</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6441 0.7173 0.2656 -0.4193 -0.6215 0.6618 0.6398 0.3149 0.7011</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0081 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.818 -4.326 9.144</vector3>
                     <vector3 dictRef="g:coupling.g">-1.719 -1.544 3.263</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.607 -1.443 3.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8567 -0.5084 -0.0868 -0.1921 -0.4708 0.8611 0.4787 0.7211 0.501</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0066 0.0138</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.827 -3.521 7.348</vector3>
                     <vector3 dictRef="g:coupling.g">-1.366 -1.256 2.622</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.277 -1.174 2.451</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4342 0.5847 0.6853 0.5182 -0.4602 0.7209 0.7369 0.6681 -0.1032</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0045 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.6 -2.403 5.003</vector3>
                     <vector3 dictRef="g:coupling.g">-0.928 -0.858 1.785</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.867 -0.802 1.669</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5631 -0.107 0.8194 0.7272 -0.4069 -0.5528 0.3926 0.9072 -0.1513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0079 0.0159</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.274 -4.22 8.494</vector3>
                     <vector3 dictRef="g:coupling.g">-1.525 -1.506 3.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.426 -1.408 2.833</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7141 -0.6984 0.0487 0.311 0.3788 0.8717 0.6272 0.6073 -0.4877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0079 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.904 -4.236 9.14</vector3>
                     <vector3 dictRef="g:coupling.g">-1.75 -1.511 3.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.636 -1.413 3.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2738 -0.0546 0.9602 0.2881 0.9479 0.1361 0.9176 -0.3139 0.2438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0023 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.371 -1.236 2.607</vector3>
                     <vector3 dictRef="g:coupling.g">-0.489 -0.441 0.93</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.457 -0.412 0.87</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.105 0.9909 -0.0839 -0.407 0.1198 0.9055 0.9074 -0.0609 0.4159</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0035 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.108 -1.888 3.997</vector3>
                     <vector3 dictRef="g:coupling.g">-0.752 -0.674 1.426</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.703 -0.63 1.333</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3264 0.0641 0.9431 -0.1022 0.9895 -0.1026 0.9397 0.1299 0.3164</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0014 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.737 -0.728 1.464</vector3>
                     <vector3 dictRef="g:coupling.g">-0.263 -0.26 0.523</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.246 -0.243 0.488</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1956 0.2778 0.9405 0.1449 0.9567 -0.2525 0.9699 -0.0869 0.2274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.569 -0.553 1.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.197 0.4</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.184 0.374</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0457 0.9157 0.3993 0.0672 -0.4016 0.9133 0.9967 -0.0149 -0.0799</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.625 -0.594 1.219</vector3>
                     <vector3 dictRef="g:coupling.g">-0.223 -0.212 0.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.208 -0.198 0.407</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1834 0.8774 0.4433 0.0746 -0.4372 0.8962 0.9802 0.1974 0.0148</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.548 -0.529 1.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.195 -0.189 0.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.183 -0.176 0.359</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3359 0.8476 0.4107 0.1137 -0.3964 0.911 0.935 0.3527 0.0368</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0028 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.584 -1.48 3.064</vector3>
                     <vector3 dictRef="g:coupling.g">-0.565 -0.528 1.093</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.528 -0.494 1.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2258 0.9739 -0.0232 0.2403 0.0787 0.9675 0.9441 0.2129 -0.2518</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.343 -1.308 2.65</vector3>
                     <vector3 dictRef="g:coupling.g">-0.479 -0.467 0.946</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.448 -0.436 0.884</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4334 -0.5888 0.6823 -0.404 0.5498 0.7311 0.8055 0.5925 -4.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0058 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.301 -3.087 6.387</vector3>
                     <vector3 dictRef="g:coupling.g">-1.178 -1.101 2.279</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.101 -1.03 2.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3159 0.9197 -0.233 -0.3958 0.0955 0.9134 0.8623 0.3807 0.3339</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0125 -0.0098 0.0223</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.666 -5.211 11.877</vector3>
                     <vector3 dictRef="g:coupling.g">-2.379 -1.859 4.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.224 -1.738 3.962</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6151 -0.4237 0.6649 0.1664 0.8941 0.4157 0.7707 0.1451 -0.6205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.028 -0.0109 0.0389</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.945 -5.82 20.765</vector3>
                     <vector3 dictRef="g:coupling.g">-5.333 -2.077 7.409</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.985 -1.941 6.926</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.763 0.1592 0.6265 -0.5748 -0.2765 0.7702 -0.2959 0.9477 0.1194</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1057 -0.0674 0.1731</vector3>
                     <vector3 dictRef="g:coupling.mhz">-56.386 -35.971 92.357</vector3>
                     <vector3 dictRef="g:coupling.g">-20.12 -12.835 32.955</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.808 -11.999 30.807</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1512 0.9717 0.1817 -0.0233 -0.1873 0.982 0.9882 0.1443 0.051</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0029 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.589 -1.561 3.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.567 -0.557 1.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.53 -0.521 1.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1769 0.6846 0.7072 -0.1724 0.7289 -0.6625 0.969 0.0047 -0.2469</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0043 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.34 -2.272 4.613</vector3>
                     <vector3 dictRef="g:coupling.g">-0.835 -0.811 1.646</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.781 -0.758 1.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.419 -0.2636 0.8689 0.0889 0.9404 0.3282 0.9036 -0.2147 0.3706</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0047 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.541 -2.483 5.024</vector3>
                     <vector3 dictRef="g:coupling.g">-0.907 -0.886 1.793</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.848 -0.828 1.676</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1697 -0.2072 0.9635 0.2367 0.9405 0.244 0.9566 -0.2694 0.1106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.338 -1.309 2.647</vector3>
                     <vector3 dictRef="g:coupling.g">-0.477 -0.467 0.945</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.446 -0.437 0.883</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3816 0.4008 0.8329 0.4861 0.6795 -0.5496 0.7862 -0.6146 -0.0645</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0035 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.983 -1.845 3.828</vector3>
                     <vector3 dictRef="g:coupling.g">-0.708 -0.658 1.366</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.662 -0.616 1.277</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3087 0.7774 -0.5481 0.4635 0.3803 0.8003 0.8306 -0.5011 -0.2429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0101 -0.01 0.0201</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.394 -5.322 10.716</vector3>
                     <vector3 dictRef="g:coupling.g">-1.925 -1.899 3.824</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.799 -1.775 3.574</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4533 0.3437 0.8224 0.7564 0.3397 -0.5589 -0.4715 0.8755 -0.106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0066 0.0144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.187 -3.517 7.704</vector3>
                     <vector3 dictRef="g:coupling.g">-1.494 -1.255 2.749</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.397 -1.173 2.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1715 0.6596 0.7318 0.7379 0.4062 -0.539 0.6527 -0.6325 0.4171</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0048 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.114 -2.545 5.659</vector3>
                     <vector3 dictRef="g:coupling.g">-1.111 -0.908 2.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.039 -0.849 1.888</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1743 0.9758 0.1323 -0.5836 -0.0059 0.812 0.7931 -0.2188 0.5684</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0392 -0.0236 0.0629</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.941 -12.595 33.536</vector3>
                     <vector3 dictRef="g:coupling.g">-7.472 -4.494 11.966</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.985 -4.201 11.186</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9127 0.0899 -0.3986 0.2158 0.7224 0.657 -0.3471 0.6856 -0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0304 -0.0257 0.0562</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.223 -13.736 29.959</vector3>
                     <vector3 dictRef="g:coupling.g">-5.789 -4.901 10.69</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.412 -4.582 9.993</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7326 -0.2943 -0.6137 0.6168 -0.0942 0.7814 0.2878 0.9511 -0.1125</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0175 -0.0153 0.0328</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.342 -8.167 17.509</vector3>
                     <vector3 dictRef="g:coupling.g">-3.333 -2.914 6.248</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.116 -2.724 5.84</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT80495.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2019-05-30T20:52:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.10099472e-01 4.77298037e-01 5.27500854e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.01066482e+02 -7.86593662e+00 3.09840451e+02 7.04363075e+00 -3.37369578e+00 2.49551273e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-835.0972 -27.5359 -4.6024 -0.0015 -0.0013 -0.0011 7.0908 27.8952 32.2909</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="cc:frequency" size="168">-835.0940 25.5541 31.3588 35.8004 52.2288 55.5807 69.8665 93.3005 104.3373 109.2222 111.9359 129.5937 142.9982 156.1821 164.6648 174.6071 178.5495 187.5495 198.4701 208.3219 214.3154 219.6388 221.9345 226.7434 237.2997 243.0528 253.1432 262.0717 265.7382 281.8504 313.4792 326.3311 346.2417 348.3255 357.0347 392.9667 394.8053 423.0281 436.3737 464.0186 485.8084 499.2294 591.4727 602.1513 619.5972 686.0411 702.2231 734.0284 737.1669 739.4008 765.7283 785.8418 798.9179 800.7611 831.8185 844.4324 847.0999 856.3393 861.9402 867.6975 870.7434 875.7264 881.8462 892.1844 915.9847 924.6296 935.4546 940.3890 960.5819 968.8221 971.4082 973.7198 978.4387 987.0292 997.1652 1016.5121 1025.1805 1063.2417 1066.5122 1098.0169 1115.6210 1127.9386 1133.2121 1152.6029 1154.4670 1174.4746 1207.0525 1212.8754 1216.2065 1233.6888 1238.8113 1282.9141 1293.4283 1296.9060 1300.7868 1308.0133 1327.1627 1329.2720 1331.2255 1336.1650 1340.7807 1346.4042 1353.7872 1355.1555 1360.5009 1360.7959 1372.5317 1388.6343 1407.4971 1409.7504 1423.3189 1434.3163 1440.5525 1449.9472 1451.8777 1455.5233 1456.8929 1466.4222 1468.1553 1470.4273 1472.1497 1476.9356 1492.1868 1495.2868 1497.8464 1501.3498 1504.6192 1506.2620 1511.2907 1524.4828 1611.7151 1886.1920 2924.2636 3010.8447 3018.2384 3023.1636 3024.3212 3033.1261 3037.7233 3047.9082 3051.3372 3053.9794 3054.2165 3055.9619 3057.2962 3058.4427 3061.1896 3063.5594 3068.0368 3073.0908 3085.6699 3095.9806 3102.4342 3106.5055 3113.3337 3123.6119 3127.1812 3135.8864 3148.4928 3156.0316 3158.0877 3158.7939 3159.7087 3167.3566 3169.0298 3170.8787 3175.5037 3206.5936</array>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a52" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.13222199999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H21NP2.C8H15.Cr.H/c1-11(2)10(12(3)4)9-7-5-6-8-9;1-3-5-7-8-6-4-2;;/h9H,5-8H2,1-4H3;3H,1-2,4-8H2;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,8,10,11,9,12,6,2,1,3;21,19,14,18,13,17,15,16;20;46/E:(1,2,3,4)(5,6)(7,8)(11,12);;;/CRV:;1.3,2.3,3.3;;/rA:58PNP4CCCCCCCCCCC3CCCCCCrC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s3;s3;s6;s9;s10;s6s11;;s13;s13;s15;s16;s17;s18;s3s19;s14;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s20;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
