<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C1-31</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">BASTIABS</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Molecule Name</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">utpssh/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">symmetry=none</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(maxcycle=128,xqc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(cpcm,solvent=cyclohexane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">iop(3/175=1219000,3/176=1223000)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="6">
               <atomArray>
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                        x3="-0.74046"
                        y3="1.38502"
                        z3="-0.18825"/>
                  <atom elementType="Co"
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                        x3="-0.76725"
                        y3="-1.39312"
                        z3="-0.06042"/>
                  <atom elementType="Co"
                        id="a4"
                        x3="1.30839"
                        y3="-0.07061"
                        z3="-1.13769"/>
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                        y3="1.69978"
                        z3="0.39014"/>
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                        z3="-1.02568"/>
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                        x3="-6.38922"
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                        z3="-1.24876"/>
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                        y3="-1.90831"
                        z3="-2.05718"/>
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                        x3="-4.68313"
                        y3="-2.00211"
                        z3="-3.10305"/>
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                        y3="-1.72234"
                        z3="-1.73378"/>
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                        x3="-2.25801"
                        y3="-1.65636"
                        z3="-2.48493"/>
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                        x3="3.8802"
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                        z3="-0.70093"/>
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                        z3="-0.85794"/>
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                        z3="0.09857"/>
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                        y3="-1.27406"
                        z3="-0.2871"/>
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                        x3="5.70718"
                        y3="-2.23504"
                        z3="-0.12333"/>
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                        y3="-1.23578"
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                        y3="-2.1351"
                        z3="-0.71388"/>
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                        z3="2.34314"/>
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                        z3="3.34483"/>
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                        x3="0.33707"
                        y3="4.29995"
                        z3="3.40601"/>
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                        x3="-0.78305"
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                        z3="4.33961"/>
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                        id="a39"
                        x3="-1.41308"
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                        z3="3.02881"/>
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                        x3="0.69082"
                        y3="2.34198"
                        z3="-2.45106"/>
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                        x3="0.97267"
                        y3="3.38871"
                        z3="-3.50629"/>
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                        id="a42"
                        x3="1.73406"
                        y3="4.08069"
                        z3="-3.11099"/>
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                        id="a43"
                        x3="0.0640"
                        y3="3.96314"
                        z3="-3.72719"/>
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                        id="a44"
                        x3="1.37155"
                        y3="2.92031"
                        z3="-4.41526"/>
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                        x3="0.6415"
                        y3="-2.58059"
                        z3="-2.22551"/>
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                        id="a46"
                        x3="0.90164"
                        y3="-3.72573"
                        z3="-3.17916"/>
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                        id="a47"
                        x3="-0.02739"
                        y3="-4.27583"
                        z3="-3.3768"/>
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                        id="a48"
                        x3="1.61709"
                        y3="-4.41546"
                        z3="-2.7025"/>
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                        id="a49"
                        x3="1.34542"
                        y3="-3.35667"
                        z3="-4.11255"/>
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                        x3="-0.41811"
                        y3="-2.37343"
                        z3="2.56967"/>
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                        x3="-0.64633"
                        y3="-3.38866"
                        z3="3.66746"/>
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                        x3="0.27159"
                        y3="-3.98666"
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                        id="a53"
                        x3="-1.47917"
                        y3="-4.05468"
                        z3="3.41052"/>
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                        id="a54"
                        x3="-0.8356"
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                        z3="4.6196"/>
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                        x3="-2.60884"
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                        z3="-0.60539"/>
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                        x3="-2.63938"
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                        z3="-0.45906"/>
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                        x3="3.2241"
                        y3="-0.07484"
                        z3="-0.82921"/>
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                        y3="1.2148"
                        z3="0.21373"/>
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                        y3="-1.22171"
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                        id="a62"
                        x3="-0.86432"
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                        z3="1.18624"/>
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                        id="a63"
                        x3="0.30539"
                        y3="1.59973"
                        z3="2.75662"/>
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                        x3="-0.23957"
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                        z3="-1.6283"/>
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                        y3="1.31183"
                        z3="-2.47271"/>
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                        x3="-0.29359"
                        y3="-2.74645"
                        z3="-1.38371"/>
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                        x3="1.40939"
                        y3="-1.5717"
                        z3="-2.34047"/>
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                        x3="0.27791"
                        y3="-1.35807"
                        z3="2.89189"/>
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                        id="a69"
                        x3="-0.91254"
                        y3="-2.63505"
                        z3="1.43265"/>
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               <bondArray>
                  <bond atomRefs2="a1 a68" order="S"/>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a1 a61" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a69" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
               </bondArray>
               <formula concise="C23H27Co3FeN3O12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">742.9036000000002</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">6</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.3Co.Fe.4O/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;/q3*-1;4*-2;3*+3;+2;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,69;2;3;4;1;58;59;60;61/E:3*(2,3)(4,5);4*(3,4);;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;/rA:69FeCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO/rB:;;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/bastiabs/feco3o4_noo_6_cychex/Gau-33468.inp" -scrdir="/cluster/work/users/bastiabs/feco3o4_noo_6_cychex/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c1-31-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=25GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=feco3o4_noo_6_cychex.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt scrf=(cpcm,</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=3,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=2101,71=1,72=17,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=5,53=17/2,8</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">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=3/2</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=3/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=17,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</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=2,7=128,8=3,13=1,38=5,53=17/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=3/2</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">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">56 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="69">55.9349393 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="69">-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 -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 /cluster/software/Gaussian/g16_C.01/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="85">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 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 9 9 11 11 13 13 15 15 15 17 17 19 19 21 21 23 23 25 25 25 27 27 29 29 31 31 33 33 35 35 35 36 36 36 40 40 40 41 41 41 45 45 45 46 46 46 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 3 58 60 61 63 68 3 4 55 58 59 60 62 64 4 56 58 59 61 66 69 57 59 60 61 65 67 6 7 55 8 9 10 11 12 13 14 55 16 17 56 18 19 20 21 22 23 24 56 26 27 57 28 29 30 31 32 33 34 57 36 62 63 37 38 39 41 64 65 42 43 44 46 66 67 47 48 49 51 68 69 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="85">2.7382 2.738 1.9608 1.8376 1.8377 1.9818 1.9818 2.7812 2.6867 1.9253 1.8675 1.8588 1.8654 1.9471 1.9515 2.6866 1.9251 1.8671 1.8592 1.8654 1.9511 1.9475 1.9404 1.8629 1.8799 1.8796 1.9262 1.9262 1.09 1.3933 1.3434 1.0909 1.3981 1.0921 1.3982 1.0909 1.3933 1.0898 1.3434 1.0898 1.3933 1.3434 1.0909 1.3981 1.0921 1.3982 1.0909 1.3933 1.0899 1.3434 1.09 1.3934 1.3425 1.091 1.3981 1.0921 1.3981 1.091 1.3934 1.09 1.3425 1.5126 1.2671 1.2726 1.1017 1.0985 1.0969 1.5128 1.2691 1.273 1.1022 1.0975 1.0976 1.5128 1.2691 1.2731 1.0976 1.1022 1.0974 1.5126 1.2725 1.2672 1.1017 1.0969 1.0985</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="184">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 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="184">2 2 2 3 3 3 58 58 58 58 60 60 61 63 1 1 1 1 1 3 3 3 3 4 4 4 4 55 55 55 55 58 58 58 59 59 60 60 62 1 1 1 1 1 2 2 2 2 4 4 4 4 56 56 56 56 58 58 58 59 59 61 61 66 2 2 2 2 3 3 3 3 57 57 57 57 59 59 59 59 60 60 61 65 6 6 7 5 5 8 7 7 10 9 9 12 11 11 14 16 16 17 15 15 18 17 17 20 19 19 22 21 21 24 26 26 27 25 25 28 27 27 30 29 29 32 31 31 34 36 36 62 35 35 35 37 37 38 41 41 64 40 40 40 42 42 43 46 46 66 45 45 45 47 47 48 51 51 68 50 50 50 52 52 53 2 2 5 3 3 15 4 4 25 1 1 2 1 2 4 3 4 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="184">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 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 35 35 35 36 36 36 36 36 36 40 40 40 41 41 41 41 41 41 45 45 45 46 46 46 46 46 46 50 50 50 51 51 51 51 51 51 55 55 55 56 56 56 57 57 57 60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="184">61 63 68 60 63 68 60 61 63 68 61 63 68 68 4 55 59 62 64 55 60 62 64 55 58 62 64 58 59 62 64 59 60 62 60 64 62 64 64 4 56 59 66 69 56 61 66 69 56 58 66 69 58 59 66 69 59 61 69 61 66 66 69 69 57 61 65 67 57 60 65 67 60 61 65 67 60 61 65 67 61 65 67 67 7 55 55 8 9 9 10 11 11 12 13 13 14 55 55 17 56 56 18 19 19 20 21 21 22 23 23 24 56 56 27 57 57 28 29 29 30 31 31 32 33 33 34 57 57 62 63 63 37 38 39 38 39 39 64 65 65 42 43 44 43 44 44 66 67 67 47 48 49 48 49 49 68 69 69 52 53 54 53 54 54 5 13 13 15 23 23 25 33 33 4 4 35 35 40 40 45 45 50 50</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                     <list cmlx:templateRef="lll">
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">68 63 60 64 62 61 66 69 59 67 65 68 63 60 64 62 61 66 69 59 67 65</array>
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                        <scalar dataType="xsd:double" dictRef="g:lll">167.9742</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.0683</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.3767</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.3626</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.9127</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.3614</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.6056</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="308">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 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="308">61 61 61 61 61 63 63 63 63 63 68 68 68 68 68 60 60 60 60 60 63 63 63 63 63 68 68 68 68 68 3 58 61 63 2 58 60 68 2 3 58 60 68 2 3 58 61 63 55 55 55 55 60 60 60 60 62 62 62 62 64 64 64 64 1 1 1 1 55 55 55 55 58 58 58 58 62 62 62 62 64 64 64 64 1 1 3 3 4 4 58 58 59 59 62 62 64 64 3 1 3 4 55 58 60 64 1 3 4 55 59 60 62 1 1 1 1 56 56 56 56 58 58 58 58 66 66 66 66 69 69 69 69 1 1 2 2 4 4 58 58 59 59 66 66 69 69 4 1 2 4 56 59 61 69 1 2 4 56 58 61 66 2 2 3 3 60 60 61 61 65 65 67 67 3 57 59 61 65 2 57 59 60 67 2 3 57 59 60 67 2 3 57 59 61 65 6 6 55 55 6 6 7 7 5 5 8 8 7 7 10 10 9 9 12 12 11 11 14 14 16 16 56 56 16 16 17 17 15 15 18 18 17 17 20 20 19 19 22 22 21 21 24 24 26 26 57 57 26 26 27 27 25 25 28 28 27 27 30 30 29 29 32 32 31 31 34 34 62 62 62 63 63 63 36 63 36 62 64 64 64 65 65 65 41 65 41 64 66 66 66 67 67 67 46 67 46 66 68 68 68 69 69 69 51 69 51 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="308">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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 50 50 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="308">2 2 2 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 60 60 60 60 61 61 61 61 63 63 63 63 63 68 68 68 68 68 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 55 55 55 55 55 55 55 55 55 55 55 55 55 55 58 62 62 62 62 62 62 62 64 64 64 64 64 64 64 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 56 56 56 56 56 56 56 56 56 56 56 56 56 56 59 66 66 66 66 66 66 66 69 69 69 69 69 69 69 57 57 57 57 57 57 57 57 57 57 57 57 60 60 60 60 60 61 61 61 61 61 65 65 65 65 65 65 67 67 67 67 67 67 7 7 7 7 55 55 55 55 9 9 9 9 11 11 11 11 13 13 13 13 55 55 55 55 17 17 17 17 56 56 56 56 19 19 19 19 21 21 21 21 23 23 23 23 56 56 56 56 27 27 27 27 57 57 57 57 29 29 29 29 31 31 31 31 33 33 33 33 57 57 57 57 36 36 36 36 36 36 62 62 63 63 41 41 41 41 41 41 64 64 65 65 46 46 46 46 46 46 66 66 67 67 51 51 51 51 51 51 68 68 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="308">4 55 59 62 64 4 55 59 62 64 4 55 59 62 64 4 56 59 66 69 4 56 59 66 69 4 56 59 66 69 4 4 4 4 4 4 4 4 35 35 35 35 35 50 50 50 50 50 56 61 66 69 56 61 66 69 56 61 66 69 56 61 66 69 57 61 65 67 57 61 65 67 57 61 65 67 57 61 65 67 57 61 65 67 5 13 5 13 5 13 5 13 5 13 5 13 5 13 1 35 35 35 35 35 35 35 40 40 40 40 40 40 40 57 60 65 67 57 60 65 67 57 60 65 67 57 60 65 67 57 60 65 67 15 23 15 23 15 23 15 23 15 23 15 23 15 23 2 45 45 45 45 45 45 45 50 50 50 50 50 50 50 25 33 25 33 25 33 25 33 25 33 25 33 1 1 1 1 1 1 1 1 1 1 40 40 40 40 40 40 45 45 45 45 45 45 8 9 8 9 2 13 2 13 10 11 10 11 12 13 12 13 14 55 14 55 2 5 2 5 18 19 18 19 3 23 3 23 20 21 20 21 22 23 22 23 24 56 24 56 3 15 3 15 28 29 28 29 4 33 4 33 30 31 30 31 32 33 32 33 34 57 34 57 4 25 4 25 37 38 39 37 38 39 2 2 1 1 42 43 44 42 43 44 2 2 4 4 47 48 49 47 48 49 3 3 4 4 52 53 54 52 53 54 1 1 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="308">-32.2202 97.2794 4.6002 -177.1789 -84.2099 149.6399 -80.8605 -173.5398 4.6812 97.6502 -118.4948 11.0048 -81.6744 96.5465 -170.4845 32.2273 -97.2287 -4.6002 84.1553 177.0373 118.547 -10.909 81.7195 170.475 -96.643 -149.5918 80.9522 173.5807 -97.6638 -4.7818 -42.9337 -86.0116 -0.1657 -170.6669 42.9303 86.0172 0.1658 170.6925 -5.1024 -47.9251 -48.3155 37.0759 -132.2454 48.1024 5.3196 48.5215 -36.8677 132.436 0.0131 179.9448 97.0668 -96.9996 -179.9406 -0.0088 -82.8869 83.0467 96.8691 -83.1992 -166.0773 -0.1436 -97.1638 82.768 -0.1101 165.8236 -56.7719 31.394 -145.2116 120.0677 170.5662 -101.268 82.1264 -12.5942 -95.4975 -7.3317 176.0627 81.3421 -5.4998 82.6661 -93.9395 171.3398 85.796 173.9618 -2.6438 -97.3644 39.841 -140.8339 89.2012 -91.4737 139.4527 -41.2223 47.2746 -133.4003 130.8064 -49.8685 -43.4305 135.8946 -139.018 40.3071 91.4495 -5.9448 33.737 -49.834 132.8903 39.4631 -47.7935 -135.715 47.4226 -34.2102 2.81 -133.5607 -40.5976 47.0701 135.3904 56.7627 -31.3959 -120.0533 145.2427 -170.5908 101.2506 12.5932 -82.1108 95.4861 7.3275 -81.3299 -176.0339 -85.8906 -174.0492 97.2934 2.5894 5.3346 -82.824 -171.4814 93.8146 -41.436 139.1934 -90.7689 89.8604 -141.0051 39.6242 -48.8315 131.7979 -132.3603 48.2691 137.5048 -41.8659 41.9856 -137.385 -92.7304 -47.2734 34.3954 -2.709 133.6405 40.7088 -46.9548 -135.1996 5.9677 -33.6073 49.9777 -132.8455 -39.43 47.8308 135.8145 -39.9306 133.738 -132.4919 41.1767 -45.7614 127.9072 -126.6698 46.9988 45.1817 -141.1497 142.3801 -43.9513 43.9249 -90.3642 87.7231 0.1629 177.0411 -43.9232 90.3626 -87.7066 -0.1629 -177.0016 3.3147 46.8116 -130.9064 46.8665 -40.2478 136.1247 -46.803 -3.2893 130.9318 -46.8571 40.2708 -136.1354 0.7708 -178.6792 179.9044 0.4544 -2.6596 178.0152 178.1457 -1.1796 179.8743 0.3255 0.4342 -179.1146 179.1352 -0.3848 -0.4137 -179.9337 179.1342 -0.3305 -0.3944 -179.8591 -178.2052 1.1165 2.2929 -178.3853 -0.693 178.7583 -179.943 -0.4916 2.5238 -178.1065 -178.1742 1.1955 -179.8539 -0.3045 -0.4125 179.1369 -179.1221 0.3995 0.4273 179.9489 -179.035 0.2934 0.4951 179.8235 178.2743 -1.0945 -2.3501 178.2811 -0.8123 178.7493 179.9467 -0.4916 -4.5122 -178.1638 174.7791 1.1275 -179.7807 -0.1544 -0.2268 179.3994 -179.4094 0.1681 0.2169 179.7944 -178.898 0.463 0.6868 -179.9521 -174.756 -1.1129 4.6472 178.2903 -101.0075 141.3489 18.5642 77.6196 -40.024 -162.8087 -177.3116 4.2421 -176.057 2.4058 90.3407 -28.138 -151.2369 -88.0658 153.4555 30.3565 -179.4796 -1.2834 175.8263 -2.3777 30.3096 -87.9907 153.4197 -151.291 90.4087 -28.1809 179.3491 1.1603 -175.7702 2.4253 -77.4241 162.9847 40.2018 101.2224 -18.3688 -141.1517 175.7893 -2.6953 177.4325 -4.0994</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <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:integer" dictRef="cc:uniqatoms">69</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">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  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=131</scalar>
               </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= 62481 NPrTT= 251013 LenC2= 52442 LenP2D= 130765.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 791 RedAO= T EigKep= 4.15D-04 NBF= 791</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 791 1.00D-06 EigRej= -1.00D+00 NBFU= 791</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">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 22 out of a maximum of 414</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"
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1.58717 1.57208 1.45054 1.61021 1.61377 1.51686 1.57733 1.56243 1.52498 1.64130 1.14980 2.35357 1.55727 2.35740 1.47898 1.68322 1.48186 2.28294 2.33964 2.37019 1.60451 1.45545 2.31520 1.57087 1.61898 1.57169 1.59388 1.45081 1.61234 1.61317 1.51669 1.57438 1.52728 1.55699 1.64485 2.35816 1.54789 1.47232 2.31509 2.35625 1.54663 2.31831 1.47203 1.58940 1.58784 1.60850 1.60983 1.52451 1.52489 1.55892 1.55629 1.45381 1.56973 1.57059 1.68576 2.14881 2.01222 2.12210 2.08955 2.07513 2.11849 2.10404 2.07493 2.10420 2.11900 2.07480 2.08936 2.14764 2.12260 2.01290 2.14805 2.01312 2.12198 2.08973 2.07495 2.11848 2.10402 2.07507 2.10407 2.11890 2.07488 2.08937 2.14911 2.12218 2.01180 2.14968 2.01129 2.12210 2.08988 2.07504 2.11826 2.10401 2.07522 2.10393 2.11837 2.07496 2.08985 2.14911 2.12223 2.01175 2.03732 2.03506 2.21074 1.89119 1.91698 1.93715 1.87772 1.90540 1.93389 2.01880 2.03270 2.23141 1.88964 1.92732 1.92893 1.88567 1.89410 1.93671 2.01820 2.03323 2.23150 1.92577 1.89046 1.92956 1.88399 1.93621 1.89644 2.03473 2.03654 2.21186 1.89070 1.93686 1.91780 1.90465 1.87805 1.93425 2.09137 2.09515 2.09665 2.09487 2.09114 2.09716 2.09156 2.09251 2.09667 1.73093 1.73104 2.15458 2.11630 2.14687 2.11628 2.14645 2.11670 2.10912 2.15829 2.98339 2.97612 3.16742 3.05871 3.04056 3.16508 3.05995 3.03625 3.11391 3.01866 3.02021 2.89692 3.37624 3.10479 3.06348 3.14982 3.17787 3.22494 3.13717 3.16744 3.18310 3.09721 -0.47113 1.82496 0.19878 -2.95104 -1.36677 2.43582 -1.55128 3.10573 -0.04410 1.54018 -1.88252 0.41357 -1.21261 1.92075 -2.77816 0.47158 -1.82346 -0.19815 1.36417 2.94786 1.88923 -0.40581 1.21950 2.78182 -1.91767 -2.42534 1.56280 -3.09507 -1.53275 0.05095 -0.65521 -1.44914 0.11841 -3.07449 0.65487 1.44856 -0.11848 3.08654 0.03502 -0.60308 -0.74281 0.81991 -2.40412 0.59144 -0.04011 0.73647 -0.82571 2.38894 -0.00218 3.10314 1.66743 -1.71499 -3.10696 -0.00165 -1.43736 1.46341 1.70494 -1.47293 -2.90864 -0.00788 -1.67603 1.42929 -0.00642 2.89434 -1.06949 0.50246 -2.59475 2.05188 2.93371 -1.77753 1.40845 -0.22811 -1.73853 -0.16658 3.01940 1.38283 -0.07807 1.49388 -1.60334 3.04329 1.48117 3.05312 -0.04409 -1.68065 0.68910 -2.45780 1.57436 -1.57254 2.46082 -0.68608 0.83822 -2.30868 2.28882 -0.85807 -0.77563 2.36066 -2.41696 0.71933 1.55148 0.07076 0.68071 -0.80241 2.42951 0.85373 -0.75616 -2.28043 0.82965 -0.62156 0.03010 -2.34736 -0.72713 0.78937 2.34853 1.07054 -0.50239 -2.04932 2.59769 -2.93698 1.77327 0.22634 -1.40984 1.74062 0.16768 -1.37925 -3.01543 -1.48432 -3.05726 1.67900 0.04282 0.08101 -1.49193 -3.03886 1.60815 -0.72670 2.40929 -1.61223 1.52376 -2.49493 0.64106 -0.87569 2.26030 -2.32637 0.80962 2.38238 -0.76481 0.73749 -2.40970 -1.62430 -0.82888 0.62501 -0.03160 2.34534 0.72636 -0.79012 -2.34383 -0.08211 -0.68693 0.79052 -2.43716 -0.86531 0.74649 2.27262 -0.69427 2.37228 -2.35085 0.71570 -0.79563 2.27092 -2.24972 0.81683 0.77479 -2.44184 2.46221 -0.75442 0.64665 -1.70943 1.40631 -0.12366 2.96527 -0.64689 1.71113 -1.40594 0.12361 -2.96222 0.07174 0.83947 -2.28675 0.82714 -0.69738 2.38196 -0.83820 -0.06734 2.28911 -0.82362 0.70126 -2.38079 0.01224 -3.12356 -3.14139 0.00600 -0.03536 3.11154 3.11738 -0.01890 -3.14149 0.00627 0.00600 -3.12942 3.12811 -0.00581 -0.00731 -3.14123 3.12506 -0.00697 -0.00900 -3.14103 -3.11687 0.01940 0.03359 -3.11332 -0.01071 3.12400 3.14095 -0.00753 0.02208 -3.11389 -3.12884 0.01837 -3.13955 -0.00436 -0.00495 3.13023 -3.12758 0.00547 0.00760 3.14066 -3.12125 0.00521 0.01195 3.13841 3.13001 -0.01718 -0.02559 3.11039 -0.01800 3.11842 3.14064 -0.00612 -0.04161 -3.10798 3.08420 0.01783 -3.14043 -0.00543 -0.00409 3.13090 -3.13114 0.00540 0.00386 3.14039 -3.12069 0.00619 0.01593 -3.14037 -3.08420 -0.01786 0.04378 3.11011 -1.85034 2.38620 0.24164 1.28041 -0.76623 -2.91080 3.06081 -0.06870 -3.12272 0.00680 1.50214 -0.55904 -2.70870 -1.61621 2.60579 0.45613 -3.09786 0.01739 3.03724 -0.07783 0.59756 -1.46119 2.74595 -2.56649 1.65795 -0.41810 3.10462 -0.01152 -3.04564 0.07031 -1.28884 2.90377 0.75838 1.84184 -0.24873 -2.39412 3.12084 -0.00859 -3.04920 0.08022</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">0.000018 0.000002 0.001219 0.000148</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.944829e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 9 9 11 11 13 13 15 15 15 17 17 19 19 21 21 23 23 25 25 25 27 27 29 29 31 31 33 33 35 35 35 36 36 36 40 40 40 41 41 41 45 45 45 46 46 46 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 3 58 60 61 63 68 3 4 55 58 59 60 62 64 4 56 58 59 61 66 69 57 59 60 61 65 67 6 7 55 8 9 10 11 12 13 14 55 16 17 56 18 19 20 21 22 23 24 56 26 27 57 28 29 30 31 32 33 34 57 36 62 63 37 38 39 41 64 65 42 43 44 46 66 67 47 48 49 51 68 69 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="85">2.6687 2.6662 1.9012 1.9699 1.9708 2.041 2.0394 2.8041 2.694 1.9347 1.9047 1.8559 1.8844 1.9601 1.9367 2.6937 1.9336 1.9033 1.8567 1.8835 1.9365 1.9621 1.9316 1.8685 1.8567 1.8556 1.9492 1.9492 1.0901 1.3938 1.3425 1.0912 1.3983 1.0924 1.398 1.0912 1.3938 1.0899 1.3423 1.09 1.3937 1.3424 1.0912 1.3983 1.0924 1.398 1.0912 1.3939 1.0901 1.3422 1.0903 1.3942 1.3432 1.0913 1.3985 1.0924 1.3985 1.0913 1.3941 1.0902 1.3431 1.5142 1.2674 1.2713 1.1018 1.0992 1.0969 1.5157 1.2718 1.2667 1.1023 1.0981 1.0976 1.5157 1.2716 1.2668 1.0982 1.1023 1.0975 1.5142 1.2719 1.2676 1.1019 1.097 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="184">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 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="184">2 2 2 3 3 3 58 58 58 58 60 60 61 63 1 1 1 1 1 3 3 3 3 4 4 4 4 55 55 55 55 58 58 58 59 59 60 60 62 1 1 1 1 1 2 2 2 2 4 4 4 4 56 56 56 56 58 58 58 59 59 61 61 66 2 2 2 2 3 3 3 3 57 57 57 57 59 59 59 59 60 60 61 65 6 6 7 5 5 8 7 7 10 9 9 12 11 11 14 16 16 17 15 15 18 17 17 20 19 19 22 21 21 24 26 26 27 25 25 28 27 27 30 29 29 32 31 31 34 36 36 62 35 35 35 37 37 38 41 41 64 40 40 40 42 42 43 46 46 66 45 45 45 47 47 48 51 51 68 50 50 50 52 52 53 2 2 5 3 3 15 4 4 25 1 1 2 1 2 4 3 4 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="184">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 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 35 35 35 36 36 36 36 36 36 40 40 40 41 41 41 41 41 41 45 45 45 46 46 46 46 46 46 50 50 50 51 51 51 51 51 51 55 55 55 56 56 56 57 57 57 60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="184">61 63 68 60 63 68 60 61 63 68 61 63 68 68 4 55 59 62 64 55 60 62 64 55 58 62 64 58 59 62 64 59 60 62 60 64 62 64 64 4 56 59 66 69 56 61 66 69 56 58 66 69 58 59 66 69 59 61 69 61 66 66 69 69 57 61 65 67 57 60 65 67 60 61 65 67 60 61 65 67 61 65 67 67 7 55 55 8 9 9 10 11 11 12 13 13 14 55 55 17 56 56 18 19 19 20 21 21 22 23 23 24 56 56 27 57 57 28 29 29 30 31 31 32 33 33 34 57 57 62 63 63 37 38 39 38 39 39 64 65 65 42 43 44 43 44 44 66 67 67 47 48 49 48 49 49 68 69 69 52 53 54 53 54 54 5 13 13 15 23 23 25 33 33 4 4 35 35 40 40 45 45 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="184">87.0935 83.4255 138.799 87.1249 138.1151 83.8118 89.7392 89.7614 93.0974 93.8253 77.5225 86.3115 86.1964 109.7164 65.8372 135.0405 89.1651 85.0466 134.8495 96.6451 84.8353 134.1087 130.9645 135.831 91.8872 132.9841 83.3601 90.2493 92.8316 90.9391 90.074 83.1091 92.2552 92.4647 86.91 90.3739 89.5189 87.3734 94.0382 65.8749 134.8518 89.2226 135.0652 84.7403 96.4415 84.9059 130.8027 134.0509 135.8026 91.927 83.3909 132.6508 90.0089 92.7616 90.0527 91.3225 83.125 92.3776 92.4272 86.8997 90.2059 87.5035 89.2087 94.2435 135.1125 88.6911 84.3571 132.646 135.0029 88.6187 132.8299 84.3413 91.0643 90.9747 92.1602 92.2354 87.3501 87.3715 89.3196 89.1692 83.3027 89.9359 89.9847 96.5877 123.1174 115.292 121.5874 119.7223 118.896 121.3809 120.5529 118.8843 120.5618 121.41 118.8773 119.7112 123.0511 121.616 115.3308 123.0743 115.3427 121.5806 119.7329 118.8859 121.38 120.5516 118.8927 120.5547 121.4041 118.8822 119.7119 123.1346 121.5919 115.2683 123.1675 115.2383 121.5876 119.7413 118.8908 121.3672 120.5509 118.9015 120.5464 121.3739 118.8862 119.7393 123.1351 121.595 115.265 116.7292 116.6008 126.6667 108.3559 109.8356 110.9906 107.5861 109.1702 110.8044 115.6686 116.465 127.8506 108.2686 110.428 110.5191 108.042 108.5226 110.9654 115.6352 116.4949 127.8553 110.3401 108.314 110.5549 107.9467 110.9372 108.6557 116.5808 116.6847 126.7311 108.3286 110.974 109.8818 109.1282 107.6048 110.8247 119.8282 120.0421 120.129 120.027 119.814 120.1582 119.838 119.8918 120.1303 99.1697 99.1755 123.4483 121.2556 123.0066 121.2539 122.983 121.2773 120.8433 123.6609</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                               size="307">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0927527332</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">CycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.016500</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.035188</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="6">
                        <atomArray>
                           <atom elementType="Fe"
                                 id="a1"
                                 x3="0.829158"
                                 y3="0.060928"
                                 z3="1.622984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a2"
                                 x3="-0.740464"
                                 y3="1.38502"
                                 z3="-0.188246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a3"
                                 x3="-0.767252"
                                 y3="-1.393121"
                                 z3="-0.060416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a4"
                                 x3="1.308391"
                                 y3="-0.070606"
                                 z3="-1.137687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.504176"
                                 y3="1.699777"
                                 z3="0.390144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-3.097097"
                                 y3="1.617679"
                                 z3="1.3979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.860682"
                                 y3="1.887878"
                                 z3="0.133523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-5.561372"
                                 y3="1.971327"
                                 z3="0.965464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.294305"
                                 y3="1.953856"
                                 z3="-1.194029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-6.351666"
                                 y3="2.098542"
                                 z3="-1.425819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.353707"
                                 y3="1.822065"
                                 z3="-2.220116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.648894"
                                 y3="1.85321"
                                 z3="-3.269864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.013862"
                                 y3="1.637402"
                                 z3="-1.885421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.229069"
                                 y3="1.513671"
                                 z3="-2.631407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.536361"
                                 y3="-1.631038"
                                 z3="0.540567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.129188"
                                 y3="-1.491823"
                                 z3="1.541861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.895384"
                                 y3="-1.815936"
                                 z3="0.295318">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.597126"
                                 y3="-1.836129"
                                 z3="1.130305">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.329886"
                                 y3="-1.960483"
                                 z3="-1.02568">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.389219"
                                 y3="-2.104379"
                                 z3="-1.248764">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.387459"
                                 y3="-1.908307"
                                 z3="-2.057176">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.683133"
                                 y3="-2.002113"
                                 z3="-3.103054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.044995"
                                 y3="-1.722344"
                                 z3="-1.73378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.258009"
                                 y3="-1.65636"
                                 z3="-2.484931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.880199"
                                 y3="1.08943"
                                 z3="-0.700926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.283175"
                                 y3="1.987782"
                                 z3="-0.85794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.233648"
                                 y3="1.132852"
                                 z3="-0.372703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.736368"
                                 y3="2.096369"
                                 z3="-0.277242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.916008"
                                 y3="-0.069342"
                                 z3="-0.1634">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.976262"
                                 y3="-0.067193"
                                 z3="0.09857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.217382"
                                 y3="-1.274064"
                                 z3="-0.287097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.707184"
                                 y3="-2.235045"
                                 z3="-0.123333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.864516"
                                 y3="-1.235783"
                                 z3="-0.618519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.256097"
                                 y3="-2.135098"
                                 z3="-0.713879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.374978"
                                 y3="2.592466"
                                 z3="2.343138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.588519"
                                 y3="3.705604"
                                 z3="3.344831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.337068"
                                 y3="4.299945"
                                 z3="3.406007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.783052"
                                 y3="3.282231"
                                 z3="4.339613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.41308"
                                 y3="4.356364"
                                 z3="3.028805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="0.690815"
                                 y3="2.34198"
                                 z3="-2.45106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.972671"
                                 y3="3.388712"
                                 z3="-3.506294">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.734058"
                                 y3="4.08069"
                                 z3="-3.110988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.0640"
                                 y3="3.963142"
                                 z3="-3.727192">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.371548"
                                 y3="2.920309"
                                 z3="-4.415265">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.641496"
                                 y3="-2.580593"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="0.901639"
                                 y3="-3.725726"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.027392"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.617088"
                                 y3="-4.415458"
                                 z3="-2.702496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.345415"
                                 y3="-3.356668"
                                 z3="-4.112554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-0.418108"
                                 y3="-2.373426"
                                 z3="2.569665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-0.646332"
                                 y3="-3.388659"
                                 z3="3.66746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.271589"
                                 y3="-3.98666"
                                 z3="3.783525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.479174"
                                 y3="-4.054684"
                                 z3="3.410515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.835596"
                                 y3="-2.874522"
                                 z3="4.619595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a55"
                                 x3="-2.608836"
                                 y3="1.590258"
                                 z3="-0.605387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a56"
                                 x3="-2.639383"
                                 y3="-1.598778"
                                 z3="-0.459055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a57"
                                 x3="3.224102"
                                 y3="-0.074835"
                                 z3="-0.829209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a58"
                                 x3="-1.055874"
                                 y3="0.054151"
                                 z3="1.083285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a59"
                                 x3="-0.543632"
                                 y3="-0.061658"
                                 z3="-1.338634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a60"
                                 x3="1.073124"
                                 y3="1.214798"
                                 z3="0.21373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a61"
                                 x3="1.049695"
                                 y3="-1.22171"
                                 z3="0.325561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a62"
                                 x3="-0.864322"
                                 y3="2.758524"
                                 z3="1.186237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a63"
                                 x3="0.305387"
                                 y3="1.599726"
                                 z3="2.756622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a64"
                                 x3="-0.23957"
                                 y3="2.603025"
                                 z3="-1.628295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a65"
                                 x3="1.438443"
                                 y3="1.311832"
                                 z3="-2.472711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a66"
                                 x3="-0.293592"
                                 y3="-2.746451"
                                 z3="-1.383706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a67"
                                 x3="1.409392"
                                 y3="-1.571699"
                                 z3="-2.340468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a68"
                                 x3="0.277913"
                                 y3="-1.358065"
                                 z3="2.891887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a69"
                                 x3="-0.912535"
                                 y3="-2.635049"
                                 z3="1.432652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a68" order="S"/>
                           <bond atomRefs2="a1 a63" order="S"/>
                           <bond atomRefs2="a1 a58" order="S"/>
                           <bond atomRefs2="a1 a61" order="S"/>
                           <bond atomRefs2="a1 a60" order="S"/>
                           <bond atomRefs2="a2 a64" order="S"/>
                           <bond atomRefs2="a2 a62" order="S"/>
                           <bond atomRefs2="a2 a55" order="S"/>
                           <bond atomRefs2="a2 a58" order="S"/>
                           <bond atomRefs2="a2 a60" order="S"/>
                           <bond atomRefs2="a2 a59" order="S"/>
                           <bond atomRefs2="a3 a66" order="S"/>
                           <bond atomRefs2="a3 a69" order="S"/>
                           <bond atomRefs2="a3 a56" order="S"/>
                           <bond atomRefs2="a3 a58" order="S"/>
                           <bond atomRefs2="a3 a61" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a57" order="S"/>
                           <bond atomRefs2="a4 a65" order="S"/>
                           <bond atomRefs2="a4 a67" order="S"/>
                           <bond atomRefs2="a4 a60" order="S"/>
                           <bond atomRefs2="a4 a61" order="S"/>
                           <bond atomRefs2="a4 a59" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a55" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a56" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a56" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a63" order="S"/>
                           <bond atomRefs2="a35 a62" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
                           <bond atomRefs2="a40 a64" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a67" order="S"/>
                           <bond atomRefs2="a45 a66" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a50 a68" order="S"/>
                           <bond atomRefs2="a50 a69" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                        </bondArray>
                        <formula concise="C23H27Co3FeN3O12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">742.9036000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3C5H5N.4C2H3O2.3Co.Fe.4O/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;/q3*-1;4*-2;3*+3;+2;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,69;2;3;4;1;58;59;60;61/E:3*(2,3)(4,5);4*(3,4);;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;/rA:69FeCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO/rB:;;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1082869 0.0737210 0.0695481</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6260 -0.0256 -1.2547</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8371</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-182.3707 -263.9182 -258.3493</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2630 10.9487 0.0068</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">52.5087 -29.0388 -23.4699 -0.2630 10.9487 0.0068</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">178.5207 8.1608 152.0403 127.2264 2.8634 33.5018 13.3427 3.4308 55.7463 -3.8782</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9534.1434 -6438.2637 -5338.2642 20.1096 242.9858 12.9870 57.7984 62.8766 -8.3654 -2895.0161 -2840.2860 -1734.4953 -1.9030 -55.6872 17.7324</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="6">
                        <atomArray>
                           <atom elementType="Fe"
                                 id="a1"
                                 x3="0.560533"
                                 y3="0.06908"
                                 z3="1.757191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a2"
                                 x3="-0.772083"
                                 y3="1.395632"
                                 z3="-0.136507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a3"
                                 x3="-0.795472"
                                 y3="-1.405136"
                                 z3="-0.002537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a4"
                                 x3="1.290899"
                                 y3="-0.069789"
                                 z3="-1.060786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.555599"
                                 y3="1.748863"
                                 z3="0.369614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-3.169611"
                                 y3="1.690819"
                                 z3="1.38742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.905296"
                                 y3="1.936216"
                                 z3="0.076566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3C5H5N.4C2H3O2.3Co.Fe.4O/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;/q3*-1;4*-2;3*+3;+2;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,69;2;3;4;1;58;59;60;61/E:3*(2,3)(4,5);4*(3,4);;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;/rA:69FeCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO/rB:s1;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1054815 0.0740922 0.0682502</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= 811 806 807 807 811 MxSgAt= 69 MxSgA2= 69.</array>
                     </list>
                  </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= 62481 NPrTT= 251013 LenC2= 52264 LenP2D= 130202.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 791 RedAO= T EigKep= 4.24D-04 NBF= 791</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 791 1.00D-06 EigRej= -1.00D+00 NBFU= 791</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= 814 808 808 808 814 MxSgAt= 69 MxSgA2= 69.</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.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7637</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="69">Fe Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="69">57 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">0.45852 0.02462 0.02461 0.04347 0.00049 0.00001 0.00028 0.00003 -0.00002 0.00001 0.00027 0.00000 -0.00039 0.00003 0.00041 0.00001 0.00028 0.00003 -0.00003 0.00000 0.00026 0.00000 -0.00038 0.00003 0.00043 -0.00003 0.00003 0.00000 0.00009 -0.00000 0.00002 0.00000 0.00039 -0.00003 0.00287 0.00520 -0.00002 0.00005 0.00044 0.00011 -0.00053 0.00004 0.00002 -0.00000 0.00010 -0.00053 0.00002 0.00003 -0.00000 0.00287 0.00519 -0.00002 0.00044 0.00005 0.01177 0.01182 -0.00231 0.18046 0.00190 0.18283 0.18281 0.00789 0.11490 -0.00133 -0.00137 -0.00136 -0.00138 0.11492 0.00792</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">13.30087 5.20987 5.20677 9.19849 0.10990 0.00540 0.06386 0.02482 -0.00540 0.00451 0.05960 0.00128 -0.08805 0.02917 0.09227 0.00772 0.06289 0.02416 -0.00642 0.00410 0.05831 0.00200 -0.08609 0.02942 0.09693 -0.02591 0.00608 0.00263 0.01992 -0.00145 0.00449 0.00201 0.08878 -0.02321 0.64611 1.16810 -0.01487 0.04615 0.39331 0.02477 -0.11922 0.03157 0.01502 -0.00325 0.02336 -0.11935 0.01520 0.03084 -0.00311 0.64597 1.16767 -0.01481 0.39283 0.04670 0.76028 0.76394 -0.14930 -21.87827 -0.23068 -22.16560 -22.16367 -0.95716 -13.93015 0.16122 0.16615 0.16510 0.16687 -13.93262 -0.95981</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">4.74608 1.85901 1.85790 3.28225 0.03921 0.00193 0.02279 0.00886 -0.00193 0.00161 0.02127 0.00046 -0.03142 0.01041 0.03292 0.00275 0.02244 0.00862 -0.00229 0.00146 0.02081 0.00071 -0.03072 0.01050 0.03459 -0.00924 0.00217 0.00094 0.00711 -0.00052 0.00160 0.00072 0.03168 -0.00828 0.23055 0.41681 -0.00531 0.01647 0.14034 0.00884 -0.04254 0.01127 0.00536 -0.00116 0.00834 -0.04259 0.00542 0.01100 -0.00111 0.23050 0.41665 -0.00529 0.14017 0.01666 0.27129 0.27259 -0.05327 -7.80671 -0.08231 -7.90924 -7.90855 -0.34154 -4.97063 0.05753 0.05929 0.05891 0.05954 -4.97151 -0.34248</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">4.43669 1.73782 1.73679 3.06829 0.03666 0.00180 0.02130 0.00828 -0.00180 0.00150 0.01988 0.00043 -0.02937 0.00973 0.03078 0.00257 0.02098 0.00806 -0.00214 0.00137 0.01945 0.00067 -0.02872 0.00981 0.03233 -0.00864 0.00203 0.00088 0.00664 -0.00048 0.00150 0.00067 0.02961 -0.00774 0.21552 0.38964 -0.00496 0.01540 0.13119 0.00826 -0.03977 0.01053 0.00501 -0.00108 0.00779 -0.03981 0.00507 0.01029 -0.00104 0.21547 0.38949 -0.00494 0.13103 0.01558 0.25360 0.25482 -0.04980 -7.29780 -0.07695 -7.39365 -7.39300 -0.31928 -4.64660 0.05378 0.05542 0.05507 0.05566 -4.64742 -0.32016</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="69">-0.051609 -0.043115 -0.038844 0.017719 0.010326 0.015648 0.005193 0.004464 0.003127 0.002051 0.001990 0.000973 0.002330 -0.000367 0.010473 0.015504 0.005244 0.004474 0.003184 0.002087 0.002070 0.001024 0.002476 -0.000252 0.009907 0.004259 0.008443 0.005314 0.007680 0.005228 0.008177 0.005066 0.009417 0.003566 -0.013176 -0.008737 -0.007044 -0.005332 -0.002425 -0.007372 -0.003227 -0.002930 -0.002510 -0.002506 -0.007377 -0.003224 -0.002478 -0.002980 -0.002521 -0.012035 -0.008476 -0.007005 -0.002223 -0.005134 0.013663 0.014236 0.009133 0.767514 -0.006194 -0.153050 -0.159951 0.012946 -0.155126 -0.005264 -0.010237 -0.004902 -0.010332 -0.154050 0.013454</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="69">0.074911 0.087763 0.085073 0.042976 -0.005081 -0.004887 -0.001847 -0.001919 -0.002095 -0.001194 -0.001591 -0.001502 -0.004043 -0.003814 -0.004872 -0.005043 -0.001817 -0.001922 -0.002010 -0.001156 -0.001474 -0.001404 -0.003622 -0.003405 -0.009199 -0.004352 -0.005113 -0.002493 -0.004596 -0.002826 -0.004639 -0.002079 -0.007773 -0.002111 0.036907 0.013258 0.011155 0.003697 0.006693 -0.002565 -0.000378 0.000794 0.000123 -0.001152 -0.000646 0.000458 0.000748 0.001730 -0.000542 0.032933 0.010517 0.009527 0.005626 0.001623 -0.006723 -0.005978 -0.015850 -0.465612 -0.025454 0.207059 0.279994 0.012819 0.061268 0.000077 -0.009583 0.002121 -0.007977 0.014312 0.015260</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="69">-0.023302 -0.044648 -0.046229 -0.060695 -0.005245 -0.010761 -0.003346 -0.002546 -0.001031 -0.000857 -0.000399 0.000529 0.001713 0.004181 -0.005601 -0.010462 -0.003427 -0.002551 -0.001173 -0.000931 -0.000596 0.000379 0.001146 0.003657 -0.000708 0.000092 -0.003330 -0.002821 -0.003084 -0.002401 -0.003538 -0.002987 -0.001644 -0.001455 -0.023732 -0.004521 -0.004110 0.001635 -0.004268 0.009936 0.003605 0.002135 0.002386 0.003658 0.008023 0.002767 0.001730 0.001250 0.003063 -0.020899 -0.002041 -0.002522 -0.003404 0.003512 -0.006940 -0.008258 0.006717 -0.301901 0.031648 -0.054008 -0.120043 -0.025765 0.093858 0.005188 0.019820 0.002781 0.018309 0.139738 -0.028714</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="69">-0.003731 -0.104215 0.118429 -0.000248 -0.007928 -0.012083 -0.002821 -0.002187 -0.001740 -0.001046 -0.001141 -0.000929 -0.003168 -0.002177 0.008053 0.011637 0.002921 0.002143 0.001849 0.001111 0.001374 0.001087 0.003618 0.002635 0.006233 0.010746 0.003350 0.003761 -0.000310 -0.000160 -0.004075 -0.004115 -0.007787 -0.011674 -0.035178 -0.008282 -0.001496 -0.005962 -0.006537 0.000206 0.000044 0.000913 -0.000491 0.000307 0.000063 0.000008 0.000614 -0.000892 -0.000350 0.035368 0.008148 0.001703 0.006462 0.005585 -0.014447 0.015339 -0.001443 0.006591 0.000017 0.180930 -0.184450 -0.011600 -0.026421 -0.008483 0.002070 0.009592 -0.002683 0.025757 0.010960</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="69">-0.112956 0.136779 0.126791 -0.002935 0.004579 0.000452 0.002202 0.000526 0.002421 0.001474 0.003595 0.002554 0.006718 0.006238 0.003803 -0.000625 0.001937 0.000338 0.002276 0.001389 0.003516 0.002503 0.006545 0.006191 -0.014888 -0.013987 -0.005864 -0.003299 -0.004187 -0.001822 -0.005495 -0.002936 -0.014004 -0.012533 -0.004945 -0.004544 -0.000640 -0.005217 -0.001944 0.001549 -0.000180 -0.001091 0.000691 -0.000608 0.001762 -0.000088 0.000724 -0.000877 -0.000553 -0.008444 -0.005505 -0.000926 -0.002607 -0.005911 0.014534 0.013510 -0.026534 0.397764 0.002923 -0.125819 -0.102410 -0.008247 -0.039735 0.011126 -0.007027 0.010565 -0.006654 -0.046192 -0.009033</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="69">-0.003744 -0.014207 -0.000415 -0.004949 -0.001851 0.000209 -0.000649 -0.000184 -0.000741 -0.000432 -0.001165 -0.000867 -0.003285 -0.003188 0.001679 -0.000715 0.000517 0.000123 0.000770 0.000431 0.001203 0.000971 0.003581 0.003692 -0.005658 -0.009936 -0.001451 -0.001349 0.000110 0.000037 0.001689 0.001358 0.006504 0.010199 0.012812 0.012962 0.008071 0.010382 0.004307 -0.009928 -0.004398 -0.004569 -0.003699 -0.002986 0.010868 0.004691 0.003810 0.004642 0.003399 -0.017896 -0.014267 -0.009326 -0.005177 -0.010287 -0.007799 0.007533 0.001301 0.003686 0.002582 -0.369784 0.341633 -0.018269 0.256367 -0.013122 -0.006985 0.013146 0.009704 -0.248543 0.014588</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">0.7495 0.0233 0.6615 -0.1694 0.9729 0.1576 -0.6399 -0.2302 0.7332</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1514 0.075 0.0765</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.621 1.298 1.324</vector3>
                     <vector3 dictRef="g:coupling.g">-0.935 0.463 0.472</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.874 0.433 0.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7321 0.2368 -0.6387 0.3621 0.6589 0.6593 -0.577 0.714 -0.3967</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1962 0.0163 0.1799</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.77 2.055 22.715</vector3>
                     <vector3 dictRef="g:coupling.g">-8.839 0.733 8.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.262 0.686 7.577</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7264 -0.3068 -0.615 0.3519 -0.6026 0.7162 0.5903 0.7367 0.3298</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1962 0.0164 0.1798</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.776 2.073 22.703</vector3>
                     <vector3 dictRef="g:coupling.g">-8.841 0.74 8.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.264 0.691 7.573</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0373 0.0476 0.9982 0.9993 0.0025 -0.0375 -0.0043 0.9989 -0.0475</matrix>
                     <vector3 dictRef="g:coupling.au">-0.061 0.0178 0.0432</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.708 2.251 5.457</vector3>
                     <vector3 dictRef="g:coupling.g">-2.75 0.803 1.947</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.571 0.751 1.82</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3967 0.9172 -0.0371 -0.2045 0.1277 0.9705 0.8949 -0.3774 0.2382</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0084 -0.0065 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.132 -0.866 1.998</vector3>
                     <vector3 dictRef="g:coupling.g">-0.404 -0.309 0.713</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.378 -0.289 0.666</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">-0.2457 -0.5117 0.8233 0.3404 0.7497 0.5675 0.9076 -0.4197 0.0101</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 -0.0102 0.0212</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.883 -5.45 11.333</vector3>
                     <vector3 dictRef="g:coupling.g">-2.099 -1.945 4.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.962 -1.818 3.78</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.2443 -0.0294 0.9692 0.3042 0.9468 0.1054 0.9208 -0.3206 0.2224</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0028 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.521 -0.379 0.9</vector3>
                     <vector3 dictRef="g:coupling.g">-0.186 -0.135 0.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.174 -0.126 0.3</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">0.1914 0.7668 0.6128 -0.2361 -0.57 0.787 0.9527 -0.2953 0.0719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.394 -1.371 2.765</vector3>
                     <vector3 dictRef="g:coupling.g">-0.497 -0.489 0.987</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.465 -0.457 0.922</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.2844 0.9586 0.0137 -0.3876 0.1019 0.9162 0.8769 -0.2658 0.4005</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0021 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.287 0.639</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.102 0.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.096 0.213</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">0.2988 0.9533 -0.0437 -0.3432 0.15 0.9272 0.8905 -0.262 0.372</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0015 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.801 -0.786 1.587</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.28 0.566</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.262 0.529</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">-0.527 0.2378 0.8159 0.3308 0.9417 -0.0607 0.7828 -0.2379 0.575</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0019 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.411 -0.257 0.668</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.092 0.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.086 0.223</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">-0.2857 0.7564 0.5884 0.638 0.6083 -0.4722 0.7151 -0.2405 0.6564</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0018 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.974 -0.962 1.936</vector3>
                     <vector3 dictRef="g:coupling.g">-0.348 -0.343 0.691</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.325 -0.321 0.646</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.0708 0.9316 0.3564 0.7241 0.1977 -0.6607 0.6861 -0.3048 0.6606</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0047 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.743 -0.626 1.37</vector3>
                     <vector3 dictRef="g:coupling.g">-0.265 -0.223 0.489</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.248 -0.209 0.457</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">-0.0191 0.9396 0.3418 0.8346 0.2032 -0.5119 0.5505 -0.2755 0.7881</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0047 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.63 -2.52 5.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.938 -0.899 1.838</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.877 -0.841 1.718</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">-0.3897 0.9206 -0.0233 -0.193 -0.057 0.9795 0.9005 0.3863 0.1999</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0064 0.0148</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.117 -0.865 1.982</vector3>
                     <vector3 dictRef="g:coupling.g">-0.399 -0.309 0.707</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.373 -0.289 0.661</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">-0.2342 0.5714 0.7865 -0.3393 0.7101 -0.6169 0.9111 0.4114 -0.0276</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0108 -0.01 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.76 -5.326 11.086</vector3>
                     <vector3 dictRef="g:coupling.g">-2.055 -1.901 3.956</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.921 -1.777 3.698</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.236 0.0931 0.9673 -0.3003 0.9397 -0.1637 0.9242 0.3291 0.1938</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0028 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.517 -0.381 0.898</vector3>
                     <vector3 dictRef="g:coupling.g">-0.184 -0.136 0.32</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.172 -0.127 0.299</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">-0.1913 0.7334 -0.6524 -0.2238 0.6146 0.7565 0.9557 0.2907 0.0466</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.382 -1.362 2.743</vector3>
                     <vector3 dictRef="g:coupling.g">-0.493 -0.486 0.979</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.461 -0.454 0.915</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">-0.2759 0.9581 -0.0767 -0.382 -0.036 0.9235 0.882 0.2841 0.3759</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0021 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.349 -0.288 0.637</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 -0.103 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.096 0.213</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">-0.2871 0.9576 -0.0243 -0.341 -0.0784 0.9368 0.8951 0.2772 0.3491</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0015 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.8 -0.786 1.586</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.28 0.566</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.262 0.529</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">-0.5231 -0.1787 0.8333 -0.3237 0.9462 -2.0E-4 0.7884 0.2698 0.5528</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0019 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.411 -0.261 0.672</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.093 0.24</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.087 0.224</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">0.2809 0.7206 -0.6339 -0.6333 0.6354 0.4417 0.7211 0.2774 0.6349</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0018 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.979 -0.967 1.945</vector3>
                     <vector3 dictRef="g:coupling.g">-0.349 -0.345 0.694</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.323 0.649</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">-0.0647 0.9048 -0.4209 0.718 -0.2507 -0.6494 0.6931 0.3442 0.6334</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0047 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.744 -0.632 1.376</vector3>
                     <vector3 dictRef="g:coupling.g">-0.266 -0.225 0.491</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.248 -0.211 0.459</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.0321 0.9106 -0.4121 0.8293 -0.2544 -0.4975 0.5579 0.3258 0.7633</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0048 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.659 -2.547 5.206</vector3>
                     <vector3 dictRef="g:coupling.g">-0.949 -0.909 1.858</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.887 -0.85 1.737</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">0.2387 0.7161 0.6559 -0.5704 0.65 -0.5021 0.7859 0.2543 -0.5637</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0103 0.0226</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.651 -1.382 3.033</vector3>
                     <vector3 dictRef="g:coupling.g">-0.589 -0.493 1.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.551 -0.461 1.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.2342 0.616 0.7522 0.7061 -0.6396 0.3039 0.6683 0.4599 -0.5847</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0124 -0.0115 0.0239</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.616 -6.133 12.748</vector3>
                     <vector3 dictRef="g:coupling.g">-2.361 -2.188 4.549</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.207 -2.046 4.252</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">-0.0606 0.9235 0.3788 0.4257 -0.3193 0.8466 0.9028 0.2126 -0.3738</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0057 0.0117</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.796 -0.769 1.565</vector3>
                     <vector3 dictRef="g:coupling.g">-0.284 -0.274 0.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.265 -0.257 0.522</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.1637 0.8482 0.5038 0.4444 -0.3925 0.8053 0.8807 0.3557 -0.3127</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.004 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.145 -2.126 4.271</vector3>
                     <vector3 dictRef="g:coupling.g">-0.765 -0.758 1.524</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.716 -0.709 1.425</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">0.0096 0.9989 -0.0458 0.3252 0.0402 0.9448 0.9456 -0.024 -0.3245</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.618 -0.607 1.225</vector3>
                     <vector3 dictRef="g:coupling.g">-0.22 -0.216 0.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.206 -0.202 0.408</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.0086 0.9987 -0.0495 0.2216 0.0464 0.974 0.9751 -0.0194 -0.2209</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0028 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.51 -1.501 3.011</vector3>
                     <vector3 dictRef="g:coupling.g">-0.539 -0.536 1.074</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.504 -0.501 1.004</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">0.0765 0.8845 -0.4602 0.4358 0.3855 0.8133 0.8968 -0.2628 -0.356</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0057 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.788 -0.762 1.55</vector3>
                     <vector3 dictRef="g:coupling.g">-0.281 -0.272 0.553</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.263 -0.254 0.517</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.1664 0.7882 -0.5925 0.4603 0.4693 0.7536 0.872 -0.3982 -0.2847</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0039 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.118 -2.099 4.217</vector3>
                     <vector3 dictRef="g:coupling.g">-0.756 -0.749 1.505</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.706 -0.7 1.407</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">0.219 -0.6701 0.7093 0.5882 0.6706 0.4519 0.7785 -0.3182 -0.541</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0102 0.0223</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.625 -1.372 2.997</vector3>
                     <vector3 dictRef="g:coupling.g">-0.58 -0.489 1.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.542 -0.457 1.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.2382 -0.5444 0.8043 0.7165 0.6575 0.2329 0.6556 -0.5208 -0.5467</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0112 0.0233</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.44 -5.986 12.427</vector3>
                     <vector3 dictRef="g:coupling.g">-2.298 -2.136 4.434</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.148 -1.997 4.145</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">0.843 0.4783 -0.2462 0.2955 -0.0294 0.9549 -0.4495 0.8777 0.1661</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0317 -0.0257 0.0573</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.253 -3.443 7.695</vector3>
                     <vector3 dictRef="g:coupling.g">-1.517 -1.228 2.746</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.419 -1.148 2.567</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.8465 0.0044 0.5324 -0.449 -0.5313 0.7184 -0.286 0.8472 0.4478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0113 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.562 -1.512 3.074</vector3>
                     <vector3 dictRef="g:coupling.g">-0.557 -0.54 1.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.521 -0.504 1.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">-0.01 -0.3962 0.9181 0.9972 0.0644 0.0387 -0.0744 0.9159 0.3944</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0072 0.0148</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.048 -3.823 7.871</vector3>
                     <vector3 dictRef="g:coupling.g">-1.444 -1.364 2.809</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.35 -1.275 2.625</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">0.9123 0.4059 0.0549 0.2167 -0.5919 0.7763 -0.3476 0.6963 0.6279</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0077 0.016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.428 -4.128 8.556</vector3>
                     <vector3 dictRef="g:coupling.g">-1.58 -1.473 3.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.477 -1.377 2.854</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">0.6355 0.5199 -0.5708 0.635 0.0687 0.7695 -0.4393 0.8515 0.2865</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0055 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.216 -2.928 6.144</vector3>
                     <vector3 dictRef="g:coupling.g">-1.147 -1.045 2.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.073 -0.977 2.049</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">-0.5864 0.6938 0.418 0.8081 0.5362 0.2437 0.055 -0.4807 0.8752</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -0.0068 0.0155</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.17 -0.908 2.078</vector3>
                     <vector3 dictRef="g:coupling.g">-0.417 -0.324 0.742</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.39 -0.303 0.693</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">0.7517 0.5468 0.3688 0.6593 -0.6383 -0.3974 -0.0181 -0.5418 0.8403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0032 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.441 -0.424 0.865</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.151 0.309</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.142 0.288</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">0.667 0.4914 0.5601 0.7293 -0.5843 -0.3559 -0.1523 -0.6459 0.7481</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0031 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.693 -1.669 3.362</vector3>
                     <vector3 dictRef="g:coupling.g">-0.604 -0.596 1.2</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.565 -0.557 1.122</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">-0.5839 0.6126 0.5327 0.8045 0.5248 0.2783 0.109 -0.591 0.7993</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.401 -1.382 2.783</vector3>
                     <vector3 dictRef="g:coupling.g">-0.5 -0.493 0.993</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.467 -0.461 0.928</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">-0.52 0.7893 0.3266 0.8496 0.4382 0.2936 -0.0886 -0.4302 0.8984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.382 -1.365 2.747</vector3>
                     <vector3 dictRef="g:coupling.g">-0.493 -0.487 0.98</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.461 -0.455 0.916</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">0.6005 0.6403 -0.4789 0.797 -0.5282 0.2931 0.0653 0.5577 0.8275</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -0.0068 0.0155</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.17 -0.909 2.078</vector3>
                     <vector3 dictRef="g:coupling.g">-0.417 -0.324 0.742</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.39 -0.303 0.693</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">0.7247 -0.5394 0.4288 0.6891 0.5732 -0.4434 -0.0066 0.6168 0.7871</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0032 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.441 -0.424 0.865</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.151 0.309</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.141 0.288</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.6207 0.5354 -0.5728 0.7744 -0.533 0.341 0.1227 0.6552 0.7454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.396 -1.378 2.773</vector3>
                     <vector3 dictRef="g:coupling.g">-0.498 -0.492 0.99</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.466 -0.46 0.925</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">0.6257 -0.4732 0.6202 0.7686 0.5099 -0.3863 -0.1335 0.7184 0.6827</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0031 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.694 -1.67 3.365</vector3>
                     <vector3 dictRef="g:coupling.g">-0.605 -0.596 1.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.565 -0.557 1.122</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">0.5782 0.7232 -0.3778 0.8115 -0.4616 0.3584 -0.0848 0.5138 0.8537</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.386 -1.369 2.755</vector3>
                     <vector3 dictRef="g:coupling.g">-0.495 -0.488 0.983</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.462 -0.457 0.919</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">0.8372 -0.5116 -0.1932 0.2898 0.1153 0.9501 0.4638 0.8514 -0.2448</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0317 -0.0256 0.0573</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.254 -3.441 7.695</vector3>
                     <vector3 dictRef="g:coupling.g">-1.518 -1.228 2.746</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.419 -1.148 2.567</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">0.8438 0.0346 0.5356 -0.4457 0.6011 0.6634 0.299 0.7984 -0.5226</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0113 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.561 -1.512 3.074</vector3>
                     <vector3 dictRef="g:coupling.g">-0.557 -0.54 1.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.521 -0.504 1.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">-0.0028 0.4784 0.8781 0.9961 -0.0765 0.0449 0.0887 0.8748 -0.4763</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0072 0.0148</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.055 -3.83 7.885</vector3>
                     <vector3 dictRef="g:coupling.g">-1.447 -1.367 2.813</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.353 -1.277 2.63</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">0.6288 -0.5792 -0.5188 0.6325 -0.007 0.7745 0.4522 0.8151 -0.362</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0055 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.214 -2.927 6.141</vector3>
                     <vector3 dictRef="g:coupling.g">-1.147 -1.045 2.191</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.072 -0.976 2.049</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">0.9058 -0.4132 0.0935 0.2254 0.6568 0.7196 -0.3588 -0.6307 0.6881</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0077 0.016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.425 -4.124 8.549</vector3>
                     <vector3 dictRef="g:coupling.g">-1.579 -1.472 3.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.476 -1.376 2.852</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">-0.1363 0.557 0.8192 0.5775 0.7166 -0.3912 0.805 -0.4198 0.4193</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 -0.0141 0.0288</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.565 -0.544 1.11</vector3>
                     <vector3 dictRef="g:coupling.g">-0.202 -0.194 0.396</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.189 -0.181 0.37</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.1414 -0.4901 0.8601 -0.5663 0.7527 0.3358 0.8119 0.4396 0.384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 -0.0142 0.0289</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.57 -0.546 1.116</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.195 0.398</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.182 0.372</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.6912 0.0207 0.7223 0.0135 0.999 -0.0415 0.7225 -0.0385 -0.6903</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0186 -0.0159 0.0346</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.719 -0.614 1.333</vector3>
                     <vector3 dictRef="g:coupling.g">-0.256 -0.219 0.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.24 -0.205 0.445</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.0088 0.999 -0.0439 -0.3143 0.0444 0.9483 0.9493 0.0054 0.3144</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4657 -0.4336 0.8993</vector3>
                     <vector3 dictRef="g:coupling.mhz">33.699 31.372 -65.071</vector3>
                     <vector3 dictRef="g:coupling.g">12.025 11.194 -23.219</vector3>
                     <vector3 dictRef="g:coupling.ten">11.241 10.465 -21.705</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.006 0.999 -0.0454 0.9971 -0.0094 -0.0759 0.0763 0.0448 0.9961</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0256 -0.0064 0.032</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.85 0.464 -2.315</vector3>
                     <vector3 dictRef="g:coupling.g">0.66 0.166 -0.826</vector3>
                     <vector3 dictRef="g:coupling.ten">0.617 0.155 -0.772</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0177 0.5815 0.8133 0.9527 -0.2371 0.1903 0.3035 0.7782 -0.5498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3157 -0.2232 0.5389</vector3>
                     <vector3 dictRef="g:coupling.mhz">22.84 16.151 -38.991</vector3>
                     <vector3 dictRef="g:coupling.g">8.15 5.763 -13.913</vector3>
                     <vector3 dictRef="g:coupling.ten">7.619 5.387 -13.006</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.029 -0.5038 0.8633 0.957 0.2355 0.1696 -0.2888 0.8311 0.4753</matrix>
                     <vector3 dictRef="g:coupling.au">-0.316 -0.2235 0.5395</vector3>
                     <vector3 dictRef="g:coupling.mhz">22.865 16.172 -39.036</vector3>
                     <vector3 dictRef="g:coupling.g">8.159 5.77 -13.929</vector3>
                     <vector3 dictRef="g:coupling.ten">7.627 5.394 -13.021</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.242 0.3898 0.8885 0.7699 0.4802 -0.4203 -0.5905 0.7858 -0.1839</matrix>
                     <vector3 dictRef="g:coupling.au">-0.036 0.0102 0.0258</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.607 -0.739 -1.868</vector3>
                     <vector3 dictRef="g:coupling.g">0.93 -0.264 -0.666</vector3>
                     <vector3 dictRef="g:coupling.ten">0.87 -0.247 -0.623</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3298 -0.6675 0.6676 0.9393 0.303 -0.161 -0.0948 0.6802 0.7269</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1821 -0.1568 0.3389</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.176 11.349 -24.525</vector3>
                     <vector3 dictRef="g:coupling.g">4.702 4.05 -8.751</vector3>
                     <vector3 dictRef="g:coupling.ten">4.395 3.786 -8.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8598 0.0504 -0.5081 0.2517 0.824 0.5076 0.4443 -0.5643 0.6958</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0106 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.893 0.767 -1.66</vector3>
                     <vector3 dictRef="g:coupling.g">0.319 0.274 -0.592</vector3>
                     <vector3 dictRef="g:coupling.ten">0.298 0.256 -0.554</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8729 -0.4801 0.0872 0.4381 0.8497 0.2932 -0.2148 -0.2177 0.9521</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0109 0.023</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.874 0.791 -1.664</vector3>
                     <vector3 dictRef="g:coupling.g">0.312 0.282 -0.594</vector3>
                     <vector3 dictRef="g:coupling.ten">0.292 0.264 -0.555</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8585 -0.1152 -0.4997 -0.234 0.779 -0.5817 0.4563 0.6163 0.6418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0106 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.893 0.765 -1.658</vector3>
                     <vector3 dictRef="g:coupling.g">0.319 0.273 -0.592</vector3>
                     <vector3 dictRef="g:coupling.ten">0.298 0.255 -0.553</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8762 0.4805 0.0384 -0.4339 0.821 -0.371 -0.2098 0.3084 0.9278</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0109 0.023</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.875 0.792 -1.667</vector3>
                     <vector3 dictRef="g:coupling.g">0.312 0.283 -0.595</vector3>
                     <vector3 dictRef="g:coupling.ten">0.292 0.264 -0.556</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3332 0.7225 0.6057 0.9369 -0.3256 -0.127 -0.1055 -0.6098 0.7855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1822 -0.1567 0.3389</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.181 11.342 -24.523</vector3>
                     <vector3 dictRef="g:coupling.g">4.703 4.047 -8.75</vector3>
                     <vector3 dictRef="g:coupling.ten">4.397 3.783 -8.18</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.42659219e+00 -1.00748029e-02 -4.93628531e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="69">26 27 27 27 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 6 1 1 1 6 6 1 1 1 6 6 1 1 1 6 6 1 1 1 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012480862 0.001462169 0.034071001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000604360 -0.000025846 0.001610609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000600533 0.000148455 0.001583091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000786277 0.000317971 0.006588142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031770 0.000039068 -0.000701598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000495524 -0.000065458 -0.000145778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020070 0.000037635 -0.000313692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000187106 0.000058282 0.000086786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000165837 -0.000022602 -0.000079001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000197396 0.000064597 -0.000045024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000211240 0.000018934 0.000290613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000134136 0.000068892 -0.000152338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218437 0.000030993 0.000658248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000479739 -0.000073254 0.000334523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034252 -0.000073357 -0.000720989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000501123 0.000037307 -0.000147231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020985 -0.000054486 -0.000299906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000190904 -0.000051248 0.000089123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166303 0.000019858 -0.000093018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000200228 -0.000063001 -0.000041085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000215149 0.000007418 0.000302612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000132421 -0.000072147 -0.000147455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207891 0.000004551 0.000644588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478863 0.000099441 0.000329672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000658983 0.000821201 -0.000634231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000985842 -0.000376613 -0.000092041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000412903 -0.000208123 0.000239187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188943 0.000129688 -0.000019414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000608243 -0.000010207 0.000112964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000221159 -0.000002858 0.000011682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000406345 0.000219459 0.000201945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181505 -0.000132925 -0.000007985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000617923 -0.000825659 -0.000531209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933951 0.000378929 -0.000120966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004955526 -0.001147683 0.005066036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001907837 0.001648009 -0.001183193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004487 0.000266059 0.000080286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026822 -0.000172843 0.000028441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000042804 0.001037063 0.000478456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000803693 -0.004357899 0.003113260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000146991 0.000670617 -0.000215965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028646 0.000288541 -0.000176035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039491 0.000306129 -0.000043202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090760 -0.000088736 -0.000090669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000856192 0.004576674 0.002699925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000132169 -0.000696389 -0.000145019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046968 -0.000303303 -0.000019329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043418 -0.000313566 -0.000143784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084539 0.000084830 -0.000103695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004972590 0.001526648 0.004920045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001933724 -0.001722741 -0.001023532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009346 -0.000262759 0.000105666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057322 -0.000993740 0.000568375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029692 0.000171684 0.000010224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204659 -0.000196618 -0.000218798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000201985 0.000168857 -0.000217972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001995862 -0.000006470 0.000182023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018353691 -0.000003440 -0.003861570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094161 -0.000003197 0.000037318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017502700 0.021604385 -0.031698279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016980551 -0.024726521 -0.029548141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001794148 0.000261031 0.001580914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001955722 0.015901325 0.007223595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001048723 0.000852720 -0.002222477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000654241 0.003966508 -0.003116886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001027881 -0.001027892 -0.002148677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000697894 -0.004189263 -0.002745194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002454755 -0.014951090 0.008347618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001814945 -0.000073993 0.001618408</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034071001</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005451261</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cluster/software/Gaussian/g16_C.01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7640</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7647</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7657</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7661</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7662</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7664</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7663</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">-7370.40657098324</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7370.40657138652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000403281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7370.40657136944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7370.40657138894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7370.40657139019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7370.40657139087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7370.40657139085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7370.40657139112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</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">-7370.40657139</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">8.7663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.340678137593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.716428963564e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.260918755176e+04</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">NGot=  3355443200 LenX=  3353958811 LenY=  3353237161</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</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">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cluster/software/Gaussian/g16_C.01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="69">Fe Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="69">57 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">0.33457 0.01707 0.01666 0.01117 0.00018 -0.00002 0.00020 0.00002 -0.00010 0.00001 0.00028 -0.00001 -0.00035 0.00002 0.00009 -0.00001 0.00022 0.00002 -0.00012 0.00001 0.00027 -0.00000 -0.00035 0.00002 0.00031 -0.00001 0.00010 0.00000 -0.00001 0.00000 0.00010 0.00000 0.00029 -0.00001 0.00200 0.00504 0.00001 0.00001 0.00039 -0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00004 -0.00004 -0.00001 0.00002 0.00003 0.00209 0.00500 0.00001 0.00039 0.00001 0.01044 0.01062 -0.00010 0.15768 0.00093 0.14848 0.14844 0.00525 0.10042 0.00452 -0.00327 0.00443 -0.00330 0.09970 0.00515</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">9.70525 3.61198 3.52434 2.36268 0.04026 -0.01454 0.04550 0.01628 -0.02286 0.00887 0.06183 -0.00461 -0.07883 0.01899 0.01950 -0.00961 0.04914 0.01462 -0.02637 0.00898 0.06172 -0.00414 -0.07882 0.01980 0.07076 -0.01185 0.02275 0.00082 -0.00169 0.00295 0.02163 0.00024 0.06412 -0.01003 0.45074 1.13264 0.00505 0.00899 0.35198 -0.00593 -0.00432 0.01481 -0.00854 0.02737 -0.00911 -0.00873 -0.00846 0.01460 0.02824 0.47095 1.12377 0.00873 0.34710 0.01039 0.67432 0.68657 -0.00645 -19.11727 -0.11290 -18.00182 -17.99666 -0.63622 -12.17456 -0.54833 0.39593 -0.53676 0.39982 -12.08731 -0.62474</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">3.46307 1.28885 1.25757 0.84306 0.01437 -0.00519 0.01623 0.00581 -0.00816 0.00316 0.02206 -0.00164 -0.02813 0.00678 0.00696 -0.00343 0.01754 0.00522 -0.00941 0.00321 0.02202 -0.00148 -0.02813 0.00706 0.02525 -0.00423 0.00812 0.00029 -0.00060 0.00105 0.00772 0.00009 0.02288 -0.00358 0.16083 0.40415 0.00180 0.00321 0.12559 -0.00212 -0.00154 0.00528 -0.00305 0.00977 -0.00325 -0.00312 -0.00302 0.00521 0.01008 0.16805 0.40099 0.00312 0.12385 0.00371 0.24062 0.24498 -0.00230 -6.82152 -0.04029 -6.42350 -6.42165 -0.22702 -4.34418 -0.19566 0.14128 -0.19153 0.14266 -4.31305 -0.22292</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">3.23732 1.20483 1.17559 0.78811 0.01343 -0.00485 0.01518 0.00543 -0.00762 0.00296 0.02062 -0.00154 -0.02629 0.00633 0.00651 -0.00321 0.01639 0.00488 -0.00880 0.00300 0.02059 -0.00138 -0.02629 0.00660 0.02360 -0.00395 0.00759 0.00027 -0.00057 0.00098 0.00721 0.00008 0.02139 -0.00334 0.15035 0.37781 0.00168 0.00300 0.11741 -0.00198 -0.00144 0.00494 -0.00285 0.00913 -0.00304 -0.00291 -0.00282 0.00487 0.00942 0.15709 0.37485 0.00291 0.11578 0.00347 0.22493 0.22901 -0.00215 -6.37684 -0.03766 -6.00476 -6.00304 -0.21222 -4.06099 -0.18290 0.13207 -0.17904 0.13336 -4.03189 -0.20839</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="69">-0.026272 -0.163117 -0.156120 -0.000756 0.010501 0.016152 0.005023 0.004612 0.003221 0.001996 0.001665 0.000782 0.001943 -0.001059 0.010687 0.015722 0.005106 0.004628 0.003338 0.002059 0.001762 0.000858 0.002138 -0.000941 0.009378 0.004971 0.007100 0.004659 0.006590 0.004423 0.006888 0.004451 0.008975 0.004319 -0.018995 -0.010140 -0.006923 -0.006184 -0.003533 -0.007277 -0.003268 -0.002773 -0.002556 -0.002367 -0.007301 -0.003278 -0.002525 -0.002826 -0.002383 -0.018520 -0.010072 -0.006941 -0.003421 -0.006186 0.010171 0.010887 0.010508 0.522689 -0.021826 -0.163303 -0.166549 0.009441 -0.159812 -0.013291 -0.006303 -0.012964 -0.006304 -0.159597 0.009973</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="69">-0.022887 0.128069 0.138753 0.099774 -0.005256 -0.004329 -0.001643 -0.001947 -0.002518 -0.001239 -0.001543 -0.001563 -0.004544 -0.004020 -0.004875 -0.004206 -0.001558 -0.001931 -0.002465 -0.001206 -0.001390 -0.001479 -0.004153 -0.003627 -0.007712 -0.004519 -0.004539 -0.002293 -0.003689 -0.002416 -0.004154 -0.001936 -0.006624 -0.002592 0.044230 0.016887 0.012049 0.006223 0.008339 -0.002908 -0.000414 0.000870 0.000084 -0.001080 -0.001011 0.000478 0.000706 0.001771 -0.000489 0.041368 0.014569 0.010790 0.007495 0.004284 -0.005484 -0.004506 -0.014073 -0.387625 -0.021268 0.142070 0.230960 0.011299 0.094939 0.005204 -0.008714 0.009618 -0.007964 0.047892 0.013389</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="69">0.049159 0.035048 0.017367 -0.099018 -0.005245 -0.011823 -0.003380 -0.002666 -0.000703 -0.000757 -0.000122 0.000781 0.002601 0.005079 -0.005812 -0.011516 -0.003548 -0.002696 -0.000873 -0.000853 -0.000372 0.000620 0.002015 0.004567 -0.001666 -0.000452 -0.002560 -0.002367 -0.002900 -0.002008 -0.002734 -0.002515 -0.002351 -0.001727 -0.025235 -0.006746 -0.005126 -0.000039 -0.004806 0.010185 0.003682 0.001902 0.002472 0.003448 0.008311 0.002799 0.001818 0.001055 0.002872 -0.022848 -0.004497 -0.003849 -0.004074 0.001902 -0.004687 -0.006380 0.003565 -0.135064 0.043094 0.021233 -0.064411 -0.020740 0.064873 0.008087 0.015017 0.003346 0.014268 0.111706 -0.023363</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="69">0.006274 -0.175920 0.201442 -0.000827 -0.008821 -0.014082 -0.003246 -0.002448 -0.001913 -0.001095 -0.001033 -0.000917 -0.003152 -0.002034 0.009115 0.013759 0.003424 0.002445 0.002035 0.001168 0.001282 0.001077 0.003646 0.002511 0.004939 0.009485 0.002663 0.003104 -0.000265 -0.000146 -0.003309 -0.003442 -0.006295 -0.010422 -0.028034 -0.006005 0.000351 -0.004916 -0.005473 0.000488 0.000452 0.001106 -0.000351 0.000443 -0.000374 -0.000424 0.000464 -0.001077 -0.000504 0.028377 0.005914 -0.000196 0.005481 0.004579 -0.014658 0.015859 -0.001258 0.013592 0.000571 0.121938 -0.120254 -0.011189 -0.002290 -0.004757 0.000137 0.005970 -0.000693 0.000327 0.011245</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="69">0.115625 0.226733 0.212729 -0.003544 0.005648 0.001518 0.002604 0.000806 0.002708 0.001641 0.003831 0.002675 0.007113 0.006297 0.004730 0.000145 0.002289 0.000570 0.002560 0.001556 0.003779 0.002654 0.007011 0.006336 -0.012422 -0.012624 -0.005082 -0.002978 -0.003517 -0.001720 -0.004786 -0.002672 -0.011734 -0.011370 -0.001223 -0.002643 0.000097 -0.003522 -0.001017 -0.000062 -0.000704 -0.001232 0.000480 -0.000927 0.000182 -0.000542 0.000536 -0.000986 -0.000841 -0.004118 -0.003274 0.000049 -0.001587 -0.003972 0.015476 0.014552 -0.022532 0.396553 0.008114 -0.052225 -0.034958 -0.002314 -0.020343 0.009380 -0.004659 0.009306 -0.004600 -0.021336 -0.003538</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="69">0.003345 -0.090105 0.076803 -0.009569 -0.002754 -0.000289 -0.000925 -0.000295 -0.000853 -0.000504 -0.001300 -0.000944 -0.003438 -0.003382 0.002524 -0.000427 0.000788 0.000216 0.000910 0.000504 0.001358 0.001055 0.003806 0.003966 -0.004147 -0.008133 -0.001152 -0.001138 0.000077 0.000036 0.001398 0.001169 0.004820 0.008450 0.009998 0.011326 0.006544 0.009978 0.003376 -0.009515 -0.004667 -0.004457 -0.003718 -0.002889 0.010532 0.004949 0.003837 0.004484 0.003277 -0.016504 -0.013251 -0.007953 -0.004559 -0.010407 -0.009338 0.009219 0.001037 0.008863 0.002772 -0.460236 0.441833 -0.016106 0.254952 -0.024869 -0.003635 0.024363 0.005920 -0.253407 0.012771</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">0.8094 -0.0357 -0.5862 0.0049 0.9985 -0.054 0.5873 0.0409 0.8084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1103 -0.023 0.1333</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.909 -0.399 2.308</vector3>
                     <vector3 dictRef="g:coupling.g">-0.681 -0.142 0.824</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.637 -0.133 0.77</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8534 0.2335 -0.466 0.1755 0.7131 0.6788 -0.4908 0.661 -0.5676</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3351 -0.001 0.336</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.31 -0.125 42.435</vector3>
                     <vector3 dictRef="g:coupling.g">-15.097 -0.045 15.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.113 -0.042 14.155</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8473 -0.2869 -0.447 0.1701 -0.6507 0.74 0.5032 0.7031 0.5025</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3366 -0.0013 0.3378</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.5 -0.159 42.659</vector3>
                     <vector3 dictRef="g:coupling.g">-15.165 -0.057 15.222</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.176 -0.053 14.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0362 0.0481 0.9982 0.9993 0.0048 -0.0365 -0.0065 0.9988 -0.0479</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0996 -6.0E-4 0.1002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.578 -0.08 12.658</vector3>
                     <vector3 dictRef="g:coupling.g">-4.488 -0.028 4.517</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.196 -0.027 4.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3854 0.9185 0.0887 -0.2922 0.0303 0.9559 0.8753 -0.3943 0.2801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0071 0.0163</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.238 -0.947 2.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.442 -0.338 0.78</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.413 -0.316 0.729</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">-0.2782 -0.4691 0.8382 0.3599 0.7582 0.5437 0.8906 -0.4529 0.0421</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0112 0.0234</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.491 -5.987 12.477</vector3>
                     <vector3 dictRef="g:coupling.g">-2.316 -2.136 4.452</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.165 -1.997 4.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.2737 6.0E-4 0.9618 0.3475 0.9325 0.0983 0.8968 -0.3612 0.2554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.003 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.553 -0.396 0.949</vector3>
                     <vector3 dictRef="g:coupling.g">-0.197 -0.141 0.339</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.132 0.317</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">0.1649 0.72 0.6741 -0.2866 -0.6189 0.7313 0.9437 -0.3138 0.1043</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.485 -1.457 2.943</vector3>
                     <vector3 dictRef="g:coupling.g">-0.53 -0.52 1.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.495 -0.486 0.982</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.2793 0.9599 0.0263 -0.4245 0.0988 0.9 0.8613 -0.2625 0.4351</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.416 -0.278 0.694</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.099 0.248</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.093 0.232</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">0.2915 0.9565 0.0039 -0.3903 0.1152 0.9135 0.8733 -0.2678 0.4069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.84 -0.812 1.652</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.29 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.28 -0.271 0.551</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">-0.558 0.2602 0.788 0.3461 0.936 -0.064 0.7542 -0.2371 0.6123</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0018 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.438 -0.246 0.684</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.088 0.244</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.082 0.228</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">-0.4256 0.634 0.6457 0.59 0.7354 -0.3332 0.6861 -0.2392 0.6871</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.019 -0.999 2.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.363 -0.356 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.34 -0.333 0.673</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.1416 0.9538 0.2651 0.7383 0.0767 -0.6701 0.6595 -0.2906 0.6933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0048 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.801 -0.65 1.451</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.232 0.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.217 0.484</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">-0.199 0.8874 0.4159 0.8372 0.3745 -0.3986 0.5095 -0.2689 0.8174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.005 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.748 -2.65 5.398</vector3>
                     <vector3 dictRef="g:coupling.g">-0.98 -0.946 1.926</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.916 -0.884 1.8</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">-0.3848 0.9115 -0.1451 -0.2749 0.0369 0.9608 0.8811 0.4095 0.2364</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0071 0.0162</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.224 -0.949 2.173</vector3>
                     <vector3 dictRef="g:coupling.g">-0.437 -0.338 0.775</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.408 -0.316 0.725</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">-0.2667 0.5257 0.8078 -0.3683 0.7189 -0.5895 0.8906 0.4547 -0.0019</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.0109 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.318 -5.818 12.136</vector3>
                     <vector3 dictRef="g:coupling.g">-2.255 -2.076 4.331</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.108 -1.941 4.048</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.2566 0.0459 0.9654 -0.3529 0.9255 -0.1378 0.8998 0.376 0.2213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.003 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.553 -0.4 0.953</vector3>
                     <vector3 dictRef="g:coupling.g">-0.197 -0.143 0.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.133 0.318</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">0.1748 -0.6921 0.7003 -0.2714 0.6498 0.71 0.9465 0.3142 0.0742</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.476 -1.449 2.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.527 -0.517 1.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.483 0.976</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">-0.2709 0.9593 -0.0799 -0.4142 -0.0412 0.9093 0.869 0.2794 0.4085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.418 -0.279 0.697</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.1 0.249</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.093 0.233</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">-0.2808 0.9577 -0.0621 -0.383 -0.0526 0.9223 0.88 0.2828 0.3816</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.844 -0.815 1.659</vector3>
                     <vector3 dictRef="g:coupling.g">-0.301 -0.291 0.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.272 0.553</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">-0.5519 -0.2048 0.8083 -0.3402 0.9403 0.0059 0.7613 0.2717 0.5887</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0018 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.442 -0.248 0.69</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.088 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.083 0.23</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">-0.4341 -0.5783 0.6908 -0.5737 0.7687 0.283 0.6946 0.2734 0.6654</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.03 -1.011 2.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.368 -0.361 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.344 -0.337 0.681</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">-0.1489 0.9375 -0.3145 0.7287 -0.111 -0.6758 0.6685 0.3298 0.6666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0049 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.806 -0.66 1.467</vector3>
                     <vector3 dictRef="g:coupling.g">-0.288 -0.236 0.523</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.269 -0.22 0.489</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.2069 0.8533 -0.4786 0.8298 -0.4122 -0.3763 0.5183 0.3193 0.7933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0051 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.797 -2.7 5.497</vector3>
                     <vector3 dictRef="g:coupling.g">-0.998 -0.963 1.961</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.933 -0.901 1.834</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">0.3294 0.5737 0.7499 -0.482 0.7851 -0.3889 0.8119 0.2333 -0.5352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0087 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.382 -1.166 2.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.493 -0.416 0.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.461 -0.389 0.85</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.2461 0.6 0.7612 0.6739 -0.6704 0.3106 0.6967 0.4365 -0.5693</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 -0.0103 0.0212</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.84 -5.487 11.327</vector3>
                     <vector3 dictRef="g:coupling.g">-2.084 -1.958 4.042</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.948 -1.83 3.778</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">-0.1732 0.9801 0.0971 0.3982 -0.0205 0.9171 0.9008 0.1975 -0.3867</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.688 -0.636 1.324</vector3>
                     <vector3 dictRef="g:coupling.g">-0.245 -0.227 0.472</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.229 -0.212 0.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.3279 0.9409 0.085 0.3337 0.0312 0.9422 0.8838 0.3373 -0.3241</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0035 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.855 -1.846 3.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.662 -0.659 1.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.619 -0.616 1.234</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">0.314 0.0266 0.949 0.0146 0.9994 -0.0328 0.9493 -0.0241 -0.3134</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0037 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.545 -0.496 1.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.177 0.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.165 0.347</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.2436 0.0297 0.9694 0.0129 0.9993 -0.0338 0.9698 -0.0207 -0.243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0024 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.301 -1.29 2.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.464 -0.46 0.925</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.434 -0.43 0.865</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">0.2001 0.9654 -0.167 0.3988 0.0755 0.9139 0.895 -0.2495 -0.3699</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.682 -0.632 1.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.243 -0.225 0.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.227 -0.211 0.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.353 0.9239 -0.1477 0.3308 0.0244 0.9434 0.8752 -0.3819 -0.297</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0034 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.835 -1.826 3.66</vector3>
                     <vector3 dictRef="g:coupling.g">-0.655 -0.652 1.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.612 -0.609 1.221</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">0.3167 -0.518 0.7946 0.5022 0.8023 0.3228 0.8047 -0.2968 -0.5142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.0086 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.365 -1.157 2.522</vector3>
                     <vector3 dictRef="g:coupling.g">-0.487 -0.413 0.9</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.455 -0.386 0.841</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.2531 -0.5231 0.8138 0.6841 0.6916 0.2318 0.6841 -0.498 -0.5329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0101 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.707 -5.373 11.079</vector3>
                     <vector3 dictRef="g:coupling.g">-2.036 -1.917 3.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.904 -1.792 3.696</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">0.8067 0.3631 -0.4662 0.4767 0.0663 0.8766 -0.3492 0.9294 0.1196</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0309 -0.0251 0.056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.147 -3.374 7.521</vector3>
                     <vector3 dictRef="g:coupling.g">-1.48 -1.204 2.684</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.383 -1.125 2.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.8019 -0.0671 0.5937 -0.5646 -0.4102 0.7162 -0.1956 0.9095 0.3668</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0112 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.556 -1.496 3.052</vector3>
                     <vector3 dictRef="g:coupling.g">-0.555 -0.534 1.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.519 -0.499 1.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.0498 -0.3203 0.946 0.9986 -3.0E-4 -0.0527 0.0172 0.9473 0.3198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0069 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.914 -3.697 7.611</vector3>
                     <vector3 dictRef="g:coupling.g">-1.397 -1.319 2.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.306 -1.233 2.539</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">0.9547 0.2921 0.0571 0.1219 -0.5587 0.8204 -0.2715 0.7763 0.5689</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0074 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.214 -3.925 8.14</vector3>
                     <vector3 dictRef="g:coupling.g">-1.504 -1.401 2.904</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.406 -1.309 2.715</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">0.6633 0.4042 -0.6299 0.6604 0.0799 0.7467 -0.3521 0.9112 0.2139</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0053 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.149 -2.851 6.001</vector3>
                     <vector3 dictRef="g:coupling.g">-1.124 -1.017 2.141</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.05 -0.951 2.002</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">-0.4385 0.7979 0.4136 0.8987 0.3828 0.2141 -0.0125 -0.4655 0.8849</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0071 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.088 -0.951 2.039</vector3>
                     <vector3 dictRef="g:coupling.g">-0.388 -0.339 0.727</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.363 -0.317 0.68</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">0.0477 0.8341 0.5495 0.9954 -0.0853 0.0431 -0.0828 -0.5449 0.8344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.465 -0.448 0.913</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.16 0.326</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.149 0.304</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.2728 0.7508 0.6015 0.9447 0.0909 0.3151 -0.1819 -0.6542 0.7341</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.655 -1.642 3.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.591 -0.586 1.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.552 -0.548 1.1</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">0.0422 0.8092 0.586 0.9962 0.0106 -0.0864 0.0762 -0.5875 0.8057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.402 -1.388 2.79</vector3>
                     <vector3 dictRef="g:coupling.g">-0.5 -0.495 0.995</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.468 -0.463 0.931</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">0.9552 0.1792 0.2355 -0.2616 0.8832 0.3892 -0.1382 -0.4334 0.8906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.341 -1.326 2.666</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.473 0.951</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.442 0.889</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">0.4658 0.7422 -0.4819 0.8849 -0.3892 0.2558 -0.0023 0.5456 0.838</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0071 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.085 -0.951 2.035</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.339 0.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.317 0.679</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">-0.0369 0.7816 -0.6227 0.997 0.0714 0.0305 -0.0683 0.6197 0.7819</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.462 -0.446 0.908</vector3>
                     <vector3 dictRef="g:coupling.g">-0.165 -0.159 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.149 0.303</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.0046 0.7564 -0.6541 0.9958 -0.0563 -0.0721 0.0914 0.6517 0.7529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.395 -1.382 2.777</vector3>
                     <vector3 dictRef="g:coupling.g">-0.498 -0.493 0.991</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.465 -0.461 0.926</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">0.2521 0.686 -0.6826 0.9543 -0.0592 0.293 -0.1606 0.7252 0.6695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.647 -1.634 3.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.588 -0.583 1.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.549 -0.545 1.094</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">0.9405 -0.2047 0.2712 0.3133 0.8313 -0.4591 -0.1315 0.5168 0.846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.342 -1.328 2.67</vector3>
                     <vector3 dictRef="g:coupling.g">-0.479 -0.474 0.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.448 -0.443 0.891</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">0.7996 -0.4132 -0.4358 0.483 0.0112 0.8756 0.357 0.9106 -0.2085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0309 -0.0253 0.0563</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.152 -3.399 7.551</vector3>
                     <vector3 dictRef="g:coupling.g">-1.482 -1.213 2.694</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.385 -1.134 2.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">0.8139 0.1054 0.5714 -0.545 0.4797 0.6877 0.2016 0.8711 -0.4479</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0111 0.0228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.557 -1.496 3.053</vector3>
                     <vector3 dictRef="g:coupling.g">-0.556 -0.534 1.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.519 -0.499 1.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.0846 0.401 0.9122 0.9964 -0.0254 -0.0812 -0.0094 0.9157 -0.4017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0069 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.917 -3.703 7.619</vector3>
                     <vector3 dictRef="g:coupling.g">-1.398 -1.321 2.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.306 -1.235 2.542</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">0.6452 -0.4687 -0.6034 0.6732 -0.0249 0.7391 0.3614 0.883 -0.2995</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0054 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.158 -2.863 6.021</vector3>
                     <vector3 dictRef="g:coupling.g">-1.127 -1.022 2.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.053 -0.955 2.008</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">0.9513 -0.3013 0.0655 0.1457 0.6265 0.7657 0.2718 0.7188 -0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0074 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.221 -3.932 8.153</vector3>
                     <vector3 dictRef="g:coupling.g">-1.506 -1.403 2.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.408 -1.312 2.719</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">-0.2858 0.4258 0.8585 0.5913 0.7833 -0.1917 0.7541 -0.4528 0.4757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0145 -0.0143 0.0287</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.558 -0.55 1.108</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 -0.196 0.395</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 -0.184 0.37</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.2233 -0.438 0.8708 -0.6076 0.7611 0.2271 0.7622 0.4784 0.4361</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 -0.0144 0.0292</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.569 -0.556 1.125</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">56</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">0.6515 0.0199 0.7584 0.0152 0.9991 -0.0392 0.7585 -0.037 -0.6506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0158 -0.0141 0.0299</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.608 -0.545 1.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 -0.194 0.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.182 0.385</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.0011 0.9993 -0.0367 -0.4255 0.0337 0.9044 0.905 0.0146 0.4252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3879 -0.3213 0.7092</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.071 23.249 -51.319</vector3>
                     <vector3 dictRef="g:coupling.g">10.016 8.296 -18.312</vector3>
                     <vector3 dictRef="g:coupling.ten">9.363 7.755 -17.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9816 -0.1528 -0.1143 0.1465 0.9873 -0.0609 0.1222 0.043 0.9916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0229 -0.0214 0.0442</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.654 1.545 -3.199</vector3>
                     <vector3 dictRef="g:coupling.g">0.59 0.551 -1.142</vector3>
                     <vector3 dictRef="g:coupling.ten">0.552 0.515 -1.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.192 0.6664 0.7204 0.9665 9.0E-4 0.2567 0.1704 0.7456 -0.6443</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3906 -0.1771 0.5676</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.263 12.812 -41.074</vector3>
                     <vector3 dictRef="g:coupling.g">10.085 4.572 -14.656</vector3>
                     <vector3 dictRef="g:coupling.ten">9.427 4.274 -13.701</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.196 -0.5928 0.7811 0.9676 0.0122 0.2521 -0.159 0.8052 0.5712</matrix>
                     <vector3 dictRef="g:coupling.au">-0.391 -0.1772 0.5681</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.29 12.82 -41.11</vector3>
                     <vector3 dictRef="g:coupling.g">10.095 4.575 -14.669</vector3>
                     <vector3 dictRef="g:coupling.ten">9.437 4.276 -13.713</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1753 0.4106 0.8948 0.8128 0.4525 -0.3668 -0.5555 0.7916 -0.2544</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0286 0.0043 0.0243</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.068 -0.308 -1.76</vector3>
                     <vector3 dictRef="g:coupling.g">0.738 -0.11 -0.628</vector3>
                     <vector3 dictRef="g:coupling.ten">0.69 -0.103 -0.587</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5008 -0.5827 0.64 0.865 0.3639 -0.3456 -0.0315 0.7267 0.6862</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1831 -0.1526 0.3358</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.252 11.046 -24.298</vector3>
                     <vector3 dictRef="g:coupling.g">4.729 3.941 -8.67</vector3>
                     <vector3 dictRef="g:coupling.ten">4.42 3.684 -8.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5214 0.5463 0.6555 0.8269 0.513 0.2303 0.2105 -0.6622 0.7192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0201 -0.0136 0.0337</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.454 0.986 -2.441</vector3>
                     <vector3 dictRef="g:coupling.g">0.519 0.352 -0.871</vector3>
                     <vector3 dictRef="g:coupling.ten">0.485 0.329 -0.814</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2405 0.9523 0.1877 0.95 -0.2706 0.1556 -0.199 -0.1409 0.9698</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0071 0.0165</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.68 0.514 -1.194</vector3>
                     <vector3 dictRef="g:coupling.g">0.243 0.183 -0.426</vector3>
                     <vector3 dictRef="g:coupling.ten">0.227 0.172 -0.398</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5303 -0.4722 0.7041 0.8177 -0.5042 0.2777 0.2238 0.723 0.6535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 -0.0135 0.0335</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.447 0.976 -2.423</vector3>
                     <vector3 dictRef="g:coupling.g">0.516 0.348 -0.865</vector3>
                     <vector3 dictRef="g:coupling.ten">0.483 0.325 -0.808</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1831 0.9451 -0.2706 0.963 0.2277 0.1439 -0.1976 0.2342 0.9519</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0072 0.0167</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.689 0.518 -1.207</vector3>
                     <vector3 dictRef="g:coupling.g">0.246 0.185 -0.431</vector3>
                     <vector3 dictRef="g:coupling.ten">0.23 0.173 -0.403</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5059 0.6363 0.5823 0.862 -0.3986 -0.3133 -0.0327 -0.6604 0.7502</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1837 -0.152 0.3357</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.296 10.998 -24.294</vector3>
                     <vector3 dictRef="g:coupling.g">4.744 3.924 -8.669</vector3>
                     <vector3 dictRef="g:coupling.ten">4.435 3.669 -8.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT385015.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  1 23:55:23 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.70655136e+00 -3.82376726e-03 -6.28504375e-01</array>
                  </module>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3376 -0.0097 -1.5975</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3320 10.2500 -0.3052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">50.0766 -26.0870 -23.9896 -0.3320 10.2500 -0.3052</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">186.4996 8.6413 131.5152 131.3755 3.0211 17.0903 16.4422 2.9820 56.1003 -3.2608</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:S2">8.766271</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">8.750086</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">37.2307045,-19.3950384,-17.8356661,-0.2468187,7.620646,-0.2269002</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">Unknown</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7065514 -0.0038238 -0.6285044</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="6">
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="0.56053335"
                        y3="0.06907999"
                        z3="1.7571908">
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000000139 -0.000001221 0.000028684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018630 -0.000000606 -0.000008377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000017519 0.000005287 0.000015086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000030086 -0.000003334 -0.000024167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000691 -0.000005072 0.000005231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001032 -0.000000084 0.000001259</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004156 -0.000002882 0.000000344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005231 -0.000004695 0.000008417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003015 -0.000000302 0.000004449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001193 -0.000002939 0.000006566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003063 -0.000002745 0.000008339</array>
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                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">742.9036000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.3Co.Fe.4O/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;/q3*-1;4*-2;3*+3;+2;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,69;2;3;4;1;58;59;60;61/E:3*(2,3)(4,5);4*(3,4);;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;/rA:69FeCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO/rB:s1;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C1-31</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">BASTIABS</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Molecule Name</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</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">utpssh/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">symmetry=none</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(maxcycle=128,xqc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(cpcm,solvent=cyclohexane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">iop(3/175=1219000,3/176=1223000)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="6">
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="0.560533"
                        y3="0.06908"
                        z3="1.757191">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a2"
                        x3="-0.772083"
                        y3="1.395632"
                        z3="-0.136507">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a3"
                        x3="-0.795472"
                        y3="-1.405136"
                        z3="-0.002537">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a4"
                        x3="1.290899"
                        y3="-0.069789"
                        z3="-1.060786">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.555599"
                        y3="1.748863"
                        z3="0.369614">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.169611"
                        y3="1.690819"
                        z3="1.38742">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.905296"
                        y3="1.936216"
                        z3="0.076566">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-5.625553"
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                        z3="0.889223">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.306889"
                        y3="1.975662"
                        z3="-1.2622">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-6.357739"
                        y3="2.121213"
                        z3="-1.522658">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.342097"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.611442"
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                        z3="-3.318868">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.011457"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.207125"
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                     </property>
                  </atom>
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                        id="a15"
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                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        id="a16"
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                        id="a17"
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                        id="a18"
                        x3="-5.654724"
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                  </atom>
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                        id="a19"
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                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.398679"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.380351"
                        y3="-1.880801"
                        z3="-2.08442">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.654654"
                        y3="-1.93803"
                        z3="-3.138998">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.04449"
                        y3="-1.706669"
                        z3="-1.726493">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.239751"
                        y3="-1.611446"
                        z3="-2.455698">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="3.865508"
                        y3="1.088515"
                        z3="-0.677956">
                     <property dictRef="g:atomicType">
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                  </atom>
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                        id="a26"
                        x3="3.257096"
                        y3="1.983675"
                        z3="-0.809238">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        id="a27"
                        x3="5.232353"
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                        z3="-0.406241">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        id="a28"
                        x3="5.741925"
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                        id="a29"
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                        id="a30"
                        x3="6.991953"
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                        x3="1.391641"
                        y3="-1.58419"
                        z3="-2.283878">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a68"
                        x3="0.293375"
                        y3="-1.541559"
                        z3="2.979294">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a69"
                        x3="-0.938967"
                        y3="-2.699587"
                        z3="1.464986">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a1 a68" order="S"/>
                  <bond atomRefs2="a1 a61" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a69" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
               </bondArray>
               <formula concise="C23H27Co3FeN3O12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">742.9036000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.3Co.Fe.4O/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;/q3*-1;4*-2;3*+3;+2;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,69;2;3;4;1;58;59;60;61/E:3*(2,3)(4,5);4*(3,4);;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;/rA:69FeCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO/rB:s1;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c1-31-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=25GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=feco3o4_noo_6_cychex.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq scrf=(cpcm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,29=2,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=3,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2101,71=2,72=17,74=-35,116=2,124=31,140=1,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=6,53=17,98=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,31=1/2</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">7/8=1,10=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//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">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">56 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="69">55.9349393 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="69">25.2200000 25.3800000 25.3800000 25.3800000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /cluster/software/Gaussian/g16_C.01/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="85">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 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 9 9 11 11 13 13 15 15 15 17 17 19 19 21 21 23 23 25 25 25 27 27 29 29 31 31 33 33 35 35 35 36 36 36 40 40 40 41 41 41 45 45 45 46 46 46 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 3 58 60 61 63 68 3 4 55 58 59 60 62 64 4 56 58 59 61 66 69 57 59 60 61 65 67 6 7 55 8 9 10 11 12 13 14 55 16 17 56 18 19 20 21 22 23 24 56 26 27 57 28 29 30 31 32 33 34 57 36 62 63 37 38 39 41 64 65 42 43 44 46 66 67 47 48 49 51 68 69 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="85">2.6687 2.6662 1.9012 1.9699 1.9708 2.041 2.0394 2.8041 2.694 1.9347 1.9047 1.8559 1.8844 1.9601 1.9367 2.6937 1.9336 1.9033 1.8567 1.8835 1.9365 1.9621 1.9316 1.8685 1.8567 1.8556 1.9492 1.9492 1.0901 1.3938 1.3425 1.0912 1.3983 1.0924 1.398 1.0912 1.3938 1.0899 1.3423 1.09 1.3937 1.3424 1.0912 1.3983 1.0924 1.398 1.0912 1.3939 1.0901 1.3422 1.0903 1.3942 1.3432 1.0913 1.3985 1.0924 1.3985 1.0913 1.3941 1.0902 1.3431 1.5142 1.2674 1.2713 1.1018 1.0992 1.0969 1.5157 1.2718 1.2667 1.1023 1.0981 1.0976 1.5157 1.2716 1.2668 1.0982 1.1023 1.0975 1.5142 1.2719 1.2676 1.1019 1.097 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="184">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 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="184">2 2 2 3 3 3 58 58 58 58 60 60 61 63 1 1 1 1 1 3 3 3 3 4 4 4 4 55 55 55 55 58 58 58 59 59 60 60 62 1 1 1 1 1 2 2 2 2 4 4 4 4 56 56 56 56 58 58 58 59 59 61 61 66 2 2 2 2 3 3 3 3 57 57 57 57 59 59 59 59 60 60 61 65 6 6 7 5 5 8 7 7 10 9 9 12 11 11 14 16 16 17 15 15 18 17 17 20 19 19 22 21 21 24 26 26 27 25 25 28 27 27 30 29 29 32 31 31 34 36 36 62 35 35 35 37 37 38 41 41 64 40 40 40 42 42 43 46 46 66 45 45 45 47 47 48 51 51 68 50 50 50 52 52 53 2 2 5 3 3 15 4 4 25 1 1 2 1 2 4 3 4 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="184">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 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 35 35 35 36 36 36 36 36 36 40 40 40 41 41 41 41 41 41 45 45 45 46 46 46 46 46 46 50 50 50 51 51 51 51 51 51 55 55 55 56 56 56 57 57 57 60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="184">61 63 68 60 63 68 60 61 63 68 61 63 68 68 4 55 59 62 64 55 60 62 64 55 58 62 64 58 59 62 64 59 60 62 60 64 62 64 64 4 56 59 66 69 56 61 66 69 56 58 66 69 58 59 66 69 59 61 69 61 66 66 69 69 57 61 65 67 57 60 65 67 60 61 65 67 60 61 65 67 61 65 67 67 7 55 55 8 9 9 10 11 11 12 13 13 14 55 55 17 56 56 18 19 19 20 21 21 22 23 23 24 56 56 27 57 57 28 29 29 30 31 31 32 33 33 34 57 57 62 63 63 37 38 39 38 39 39 64 65 65 42 43 44 43 44 44 66 67 67 47 48 49 48 49 49 68 69 69 52 53 54 53 54 54 5 13 13 15 23 23 25 33 33 4 4 35 35 40 40 45 45 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="184">87.0935 83.4255 138.799 87.1249 138.1151 83.8118 89.7392 89.7614 93.0974 93.8253 77.5225 86.3115 86.1964 109.7164 65.8372 135.0405 89.1651 85.0466 134.8495 96.6451 84.8353 134.1087 130.9645 135.831 91.8872 132.9841 83.3601 90.2493 92.8316 90.9391 90.074 83.1091 92.2552 92.4647 86.91 90.3739 89.5189 87.3734 94.0382 65.8749 134.8518 89.2226 135.0652 84.7403 96.4415 84.9059 130.8027 134.0509 135.8026 91.927 83.3909 132.6508 90.0089 92.7616 90.0527 91.3225 83.125 92.3776 92.4272 86.8997 90.2059 87.5035 89.2087 94.2435 135.1125 88.6911 84.3571 132.646 135.0029 88.6187 132.8299 84.3413 91.0643 90.9747 92.1602 92.2354 87.3501 87.3715 89.3196 89.1692 83.3027 89.9359 89.9847 96.5877 123.1174 115.292 121.5874 119.7223 118.896 121.3809 120.5529 118.8843 120.5618 121.41 118.8773 119.7112 123.0511 121.616 115.3308 123.0743 115.3427 121.5806 119.7329 118.8859 121.38 120.5516 118.8927 120.5547 121.4041 118.8822 119.7119 123.1346 121.5919 115.2683 123.1675 115.2383 121.5876 119.7413 118.8908 121.3672 120.5509 118.9015 120.5464 121.3739 118.8862 119.7393 123.1351 121.595 115.265 116.7292 116.6008 126.6667 108.3559 109.8356 110.9906 107.5861 109.1702 110.8044 115.6686 116.465 127.8506 108.2686 110.428 110.5191 108.042 108.5226 110.9654 115.6352 116.4949 127.8553 110.3401 108.314 110.5549 107.9467 110.9372 108.6557 116.5808 116.6847 126.7311 108.3286 110.974 109.8818 109.1282 107.6048 110.8247 119.8282 120.0421 120.129 120.027 119.814 120.1582 119.838 119.8918 120.1303 99.1697 99.1755 123.4483 121.2556 123.0066 121.2539 122.983 121.2773 120.8433 123.6609</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="184">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <scalar dataType="xsd:double" dictRef="g:lll">170.9367</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <scalar dataType="xsd:double" dictRef="g:lll">170.5191</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">181.4804</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">175.2473</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">174.2117</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">181.3474</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">175.318</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">173.9628</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">178.4144</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">172.9599</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">173.0483</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">165.9802</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">193.4369</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">177.8908</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">175.5271</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">182.0792</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">184.7711</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">179.7463</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">181.4812</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">182.3787</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">177.458</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="308">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 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="308">61 61 61 61 61 63 63 63 63 63 68 68 68 68 68 60 60 60 60 60 63 63 63 63 63 68 68 68 68 68 3 58 61 63 2 58 60 68 2 3 58 60 68 2 3 58 61 63 55 55 55 55 60 60 60 60 62 62 62 62 64 64 64 64 1 1 1 1 55 55 55 55 58 58 58 58 62 62 62 62 64 64 64 64 1 1 3 3 4 4 58 58 59 59 62 62 64 64 3 1 3 4 55 58 60 64 1 3 4 55 59 60 62 1 1 1 1 56 56 56 56 58 58 58 58 66 66 66 66 69 69 69 69 1 1 2 2 4 4 58 58 59 59 66 66 69 69 4 1 2 4 56 59 61 69 1 2 4 56 58 61 66 2 2 3 3 60 60 61 61 65 65 67 67 3 57 59 61 65 2 57 59 60 67 2 3 57 59 60 67 2 3 57 59 61 65 6 6 55 55 6 6 7 7 5 5 8 8 7 7 10 10 9 9 12 12 11 11 14 14 16 16 56 56 16 16 17 17 15 15 18 18 17 17 20 20 19 19 22 22 21 21 24 24 26 26 57 57 26 26 27 27 25 25 28 28 27 27 30 30 29 29 32 32 31 31 34 34 62 62 62 63 63 63 36 63 36 62 64 64 64 65 65 65 41 65 41 64 66 66 66 67 67 67 46 67 46 66 68 68 68 69 69 69 51 69 51 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="308">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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 50 50 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="308">2 2 2 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 60 60 60 60 61 61 61 61 63 63 63 63 63 68 68 68 68 68 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 55 55 55 55 55 55 55 55 55 55 55 55 55 55 58 62 62 62 62 62 62 62 64 64 64 64 64 64 64 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 56 56 56 56 56 56 56 56 56 56 56 56 56 56 59 66 66 66 66 66 66 66 69 69 69 69 69 69 69 57 57 57 57 57 57 57 57 57 57 57 57 60 60 60 60 60 61 61 61 61 61 65 65 65 65 65 65 67 67 67 67 67 67 7 7 7 7 55 55 55 55 9 9 9 9 11 11 11 11 13 13 13 13 55 55 55 55 17 17 17 17 56 56 56 56 19 19 19 19 21 21 21 21 23 23 23 23 56 56 56 56 27 27 27 27 57 57 57 57 29 29 29 29 31 31 31 31 33 33 33 33 57 57 57 57 36 36 36 36 36 36 62 62 63 63 41 41 41 41 41 41 64 64 65 65 46 46 46 46 46 46 66 66 67 67 51 51 51 51 51 51 68 68 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="308">4 55 59 62 64 4 55 59 62 64 4 55 59 62 64 4 56 59 66 69 4 56 59 66 69 4 56 59 66 69 4 4 4 4 4 4 4 4 35 35 35 35 35 50 50 50 50 50 56 61 66 69 56 61 66 69 56 61 66 69 56 61 66 69 57 61 65 67 57 61 65 67 57 61 65 67 57 61 65 67 57 61 65 67 5 13 5 13 5 13 5 13 5 13 5 13 5 13 1 35 35 35 35 35 35 35 40 40 40 40 40 40 40 57 60 65 67 57 60 65 67 57 60 65 67 57 60 65 67 57 60 65 67 15 23 15 23 15 23 15 23 15 23 15 23 15 23 2 45 45 45 45 45 45 45 50 50 50 50 50 50 50 25 33 25 33 25 33 25 33 25 33 25 33 1 1 1 1 1 1 1 1 1 1 40 40 40 40 40 40 45 45 45 45 45 45 8 9 8 9 2 13 2 13 10 11 10 11 12 13 12 13 14 55 14 55 2 5 2 5 18 19 18 19 3 23 3 23 20 21 20 21 22 23 22 23 24 56 24 56 3 15 3 15 28 29 28 29 4 33 4 33 30 31 30 31 32 33 32 33 34 57 34 57 4 25 4 25 37 38 39 37 38 39 2 2 1 1 42 43 44 42 43 44 2 2 4 4 47 48 49 47 48 49 3 3 4 4 52 53 54 52 53 54 1 1 3 3</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="308">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
               <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">local minimum</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="201">0.00019 0.00020 0.00020 0.00022 0.00085 0.00178 0.00287 0.00334 0.00421 0.00429 0.00456 0.00501 0.00503 0.00553 0.00569 0.00609 0.00662 0.00764 0.00908 0.00936 0.01257 0.01308 0.01414 0.01480 0.01545 0.01569 0.01577 0.01590 0.01629 0.01717 0.01717 0.01783 0.01794 0.01947 0.01968 0.01988 0.02031 0.02269 0.02358 0.02381 0.02401 0.02471 0.02490 0.02514 0.02538 0.02561 0.02642 0.02645 0.02791 0.02924 0.02953 0.02964 0.02995 0.03005 0.03007 0.03030 0.03378 0.03410 0.03418 0.03442 0.03503 0.03645 0.04022 0.04255 0.04870 0.05115 0.05378 0.05379 0.05387 0.05398 0.05617 0.05618 0.05646 0.05650 0.06125 0.06251 0.06859 0.06939 0.07095 0.07536 0.08181 0.08356 0.08469 0.08685 0.08999 0.09108 0.09248 0.09726 0.10311 0.10370 0.10448 0.10572 0.10583 0.10593 0.10815 0.11000 0.11043 0.11200 0.11446 0.11786 0.11986 0.11995 0.11996 0.12159 0.12163 0.12166 0.12173 0.12222 0.12500 0.12530 0.12550 0.12551 0.12744 0.12895 0.12908 0.13006 0.13028 0.13055 0.13070 0.13093 0.13452 0.13455 0.13505 0.13507 0.14817 0.15222 0.15567 0.18156 0.18275 0.18997 0.19132 0.19159 0.19166 0.19244 0.20298 0.20431 0.20462 0.20669 0.20809 0.20818 0.21524 0.21657 0.21671 0.21824 0.28714 0.28759 0.29202 0.29283 0.29841 0.29967 0.30029 0.33884 0.33891 0.33999 0.34002 0.34601 0.34612 0.34786 0.34819 0.34947 0.34969 0.35069 0.35077 0.36006 0.36013 0.36022 0.36270 0.36277 0.36283 0.36370 0.36371 0.36376 0.36829 0.36830 0.36849 0.36861 0.36872 0.36926 0.42803 0.42827 0.42902 0.43734 0.43752 0.43891 0.48513 0.48521 0.48663 0.50532 0.50941 0.51026 0.51188 0.51282 0.51691 0.52436 0.52972 0.53042 0.54988 0.55031 0.55324 0.55358 0.55717</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.63 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">0.00083434 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000061 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="599">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 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 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 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 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 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="599">5.04302 5.03842 3.59282 3.72257 3.72433 3.85691 3.85387 5.29892 5.09093 3.65599 3.59932 3.50707 3.56093 3.70408 3.65978 5.09034 3.65402 3.59675 3.50860 3.55932 3.65942 3.70782 3.65018 3.53098 3.50872 3.50657 3.68344 3.68352 2.05996 2.63389 2.53690 2.06200 2.64232 2.06431 2.64174 2.06201 2.63399 2.05968 2.53657 2.05984 2.63377 2.53685 2.06201 2.64243 2.06431 2.64175 2.06201 2.63409 2.06007 2.53636 2.06033 2.63458 2.53820 2.06222 2.64275 2.06438 2.64270 2.06223 2.63453 2.06014 2.53814 2.86135 2.39505 2.40235 2.08216 2.07726 2.07291 2.86417 2.40327 2.39362 2.08308 2.07505 2.07417 2.86418 2.40306 2.39398 2.07538 2.08295 2.07393 2.86136 2.40351 2.39537 2.08223 2.07296 2.07716 1.52007 1.45605 2.42250 1.52062 2.41056 1.46279 1.56624 1.56663 1.62486 1.63756 1.35302 1.50642 1.50441 1.91491 1.14908 2.35690 1.55623 1.48434 2.35357 1.68678 1.48066 2.34064 2.28576 2.37070 1.60373 2.32101 1.45491 1.57515 1.62022 1.58719 1.57209 1.45053 1.61016 1.61381 1.51687 1.57732 1.56240 1.52495 1.64128 1.14973 2.35361 1.55723 2.35733 1.47900 1.68322 1.48189 2.28294 2.33963 2.37020 1.60443 1.45545 2.31519 1.57095 1.61900 1.57172 1.59388 1.45080 1.61229 1.61316 1.51669 1.57439 1.52722 1.55699 1.64486 2.35816 1.54795 1.47231 2.31511 2.35625 1.54669 2.31832 1.47203 1.58937 1.58781 1.60850 1.60981 1.52455 1.52492 1.55892 1.55630 1.45391 1.56968 1.57053 1.68577 2.14880 2.01222 2.12210 2.08955 2.07513 2.11850 2.10404 2.07492 2.10420 2.11901 2.07480 2.08936 2.14765 2.12260 2.01290 2.14805 2.01311 2.12198 2.08973 2.07495 2.11848 2.10402 2.07507 2.10408 2.11890 2.07489 2.08937 2.14910 2.12218 2.01181 2.14968 2.01129 2.12210 2.08988 2.07504 2.11826 2.10401 2.07522 2.10393 2.11837 2.07496 2.08984 2.14911 2.12223 2.01175 2.03731 2.03507 2.21075 1.89117 1.91699 1.93715 1.87773 1.90538 1.93390 2.01880 2.03270 2.23141 1.88964 1.92733 1.92892 1.88569 1.89408 1.93671 2.01821 2.03322 2.23150 1.92580 1.89044 1.92955 1.88403 1.93622 1.89640 2.03472 2.03653 2.21187 1.89069 1.93686 1.91780 1.90465 1.87806 1.93426 2.09140 2.09513 2.09665 2.09487 2.09115 2.09716 2.09157 2.09251 2.09667 1.73084 1.73094 2.15458 2.11631 2.14687 2.11628 2.14646 2.11669 2.10911 2.15829 2.98341 2.97612 3.16743 3.05864 3.04057 3.16511 3.05988 3.03622 3.11392 3.01872 3.02026 2.89690 3.37611 3.10478 3.06353 3.14979 3.17788 3.22486 3.13716 3.16744 3.18311 3.09723 -0.47118 1.82487 0.19872 -2.95107 -1.36679 2.43590 -1.55124 3.10579 -0.04399 1.54029 -1.88246 0.41358 -1.21257 1.92083 -2.77807 0.47162 -1.82339 -0.19810 1.36419 2.94792 1.88934 -0.40567 1.21962 2.78190 -1.91754 -2.42528 1.56290 -3.09500 -1.53271 0.05102 -0.65524 -1.44915 0.11839 -3.07441 0.65491 1.44859 -0.11847 3.08658 0.03492 -0.60327 -0.74292 0.81982 -2.40420 0.59130 -0.04019 0.73637 -0.82580 2.38875 -0.00218 3.10313 1.66747 -1.71499 -3.10696 -0.00166 -1.43732 1.46341 1.70495 -1.47293 -2.90859 -0.00786 -1.67603 1.42928 -0.00638 2.89435 -1.06945 0.50251 -2.59471 2.05190 2.93375 -1.77747 1.40849 -0.22808 -1.73847 -0.16650 3.01946 1.38289 -0.07802 1.49394 -1.60328 3.04333 1.48119 3.05316 -0.04406 -1.68063 0.68926 -2.45761 1.57449 -1.57238 2.46091 -0.68595 0.83835 -2.30851 2.28894 -0.85792 -0.77554 2.36078 -2.41685 0.71947 1.55154 0.07062 0.68059 -0.80253 2.42940 0.85354 -0.75629 -2.28053 0.82957 -0.62161 0.03007 -2.34739 -0.72717 0.78934 2.34847 1.07053 -0.50243 -2.04934 2.59765 -2.93700 1.77323 0.22631 -1.40988 1.74056 0.16760 -1.37931 -3.01551 -1.48431 -3.05726 1.67901 0.04281 0.08104 -1.49192 -3.03883 1.60816 -0.72660 2.40941 -1.61209 1.52392 -2.49476 0.64124 -0.87555 2.26046 -2.32622 0.80978 2.38252 -0.76465 0.73762 -2.40956 -1.62430 -0.82876 0.62507 -0.03153 2.34542 0.72642 -0.79005 -2.34375 -0.08222 -0.68708 0.79033 -2.43731 -0.86537 0.74637 2.27245 -0.69436 2.37232 -2.35095 0.71572 -0.79567 2.27100 -2.24986 0.81681 0.77471 -2.44181 2.46213 -0.75438 0.64669 -1.70939 1.40635 -0.12364 2.96531 -0.64693 1.71109 -1.40599 0.12359 -2.96228 0.07172 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0.00006 -0.00006 -0.00001 -0.00002 0.00007 -0.00005 0.00009 -0.00010 0.00002 -0.00005 0.00006 -0.00001 -0.00011 0.00005 0.00006 -0.00013 -0.00003 0.00017 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00004 -0.00003 -0.00002 -0.00013 0.00014 -0.00001 0.00009 -0.00009 0.00001 -0.00006 0.00007 -0.00001 0.00006 0.00010 0.00001 -0.00007 -0.00000 0.00005 0.00001 0.00005 0.00012 -0.00009 -0.00009 0.00009 -0.00003 0.00003 -0.00015 -0.00006 0.00005 0.00007 -0.00004 -0.00008 -0.00009 0.00028 0.00037 -0.00005 0.00003 0.00020 0.00009 0.00017 0.00002 -0.00005 -0.00005 -0.00001 0.00006 0.00006 0.00006 -0.00014 -0.00001 -0.00032 -0.00031 -0.00031 -0.00052 -0.00038 -0.00034 -0.00033 -0.00034 -0.00054 -0.00040 -0.00003 0.00004 -0.00005 -0.00011 -0.00007 -0.00029 -0.00022 -0.00031 -0.00037 -0.00033 -0.00031 -0.00024 -0.00033 -0.00039 -0.00035 -0.00001 -0.00004 0.00000 -0.00034 -0.00004 -0.00004 0.00000 -0.00026 0.00058 0.00082 0.00063 0.00057 0.00075 0.00069 0.00038 0.00045 0.00039 0.00069 0.00007 -0.00002 -0.00012 0.00005 0.00012 0.00003 -0.00007 0.00011 -0.00007 -0.00016 -0.00026 -0.00008 -0.00002 -0.00011 -0.00022 -0.00004 -0.00015 -0.00006 -0.00005 -0.00008 -0.00013 -0.00003 -0.00002 -0.00006 -0.00017 -0.00007 -0.00006 -0.00010 -0.00042 -0.00032 -0.00031 -0.00035 -0.00019 -0.00010 -0.00009 -0.00012 -0.00119 -0.00119 -0.00120 -0.00120 -0.00117 -0.00118 -0.00118 -0.00118 -0.00121 -0.00121 -0.00095 -0.00095 -0.00114 -0.00114 -0.00007 0.00065 0.00071 0.00082 0.00061 0.00069 0.00060 0.00067 0.00018 0.00020 0.00010 0.00013 0.00015 0.00007 0.00019 0.00004 -0.00001 0.00009 0.00004 0.00006 0.00002 0.00012 0.00007 0.00008 0.00004 0.00014 0.00009 -0.00009 -0.00013 -0.00003 -0.00008 -0.00013 -0.00017 -0.00007 -0.00012 -0.00121 -0.00117 -0.00117 -0.00114 -0.00121 -0.00118 -0.00118 -0.00115 -0.00114 -0.00110 -0.00110 -0.00106 -0.00108 -0.00105 -0.00010 -0.00002 0.00003 -0.00005 -0.00013 -0.00007 -0.00003 -0.00011 0.00045 0.00045 0.00061 0.00047 0.00042 0.00049 0.00058 0.00058 0.00056 0.00053 0.00051 0.00051 0.00049 0.00056 0.00054 0.00048 0.00047 0.00053 0.00051 -0.00003 -0.00010 -0.00005 0.00000 -0.00005 0.00006 0.00007 0.00011 0.00001 0.00010 0.00010 0.00005 0.00009 0.00005 0.00016 0.00007 0.00025 0.00022 0.00030 0.00025 0.00019 0.00025 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00007 -0.00001 0.00007 -0.00000 -0.00003 -0.00003 -0.00010 -0.00010 0.00005 0.00005 -0.00003 -0.00003 -0.00005 -0.00008 0.00003 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00004 -0.00004 0.00001 0.00004 -0.00006 -0.00003 -0.00005 -0.00005 -0.00001 -0.00001 0.00004 0.00005 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00007 -0.00000 -0.00006 -0.00000 0.00001 -0.00000 0.00007 0.00006 -0.00097 -0.00093 -0.00087 -0.00092 -0.00088 -0.00082 -0.00036 -0.00041 -0.00036 -0.00031 0.00190 0.00177 0.00173 0.00188 0.00175 0.00171 -0.00008 -0.00006 -0.00004 -0.00006 0.00273 0.00293 0.00265 0.00269 0.00288 0.00261 0.00021 0.00026 -0.00031 -0.00036 0.00059 0.00052 0.00056 0.00063 0.00057 0.00061 -0.00014 -0.00018 -0.00035 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="599">5.04302 5.03830 3.59288 3.72281 3.72440 3.85674 3.85381 5.29897 5.09109 3.65611 3.59932 3.50701 3.56083 3.70434 3.65985 5.09045 3.65408 3.59677 3.50860 3.55928 3.65947 3.70799 3.65011 3.53098 3.50869 3.50661 3.68342 3.68351 2.05996 2.63389 2.53691 2.06200 2.64232 2.06431 2.64174 2.06201 2.63399 2.05967 2.53657 2.05983 2.63377 2.53685 2.06201 2.64242 2.06431 2.64175 2.06201 2.63409 2.06008 2.53635 2.06033 2.63458 2.53821 2.06222 2.64275 2.06438 2.64270 2.06223 2.63453 2.06014 2.53814 2.86136 2.39504 2.40238 2.08216 2.07727 2.07290 2.86417 2.40326 2.39362 2.08308 2.07504 2.07418 2.86419 2.40305 2.39398 2.07540 2.08295 2.07391 2.86136 2.40350 2.39536 2.08223 2.07296 2.07717 1.52005 1.45616 2.42232 1.52056 2.41087 1.46276 1.56621 1.56666 1.62516 1.63735 1.35292 1.50634 1.50466 1.91485 1.14913 2.35685 1.55620 1.48422 2.35356 1.68678 1.48062 2.34041 2.28581 2.37068 1.60379 2.32111 1.45489 1.57508 1.62024 1.58713 1.57215 1.45051 1.61024 1.61358 1.51679 1.57739 1.56253 1.52488 1.64146 1.14981 2.35360 1.55722 2.35745 1.47907 1.68318 1.48187 2.28289 2.33972 2.37010 1.60450 1.45543 2.31525 1.57089 1.61893 1.57161 1.59391 1.45076 1.61237 1.61327 1.51665 1.57435 1.52730 1.55706 1.64484 2.35817 1.54789 1.47228 2.31508 2.35632 1.54662 2.31829 1.47202 1.58945 1.58792 1.60845 1.60984 1.52443 1.52486 1.55892 1.55631 1.45386 1.56965 1.57055 1.68582 2.14883 2.01220 2.12210 2.08955 2.07513 2.11849 2.10405 2.07492 2.10420 2.11901 2.07479 2.08936 2.14760 2.12262 2.01294 2.14802 2.01314 2.12198 2.08974 2.07494 2.11848 2.10402 2.07507 2.10407 2.11890 2.07489 2.08937 2.14914 2.12217 2.01178 2.14969 2.01128 2.12210 2.08988 2.07504 2.11825 2.10401 2.07522 2.10393 2.11837 2.07496 2.08984 2.14910 2.12224 2.01176 2.03733 2.03503 2.21077 1.89120 1.91696 1.93716 1.87770 1.90544 1.93387 2.01886 2.03264 2.23141 1.88962 1.92741 1.92887 1.88577 1.89397 1.93673 2.01816 2.03328 2.23149 1.92569 1.89048 1.92961 1.88389 1.93619 1.89657 2.03472 2.03655 2.21185 1.89072 1.93687 1.91777 1.90468 1.87803 1.93424 2.09127 2.09527 2.09664 2.09495 2.09105 2.09716 2.09150 2.09258 2.09666 1.73090 1.73104 2.15459 2.11624 2.14687 2.11633 2.14647 2.11674 2.10923 2.15820 2.98332 2.97621 3.16740 3.05868 3.04041 3.16505 3.05993 3.03629 3.11388 3.01864 3.02017 2.89718 3.37648 3.10473 3.06355 3.14999 3.17797 3.22503 3.13718 3.16739 3.18306 3.09721 -0.47112 1.82493 0.19878 -2.95121 -1.36679 2.43558 -1.55155 3.10548 -0.04451 1.53991 -1.88280 0.41325 -1.21291 1.92029 -2.77848 0.47159 -1.82334 -0.19814 1.36408 2.94786 1.88905 -0.40589 1.21931 2.78154 -1.91787 -2.42559 1.56266 -3.09533 -1.53310 0.05068 -0.65524 -1.44918 0.11839 -3.07475 0.65487 1.44855 -0.11846 3.08632 0.03550 -0.60245 -0.74229 0.82039 -2.40345 0.59200 -0.03981 0.73682 -0.82541 2.38943 -0.00211 3.10311 1.66734 -1.71494 -3.10684 -0.00162 -1.43739 1.46352 1.70489 -1.47309 -2.90885 -0.00794 -1.67605 1.42916 -0.00660 2.89431 -1.06961 0.50246 -2.59476 2.05182 2.93362 -1.77750 1.40847 -0.22814 -1.73863 -0.16657 3.01940 1.38279 -0.07844 1.49362 -1.60359 3.04298 1.48100 3.05306 -0.04415 -1.68076 0.68807 -2.45880 1.57329 -1.57358 2.45974 -0.68713 0.83717 -2.30970 2.28774 -0.85913 -0.77649 2.35983 -2.41799 0.71833 1.55147 0.07127 0.68130 -0.80171 2.43002 0.85423 -0.75569 -2.27986 0.82975 -0.62141 0.03017 -2.34726 -0.72701 0.78941 2.34866 1.07056 -0.50243 -2.04925 2.59769 -2.93694 1.77325 0.22643 -1.40981 1.74064 0.16764 -1.37917 -3.01542 -1.48439 -3.05739 1.67898 0.04274 0.08091 -1.49209 -3.03891 1.60804 -0.72781 2.40824 -1.61326 1.52278 -2.49598 0.64006 -0.87674 2.25931 -2.32736 0.80868 2.38143 -0.76572 0.73654 -2.41060 -1.62439 -0.82878 0.62510 -0.03158 2.34529 0.72636 -0.79008 -2.34386 -0.08177 -0.68663 0.79094 -2.43683 -0.86496 0.74687 2.27302 -0.69378 2.37288 -2.35042 0.71624 -0.79516 2.27149 -2.24930 0.81735 0.77519 -2.44134 2.46266 -0.75387 0.64666 -1.70949 1.40631 -0.12364 2.96527 -0.64686 1.71116 -1.40588 0.12359 -2.96219 0.07182 0.83951 -2.28668 0.82718 -0.69726 2.38203 -0.83801 -0.06717 2.28934 -0.82344 0.70142 -2.38060 0.01228 -3.12351 -3.14141 0.00599 -0.03536 3.11151 3.11743 -0.01888 -3.14149 0.00627 0.00600 -3.12942 3.12813 -0.00579 -0.00729 -3.14122 3.12511 -0.00698 -0.00895 -3.14104 -3.11691 0.01939 0.03349 -3.11339 -0.01066 3.12405 3.14092 -0.00755 0.02207 -3.11396 -3.12879 0.01837 -3.13954 -0.00435 -0.00495 3.13024 -3.12757 0.00549 0.00762 3.14068 -3.12121 0.00517 0.01200 3.13838 3.12999 -0.01716 -0.02569 3.11035 -0.01805 3.11837 3.14064 -0.00612 -0.04146 -3.10795 3.08430 0.01782 -3.14043 -0.00544 -0.00409 3.13090 -3.13114 0.00540 0.00385 3.14040 -3.12075 0.00618 0.01587 -3.14038 -3.08429 -0.01785 0.04373 3.11017 -1.85099 2.38558 0.24105 1.27984 -0.76678 -2.91131 3.06060 -0.06899 -3.12308 0.00652 1.50437 -0.55697 -2.70668 -1.61397 2.60787 0.45817 -3.09787 0.01736 3.03716 -0.07789 0.59962 -1.45897 2.74795 -2.56438 1.66021 -0.41604 3.10478 -0.01141 -3.04592 0.07009 -1.28830 2.90425 0.75889 1.84242 -0.24822 -2.39357 3.12073 -0.00874 -3.04947 0.08000</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">0.000018 0.000002 0.005597 0.000834</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">-7.122740e-08</scalar>
                     </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.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <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:integer" dictRef="cc:natoms">69</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">69</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">69</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">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  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=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0914583307</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">CycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.016500</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.035188</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">0.1054815 0.0740922 0.0682502</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= 62481 NPrTT= 251013 LenC2= 52264 LenP2D= 130202.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 791 RedAO= T EigKep= 4.24D-04 NBF= 791</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 791 1.00D-06 EigRej= -1.00D+00 NBFU= 791</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= 814 808 808 808 814 MxSgAt= 69 MxSgA2= 69.</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">-7370.40657139108</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-7370.40657139</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">8.7663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.340678145714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.716428968603e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.260918759403e+04</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">NGot=  3355443200 LenX=  3353958811 LenY=  3353237161</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</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">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    69.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     70 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</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=1111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352)</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="8">21249 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integral symmetry not used.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 3355443200 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 96.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 950000000 NMat= 42 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 210 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 0 Test12= 2.32D-13 1.00D-09 XBig12= 1.52D+03 7.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 1 Test12= 2.32D-13 1.00D-09 XBig12= 1.35D+03 5.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 2 Test12= 2.32D-13 1.00D-09 XBig12= 2.20D+01 6.50D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">207 vectors produced by pass 3 Test12= 2.32D-13 1.00D-09 XBig12= 5.33D-01 9.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">207 vectors produced by pass 4 Test12= 2.32D-13 1.00D-09 XBig12= 4.18D-03 7.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">207 vectors produced by pass 5 Test12= 2.32D-13 1.00D-09 XBig12= 2.06D-05 3.36D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">157 vectors produced by pass 6 Test12= 2.32D-13 1.00D-09 XBig12= 8.90D-08 2.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 7 Test12= 2.32D-13 1.00D-09 XBig12= 3.57D-10 1.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 8 Test12= 2.32D-13 1.00D-09 XBig12= 1.94D-12 9.80D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 2.32D-13 1.00D-09 XBig12= 1.03D-14 6.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1445 with 210 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 482.82 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">584.843 -1.421 430.852 12.901 -1.260 432.771</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">816.645 -1.087 630.998 24.446 1.085 715.627</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="69">Fe Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="69">57 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">0.33457 0.01707 0.01666 0.01117 0.00018 -0.00002 0.00020 0.00002 -0.00010 0.00001 0.00027 -0.00001 -0.00035 0.00002 0.00009 -0.00001 0.00022 0.00002 -0.00012 0.00001 0.00027 -0.00000 -0.00035 0.00002 0.00031 -0.00001 0.00010 0.00000 -0.00001 0.00000 0.00010 0.00000 0.00029 -0.00001 0.00200 0.00504 0.00001 0.00001 0.00039 -0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00004 -0.00004 -0.00001 0.00002 0.00003 0.00209 0.00500 0.00001 0.00039 0.00001 0.01044 0.01062 -0.00010 0.15768 0.00093 0.14848 0.14844 0.00525 0.10042 0.00452 -0.00327 0.00443 -0.00330 0.09970 0.00515</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">9.70525 3.61209 3.52444 2.36272 0.04026 -0.01454 0.04550 0.01628 -0.02286 0.00887 0.06183 -0.00461 -0.07884 0.01899 0.01950 -0.00961 0.04915 0.01462 -0.02637 0.00898 0.06172 -0.00414 -0.07883 0.01980 0.07076 -0.01185 0.02275 0.00082 -0.00170 0.00295 0.02163 0.00024 0.06412 -0.01002 0.45073 1.13264 0.00505 0.00899 0.35198 -0.00594 -0.00432 0.01481 -0.00854 0.02737 -0.00911 -0.00874 -0.00846 0.01460 0.02824 0.47094 1.12377 0.00873 0.34710 0.01039 0.67433 0.68657 -0.00645 -19.11724 -0.11291 -18.00177 -17.99665 -0.63622 -12.17457 -0.54831 0.39594 -0.53675 0.39982 -12.08732 -0.62474</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">3.46307 1.28888 1.25761 0.84308 0.01437 -0.00519 0.01624 0.00581 -0.00816 0.00316 0.02206 -0.00164 -0.02813 0.00678 0.00696 -0.00343 0.01754 0.00522 -0.00941 0.00321 0.02202 -0.00148 -0.02813 0.00706 0.02525 -0.00423 0.00812 0.00029 -0.00061 0.00105 0.00772 0.00009 0.02288 -0.00358 0.16083 0.40415 0.00180 0.00321 0.12560 -0.00212 -0.00154 0.00529 -0.00305 0.00977 -0.00325 -0.00312 -0.00302 0.00521 0.01008 0.16804 0.40099 0.00312 0.12385 0.00371 0.24062 0.24499 -0.00230 -6.82151 -0.04029 -6.42348 -6.42165 -0.22702 -4.34419 -0.19565 0.14128 -0.19153 0.14266 -4.31306 -0.22292</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">3.23732 1.20486 1.17563 0.78812 0.01343 -0.00485 0.01518 0.00543 -0.00762 0.00296 0.02062 -0.00154 -0.02630 0.00633 0.00651 -0.00321 0.01639 0.00488 -0.00880 0.00300 0.02059 -0.00138 -0.02629 0.00660 0.02360 -0.00395 0.00759 0.00027 -0.00057 0.00098 0.00722 0.00008 0.02139 -0.00334 0.15035 0.37781 0.00168 0.00300 0.11741 -0.00198 -0.00144 0.00494 -0.00285 0.00913 -0.00304 -0.00291 -0.00282 0.00487 0.00942 0.15709 0.37485 0.00291 0.11578 0.00347 0.22493 0.22902 -0.00215 -6.37682 -0.03766 -6.00474 -6.00303 -0.21222 -4.06100 -0.18290 0.13207 -0.17904 0.13336 -4.03190 -0.20839</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="69">-0.026274 -0.163116 -0.156122 -0.000756 0.010501 0.016152 0.005023 0.004612 0.003221 0.001996 0.001665 0.000782 0.001943 -0.001059 0.010687 0.015722 0.005106 0.004628 0.003338 0.002059 0.001762 0.000858 0.002139 -0.000941 0.009378 0.004971 0.007100 0.004659 0.006590 0.004423 0.006888 0.004451 0.008975 0.004319 -0.018995 -0.010140 -0.006923 -0.006184 -0.003533 -0.007277 -0.003268 -0.002773 -0.002556 -0.002367 -0.007301 -0.003278 -0.002525 -0.002826 -0.002383 -0.018520 -0.010072 -0.006941 -0.003421 -0.006186 0.010171 0.010887 0.010508 0.522690 -0.021825 -0.163302 -0.166548 0.009441 -0.159812 -0.013291 -0.006303 -0.012964 -0.006304 -0.159598 0.009973</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="69">-0.022886 0.128069 0.138753 0.099786 -0.005256 -0.004329 -0.001643 -0.001947 -0.002518 -0.001239 -0.001543 -0.001563 -0.004544 -0.004020 -0.004875 -0.004206 -0.001558 -0.001931 -0.002465 -0.001206 -0.001390 -0.001479 -0.004153 -0.003627 -0.007712 -0.004519 -0.004539 -0.002293 -0.003689 -0.002416 -0.004154 -0.001936 -0.006624 -0.002592 0.044230 0.016887 0.012049 0.006223 0.008339 -0.002908 -0.000414 0.000870 0.000084 -0.001080 -0.001011 0.000478 0.000706 0.001771 -0.000489 0.041368 0.014569 0.010790 0.007495 0.004284 -0.005484 -0.004506 -0.014073 -0.387627 -0.021267 0.142070 0.230960 0.011299 0.094939 0.005204 -0.008714 0.009618 -0.007964 0.047891 0.013389</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="69">0.049160 0.035047 0.017369 -0.099030 -0.005245 -0.011823 -0.003380 -0.002666 -0.000703 -0.000757 -0.000122 0.000781 0.002601 0.005079 -0.005812 -0.011516 -0.003548 -0.002696 -0.000873 -0.000853 -0.000372 0.000620 0.002015 0.004567 -0.001666 -0.000452 -0.002560 -0.002367 -0.002900 -0.002008 -0.002734 -0.002515 -0.002351 -0.001727 -0.025235 -0.006746 -0.005126 -0.000039 -0.004806 0.010185 0.003682 0.001902 0.002472 0.003448 0.008311 0.002799 0.001818 0.001055 0.002872 -0.022848 -0.004497 -0.003849 -0.004074 0.001902 -0.004687 -0.006380 0.003565 -0.135063 0.043093 0.021232 -0.064412 -0.020740 0.064873 0.008087 0.015017 0.003346 0.014268 0.111706 -0.023363</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="69">0.006274 -0.175915 0.201440 -0.000826 -0.008821 -0.014082 -0.003246 -0.002448 -0.001913 -0.001095 -0.001033 -0.000917 -0.003152 -0.002034 0.009115 0.013759 0.003424 0.002445 0.002035 0.001168 0.001282 0.001077 0.003646 0.002511 0.004939 0.009485 0.002663 0.003104 -0.000265 -0.000146 -0.003309 -0.003442 -0.006295 -0.010422 -0.028034 -0.006005 0.000351 -0.004916 -0.005473 0.000488 0.000452 0.001106 -0.000351 0.000443 -0.000374 -0.000424 0.000464 -0.001077 -0.000504 0.028377 0.005914 -0.000196 0.005481 0.004579 -0.014658 0.015859 -0.001258 0.013592 0.000571 0.121940 -0.120255 -0.011189 -0.002290 -0.004757 0.000137 0.005970 -0.000693 0.000327 0.011246</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="69">0.115626 0.226733 0.212733 -0.003546 0.005648 0.001518 0.002604 0.000806 0.002708 0.001641 0.003831 0.002675 0.007113 0.006297 0.004730 0.000145 0.002289 0.000570 0.002560 0.001556 0.003779 0.002654 0.007011 0.006336 -0.012422 -0.012624 -0.005082 -0.002978 -0.003517 -0.001720 -0.004786 -0.002672 -0.011734 -0.011370 -0.001223 -0.002643 0.000097 -0.003522 -0.001017 -0.000062 -0.000704 -0.001232 0.000480 -0.000927 0.000182 -0.000542 0.000536 -0.000986 -0.000841 -0.004118 -0.003274 0.000049 -0.001587 -0.003972 0.015476 0.014552 -0.022532 0.396557 0.008114 -0.052225 -0.034958 -0.002314 -0.020343 0.009380 -0.004659 0.009306 -0.004600 -0.021336 -0.003538</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="69">0.003345 -0.090104 0.076804 -0.009570 -0.002754 -0.000289 -0.000925 -0.000295 -0.000853 -0.000504 -0.001300 -0.000944 -0.003438 -0.003382 0.002524 -0.000427 0.000788 0.000216 0.000910 0.000504 0.001358 0.001055 0.003806 0.003966 -0.004147 -0.008133 -0.001152 -0.001138 0.000077 0.000036 0.001398 0.001169 0.004820 0.008450 0.009998 0.011326 0.006544 0.009978 0.003376 -0.009515 -0.004667 -0.004457 -0.003718 -0.002889 0.010532 0.004949 0.003837 0.004484 0.003277 -0.016504 -0.013251 -0.007953 -0.004559 -0.010407 -0.009338 0.009219 0.001037 0.008863 0.002772 -0.460237 0.441833 -0.016106 0.254953 -0.024870 -0.003635 0.024363 0.005920 -0.253407 0.012771</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">0.8094 -0.0357 -0.5862 0.0049 0.9985 -0.054 0.5872 0.0409 0.8084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1103 -0.023 0.1333</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.909 -0.399 2.308</vector3>
                     <vector3 dictRef="g:coupling.g">-0.681 -0.142 0.824</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.637 -0.133 0.77</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8534 0.2335 -0.466 0.1755 0.7131 0.6788 -0.4908 0.661 -0.5676</matrix>
                     <vector3 dictRef="g:coupling.au">-0.335 -0.001 0.336</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.31 -0.125 42.435</vector3>
                     <vector3 dictRef="g:coupling.g">-15.097 -0.045 15.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.113 -0.042 14.155</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8473 -0.2869 -0.447 0.1701 -0.6507 0.74 0.5032 0.7031 0.5025</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3366 -0.0013 0.3378</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.5 -0.159 42.659</vector3>
                     <vector3 dictRef="g:coupling.g">-15.165 -0.057 15.222</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.177 -0.053 14.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0362 0.0481 0.9982 0.9993 0.0047 -0.0365 -0.0065 0.9988 -0.0478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0996 -6.0E-4 0.1002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.58 -0.08 12.659</vector3>
                     <vector3 dictRef="g:coupling.g">-4.489 -0.028 4.517</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.196 -0.027 4.223</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3854 0.9185 0.0887 -0.2922 0.0303 0.9559 0.8753 -0.3943 0.2801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0071 0.0163</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.238 -0.947 2.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.442 -0.338 0.78</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.413 -0.316 0.729</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">-0.2782 -0.4691 0.8382 0.3599 0.7582 0.5437 0.8906 -0.4529 0.0421</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0112 0.0234</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.491 -5.987 12.477</vector3>
                     <vector3 dictRef="g:coupling.g">-2.316 -2.136 4.452</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.165 -1.997 4.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.2737 6.0E-4 0.9618 0.3475 0.9325 0.0983 0.8968 -0.3612 0.2554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.003 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.553 -0.396 0.949</vector3>
                     <vector3 dictRef="g:coupling.g">-0.197 -0.141 0.339</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.132 0.317</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">0.1649 0.72 0.6741 -0.2866 -0.6189 0.7313 0.9437 -0.3138 0.1043</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.485 -1.457 2.943</vector3>
                     <vector3 dictRef="g:coupling.g">-0.53 -0.52 1.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.495 -0.486 0.982</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.2793 0.9599 0.0263 -0.4245 0.0988 0.9 0.8613 -0.2625 0.4351</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.416 -0.278 0.694</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.099 0.248</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.093 0.232</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">0.2915 0.9565 0.0039 -0.3903 0.1152 0.9135 0.8733 -0.2678 0.4069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.84 -0.812 1.652</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.29 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.28 -0.271 0.551</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">-0.558 0.2602 0.788 0.3461 0.936 -0.064 0.7542 -0.2371 0.6123</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0018 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.438 -0.246 0.684</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.088 0.244</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.082 0.228</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">-0.4256 0.634 0.6457 0.59 0.7354 -0.3331 0.6861 -0.2392 0.6871</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.019 -0.999 2.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.363 -0.356 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.34 -0.333 0.673</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.1416 0.9538 0.2652 0.7383 0.0767 -0.6701 0.6595 -0.2906 0.6933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0048 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.801 -0.65 1.451</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.232 0.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.217 0.484</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">-0.199 0.8874 0.4159 0.8372 0.3746 -0.3986 0.5095 -0.2689 0.8174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.005 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.748 -2.65 5.398</vector3>
                     <vector3 dictRef="g:coupling.g">-0.98 -0.946 1.926</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.916 -0.884 1.8</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">-0.3848 0.9115 -0.1451 -0.2749 0.0369 0.9608 0.8811 0.4095 0.2364</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0071 0.0162</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.224 -0.949 2.173</vector3>
                     <vector3 dictRef="g:coupling.g">-0.437 -0.338 0.775</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.408 -0.316 0.725</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">-0.2667 0.5257 0.8078 -0.3683 0.7189 -0.5895 0.8906 0.4547 -0.0019</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.0109 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.318 -5.818 12.136</vector3>
                     <vector3 dictRef="g:coupling.g">-2.255 -2.076 4.331</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.108 -1.941 4.048</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.2566 0.0459 0.9654 -0.3529 0.9255 -0.1378 0.8998 0.376 0.2213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.003 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.553 -0.4 0.953</vector3>
                     <vector3 dictRef="g:coupling.g">-0.197 -0.143 0.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.133 0.318</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">0.1748 -0.6921 0.7003 -0.2714 0.6498 0.71 0.9465 0.3142 0.0742</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.476 -1.449 2.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.527 -0.517 1.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.483 0.976</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">-0.2709 0.9593 -0.0799 -0.4142 -0.0412 0.9093 0.869 0.2794 0.4085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.418 -0.279 0.697</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.1 0.249</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.093 0.233</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">-0.2808 0.9577 -0.0621 -0.383 -0.0526 0.9223 0.88 0.2828 0.3816</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.844 -0.815 1.659</vector3>
                     <vector3 dictRef="g:coupling.g">-0.301 -0.291 0.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.272 0.553</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">-0.5519 -0.2048 0.8083 -0.3402 0.9403 0.0059 0.7613 0.2717 0.5887</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0018 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.442 -0.248 0.69</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.088 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.083 0.23</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">-0.4341 -0.5783 0.6908 -0.5737 0.7687 0.283 0.6946 0.2734 0.6654</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.03 -1.011 2.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.368 -0.361 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.344 -0.337 0.681</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">-0.1489 0.9375 -0.3145 0.7287 -0.111 -0.6758 0.6685 0.3298 0.6666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0049 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.806 -0.66 1.467</vector3>
                     <vector3 dictRef="g:coupling.g">-0.288 -0.236 0.523</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.269 -0.22 0.489</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.2069 0.8533 -0.4786 0.8298 -0.4122 -0.3763 0.5183 0.3193 0.7933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0051 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.797 -2.7 5.497</vector3>
                     <vector3 dictRef="g:coupling.g">-0.998 -0.963 1.961</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.933 -0.901 1.834</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">0.3294 0.5737 0.7499 -0.482 0.7851 -0.3889 0.8119 0.2333 -0.5352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0087 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.382 -1.166 2.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.493 -0.416 0.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.461 -0.389 0.85</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.2461 0.6 0.7612 0.6739 -0.6704 0.3106 0.6967 0.4365 -0.5693</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 -0.0103 0.0212</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.84 -5.487 11.327</vector3>
                     <vector3 dictRef="g:coupling.g">-2.084 -1.958 4.042</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.948 -1.83 3.778</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">-0.1732 0.9801 0.0971 0.3982 -0.0205 0.9171 0.9008 0.1975 -0.3867</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.688 -0.636 1.324</vector3>
                     <vector3 dictRef="g:coupling.g">-0.245 -0.227 0.472</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.229 -0.212 0.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.3279 0.9409 0.085 0.3336 0.0312 0.9422 0.8838 0.3373 -0.3241</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0035 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.855 -1.846 3.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.662 -0.659 1.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.619 -0.616 1.234</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">0.314 0.0266 0.949 0.0146 0.9994 -0.0328 0.9493 -0.0241 -0.3134</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0037 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.545 -0.496 1.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.177 0.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.165 0.347</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.2436 0.0297 0.9694 0.0129 0.9993 -0.0338 0.9698 -0.0207 -0.243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0024 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.301 -1.29 2.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.464 -0.46 0.925</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.434 -0.43 0.865</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">0.2001 0.9654 -0.167 0.3988 0.0754 0.9139 0.895 -0.2495 -0.3699</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.682 -0.632 1.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.243 -0.225 0.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.227 -0.211 0.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.3531 0.9239 -0.1477 0.3308 0.0244 0.9434 0.8752 -0.3819 -0.297</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0034 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.835 -1.826 3.66</vector3>
                     <vector3 dictRef="g:coupling.g">-0.655 -0.652 1.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.612 -0.609 1.221</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">0.3167 -0.518 0.7946 0.5022 0.8023 0.3228 0.8047 -0.2968 -0.5142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.0086 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.365 -1.157 2.522</vector3>
                     <vector3 dictRef="g:coupling.g">-0.487 -0.413 0.9</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.455 -0.386 0.841</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.2531 -0.5231 0.8138 0.6841 0.6916 0.2318 0.6841 -0.498 -0.5329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0101 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.707 -5.373 11.079</vector3>
                     <vector3 dictRef="g:coupling.g">-2.036 -1.917 3.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.904 -1.792 3.696</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">0.8067 0.3631 -0.4662 0.4767 0.0663 0.8766 -0.3492 0.9294 0.1196</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0309 -0.0251 0.056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.147 -3.374 7.521</vector3>
                     <vector3 dictRef="g:coupling.g">-1.48 -1.204 2.684</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.383 -1.125 2.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.8019 -0.0671 0.5937 -0.5646 -0.4102 0.7162 -0.1956 0.9095 0.3668</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0112 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.556 -1.496 3.052</vector3>
                     <vector3 dictRef="g:coupling.g">-0.555 -0.534 1.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.519 -0.499 1.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.0498 -0.3203 0.946 0.9986 -3.0E-4 -0.0527 0.0172 0.9473 0.3198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0069 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.914 -3.697 7.611</vector3>
                     <vector3 dictRef="g:coupling.g">-1.397 -1.319 2.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.306 -1.233 2.539</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">0.9547 0.2921 0.0571 0.1219 -0.5587 0.8204 -0.2715 0.7763 0.5689</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0074 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.214 -3.925 8.14</vector3>
                     <vector3 dictRef="g:coupling.g">-1.504 -1.401 2.904</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.406 -1.309 2.715</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">0.6633 0.4042 -0.6299 0.6604 0.0799 0.7467 -0.3521 0.9112 0.2139</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0053 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.149 -2.851 6.001</vector3>
                     <vector3 dictRef="g:coupling.g">-1.124 -1.017 2.141</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.05 -0.951 2.002</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">-0.4385 0.7979 0.4136 0.8987 0.3828 0.2141 -0.0125 -0.4655 0.8849</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0071 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.088 -0.951 2.039</vector3>
                     <vector3 dictRef="g:coupling.g">-0.388 -0.339 0.727</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.363 -0.317 0.68</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">0.0477 0.8341 0.5495 0.9954 -0.0853 0.0431 -0.0828 -0.5449 0.8344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.465 -0.448 0.912</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.16 0.326</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.149 0.304</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.2728 0.7508 0.6015 0.9447 0.0909 0.315 -0.1819 -0.6542 0.7341</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.655 -1.642 3.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.591 -0.586 1.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.552 -0.548 1.1</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">0.0422 0.8092 0.586 0.9962 0.0106 -0.0864 0.0762 -0.5875 0.8057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.402 -1.388 2.79</vector3>
                     <vector3 dictRef="g:coupling.g">-0.5 -0.495 0.995</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.468 -0.463 0.931</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">0.9552 0.1792 0.2355 -0.2616 0.8832 0.3892 -0.1382 -0.4334 0.8906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.341 -1.326 2.666</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.473 0.951</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.442 0.889</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">0.4658 0.7422 -0.4819 0.8849 -0.3892 0.2558 -0.0023 0.5456 0.838</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0071 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.085 -0.951 2.035</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.339 0.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.317 0.679</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">-0.0369 0.7816 -0.6227 0.997 0.0714 0.0305 -0.0683 0.6197 0.7819</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.462 -0.446 0.908</vector3>
                     <vector3 dictRef="g:coupling.g">-0.165 -0.159 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.149 0.303</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.0046 0.7564 -0.6541 0.9958 -0.0563 -0.0721 0.0914 0.6517 0.7529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.395 -1.382 2.777</vector3>
                     <vector3 dictRef="g:coupling.g">-0.498 -0.493 0.991</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.465 -0.461 0.926</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">0.252 0.686 -0.6826 0.9543 -0.0591 0.2929 -0.1606 0.7252 0.6695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.647 -1.634 3.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.588 -0.583 1.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.549 -0.545 1.094</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">0.9405 -0.2047 0.2712 0.3133 0.8313 -0.4591 -0.1315 0.5168 0.846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.342 -1.328 2.67</vector3>
                     <vector3 dictRef="g:coupling.g">-0.479 -0.474 0.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.448 -0.443 0.891</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">0.7996 -0.4132 -0.4358 0.483 0.0112 0.8756 0.357 0.9106 -0.2085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0309 -0.0253 0.0563</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.152 -3.399 7.551</vector3>
                     <vector3 dictRef="g:coupling.g">-1.482 -1.213 2.694</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.385 -1.134 2.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">0.8139 0.1054 0.5714 -0.545 0.4797 0.6877 0.2016 0.8711 -0.4479</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0111 0.0228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.557 -1.496 3.053</vector3>
                     <vector3 dictRef="g:coupling.g">-0.556 -0.534 1.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.519 -0.499 1.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.0846 0.401 0.9122 0.9964 -0.0254 -0.0812 -0.0094 0.9157 -0.4017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0069 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.917 -3.703 7.619</vector3>
                     <vector3 dictRef="g:coupling.g">-1.398 -1.321 2.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.306 -1.235 2.542</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">0.6452 -0.4687 -0.6034 0.6732 -0.0249 0.7391 0.3614 0.883 -0.2995</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0054 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.158 -2.863 6.021</vector3>
                     <vector3 dictRef="g:coupling.g">-1.127 -1.022 2.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.053 -0.955 2.008</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">0.9513 -0.3013 0.0655 0.1457 0.6265 0.7657 0.2718 0.7188 -0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0074 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.221 -3.932 8.153</vector3>
                     <vector3 dictRef="g:coupling.g">-1.506 -1.403 2.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.408 -1.312 2.719</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">-0.2858 0.4258 0.8585 0.5913 0.7833 -0.1917 0.7541 -0.4528 0.4757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0145 -0.0143 0.0287</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.558 -0.55 1.108</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 -0.196 0.395</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 -0.184 0.37</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.2233 -0.438 0.8708 -0.6076 0.7611 0.227 0.7622 0.4784 0.4361</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 -0.0144 0.0292</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.569 -0.556 1.125</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">56</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">0.6515 0.0199 0.7584 0.0152 0.9991 -0.0392 0.7585 -0.037 -0.6506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0158 -0.0141 0.0299</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.608 -0.545 1.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 -0.194 0.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.182 0.385</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.0011 0.9993 -0.0367 -0.4255 0.0337 0.9044 0.905 0.0146 0.4252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3879 -0.3213 0.7092</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.071 23.249 -51.32</vector3>
                     <vector3 dictRef="g:coupling.g">10.016 8.296 -18.312</vector3>
                     <vector3 dictRef="g:coupling.ten">9.363 7.755 -17.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9816 -0.1528 -0.1143 0.1466 0.9873 -0.0609 0.1222 0.043 0.9916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0229 -0.0214 0.0442</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.654 1.545 -3.199</vector3>
                     <vector3 dictRef="g:coupling.g">0.59 0.551 -1.142</vector3>
                     <vector3 dictRef="g:coupling.ten">0.552 0.515 -1.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.192 0.6664 0.7204 0.9665 9.0E-4 0.2567 0.1704 0.7456 -0.6443</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3906 -0.1771 0.5676</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.263 12.812 -41.074</vector3>
                     <vector3 dictRef="g:coupling.g">10.085 4.572 -14.656</vector3>
                     <vector3 dictRef="g:coupling.ten">9.427 4.274 -13.701</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.196 -0.5928 0.7811 0.9676 0.0122 0.2521 -0.159 0.8052 0.5712</matrix>
                     <vector3 dictRef="g:coupling.au">-0.391 -0.1772 0.5681</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.29 12.82 -41.11</vector3>
                     <vector3 dictRef="g:coupling.g">10.095 4.575 -14.669</vector3>
                     <vector3 dictRef="g:coupling.ten">9.437 4.276 -13.713</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1753 0.4105 0.8948 0.8128 0.4525 -0.3668 -0.5555 0.7916 -0.2544</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0286 0.0043 0.0243</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.068 -0.308 -1.76</vector3>
                     <vector3 dictRef="g:coupling.g">0.738 -0.11 -0.628</vector3>
                     <vector3 dictRef="g:coupling.ten">0.69 -0.103 -0.587</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5008 -0.5827 0.64 0.865 0.3639 -0.3456 -0.0315 0.7267 0.6862</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1831 -0.1526 0.3358</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.252 11.046 -24.298</vector3>
                     <vector3 dictRef="g:coupling.g">4.729 3.941 -8.67</vector3>
                     <vector3 dictRef="g:coupling.ten">4.42 3.684 -8.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5214 0.5463 0.6555 0.8269 0.513 0.2303 0.2105 -0.6621 0.7192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0201 -0.0136 0.0337</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.454 0.986 -2.441</vector3>
                     <vector3 dictRef="g:coupling.g">0.519 0.352 -0.871</vector3>
                     <vector3 dictRef="g:coupling.ten">0.485 0.329 -0.814</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2405 0.9523 0.1877 0.95 -0.2706 0.1556 -0.199 -0.1409 0.9698</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0071 0.0165</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.68 0.514 -1.194</vector3>
                     <vector3 dictRef="g:coupling.g">0.243 0.183 -0.426</vector3>
                     <vector3 dictRef="g:coupling.ten">0.227 0.172 -0.398</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5303 -0.4722 0.7041 0.8177 -0.5042 0.2777 0.2239 0.723 0.6535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 -0.0135 0.0335</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.447 0.976 -2.423</vector3>
                     <vector3 dictRef="g:coupling.g">0.516 0.348 -0.865</vector3>
                     <vector3 dictRef="g:coupling.ten">0.483 0.325 -0.808</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1831 0.9451 -0.2706 0.963 0.2277 0.1439 -0.1976 0.2342 0.9519</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0072 0.0167</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.689 0.518 -1.207</vector3>
                     <vector3 dictRef="g:coupling.g">0.246 0.185 -0.431</vector3>
                     <vector3 dictRef="g:coupling.ten">0.23 0.173 -0.403</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5059 0.6363 0.5823 0.862 -0.3986 -0.3133 -0.0327 -0.6604 0.7502</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1837 -0.152 0.3357</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.296 10.998 -24.294</vector3>
                     <vector3 dictRef="g:coupling.g">4.744 3.924 -8.669</vector3>
                     <vector3 dictRef="g:coupling.ten">4.435 3.669 -8.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cluster/software/Gaussian/g16_C.01/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT267842.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Dec  2 01:47:31 2021</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">-1.70655675e+00 -3.81908182e-03 -6.28510525e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.84842716e+02 -1.42101169e+00 4.30852029e+02 1.29011662e+01 -1.25962051e+00 4.32770758e+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">-12.8074 -7.0620 -0.0035 0.0013 0.0033 2.2407 31.4629 33.2467 33.7466</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="201">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        z3="-1.06078596"/>
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                        z3="-2.61076262"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a15 a16" order="S"/>
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                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
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                  <bond atomRefs2="a23 a24" order="S"/>
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                  <bond atomRefs2="a25 a26" order="S"/>
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                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">742.9036000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.3Co.Fe.4O/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;/q3*-1;4*-2;3*+3;+2;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,69;2;3;4;1;58;59;60;61/E:3*(2,3)(4,5);4*(3,4);;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;/rA:69FeCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO/rB:s1;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Stability</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">utpssh/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">symmetry=none</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(maxcycle=128,xqc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(cpcm,solvent=cyclohexane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">iop(3/175=1219000,3/176=1223000)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">stable=opt</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="6">
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="0.560533"
                        y3="0.06908"
                        z3="1.757191">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a2"
                        x3="-0.772083"
                        y3="1.395632"
                        z3="-0.136507">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a3"
                        x3="-0.795472"
                        y3="-1.405136"
                        z3="-0.002537">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a4"
                        x3="1.290899"
                        y3="-0.069789"
                        z3="-1.060786">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.555599"
                        y3="1.748863"
                        z3="0.369614">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.169611"
                        y3="1.690819"
                        z3="1.38742">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.905296"
                        y3="1.936216"
                        z3="0.076566">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c1-31-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=25GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=feco3o4_noo_6_cychex.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,solv</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=3,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2101,72=17,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=6,53=17/2,8</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">8/6=1,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/8=-3,42=1,46=1/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,17=40,38=6,53=17/8(-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">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">56 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="69">55.9349393 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="69">25.2200000 25.3800000 25.3800000 25.3800000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /cluster/software/Gaussian/g16_C.01/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <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:integer" dictRef="cc:natoms">69</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">69</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">69</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">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  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=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0914583307</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">CycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.016500</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.035188</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">0.1054815 0.0740922 0.0682502</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= 62481 NPrTT= 251013 LenC2= 52264 LenP2D= 130202.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 791 RedAO= T EigKep= 4.24D-04 NBF= 791</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 791 1.00D-06 EigRej= -1.00D+00 NBFU= 791</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= 814 808 808 808 814 MxSgAt= 69 MxSgA2= 69.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="192">-32.72690 -32.71756 -29.98361 -28.35483 -28.35478 -28.35445 -28.35436 -28.35376 -28.35370 -28.34665 -28.34451 -28.34347 -25.82483 -25.82155 -25.82081 -19.04812 -19.04789 -19.04663 -19.04637 -19.04471 -19.04442 -19.04435 -19.04422 -19.03377 -19.02746 -19.01689 -19.01673 -14.30204 -14.30194 -14.29751 -10.23397 -10.23358 -10.22888 -10.22879 -10.17660 -10.17657 -10.17654 -10.17642 -10.17226 -10.17223 -10.16019 -10.16013 -10.15590 -10.15055 -10.15051 -10.15048 -10.15043 -10.14632 -10.14631 -10.12143 -10.12132 -10.12082 -10.12072 -3.68127 -3.68117 -3.67264 -3.54898 -2.36411 -2.36338 -2.36208 -2.36154 -2.36030 -2.36007 -2.35608 -2.35290 -2.35106 -2.32913 -2.32181 -2.31884 -1.02316 -1.02218 -1.02020 -1.01884 -0.94256 -0.93958 -0.93747 -0.93645 -0.93542 -0.93397 -0.93268 -0.88073 -0.85341 -0.84289 -0.83558 -0.79132 -0.78970 -0.78610 -0.75220 -0.74932 -0.74626 -0.69859 -0.69846 -0.69676 -0.69650 -0.62706 -0.62504 -0.62150 -0.61835 -0.61615 -0.61275 -0.53203 -0.53103 -0.52643 -0.51652 -0.51451 -0.51146 -0.50744 -0.48055 -0.47901 -0.47545 -0.47019 -0.46689 -0.46279 -0.46029 -0.45946 -0.45643 -0.45269 -0.43893 -0.43758 -0.43676 -0.43390 -0.43317 -0.43188 -0.42900 -0.42775 -0.42620 -0.42404 -0.42312 -0.41820 -0.41562 -0.41427 -0.41311 -0.40413 -0.39395 -0.39262 -0.38390 -0.38148 -0.37976 -0.37943 -0.37726 -0.37439 -0.37373 -0.36970 -0.36473 -0.36311 -0.36292 -0.35818 -0.35550 -0.35193 -0.35127 -0.34798 -0.34261 -0.33249 -0.33097 -0.32868 -0.32661 -0.32056 -0.31606 -0.31176 -0.30507 -0.30077 -0.29863 -0.29748 -0.29481 -0.29198 -0.29144 -0.28329 -0.28088 -0.27845 -0.27606 -0.27192 -0.27063 -0.26741 -0.26324 -0.26269 -0.25836 -0.25768 -0.25425 -0.25312 -0.23696 -0.23010 -0.22565 -0.22521 -0.21029 -0.20806 -0.20224 -0.19670 -0.19483 -0.19390 -0.18559 -0.18467 -0.17257</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="594">-0.06951 -0.05698 -0.05381 -0.05103 -0.04990 -0.04577 -0.04501 -0.04179 -0.03496 -0.03317 -0.03155 -0.02721 0.01046 0.01350 0.01611 0.02000 0.03565 0.05079 0.05942 0.06160 0.07366 0.07383 0.08129 0.08564 0.09361 0.09777 0.10776 0.11098 0.11218 0.11455 0.11662 0.11758 0.12539 0.13185 0.13316 0.13670 0.13766 0.13981 0.14170 0.14528 0.14602 0.15103 0.15244 0.15378 0.15509 0.16460 0.16673 0.17413 0.17562 0.18063 0.18567 0.21498 0.21939 0.22181 0.23313 0.23352 0.24072 0.24237 0.25232 0.25536 0.25808 0.26688 0.26767 0.27218 0.28099 0.28145 0.28457 0.28920 0.29056 0.29260 0.29560 0.31146 0.31343 0.32660 0.33221 0.33329 0.34225 0.34265 0.34355 0.34923 0.35843 0.36861 0.37545 0.38510 0.39235 0.39997 0.40604 0.40855 0.41402 0.41574 0.41793 0.42140 0.43303 0.43454 0.43639 0.44583 0.44846 0.45265 0.45588 0.46099 0.46711 0.46809 0.46937 0.47232 0.47290 0.48095 0.48434 0.48663 0.49159 0.49621 0.49645 0.50015 0.50212 0.50448 0.51262 0.51794 0.52057 0.52331 0.52631 0.52777 0.53381 0.53528 0.53721 0.53943 0.54057 0.54418 0.54764 0.55099 0.55495 0.55541 0.56179 0.56658 0.56979 0.57091 0.57771 0.57836 0.58321 0.58439 0.58911 0.59045 0.59535 0.59828 0.60844 0.61073 0.61689 0.62100 0.62399 0.62677 0.63239 0.63348 0.63615 0.64200 0.64623 0.65138 0.65402 0.66204 0.66344 0.66505 0.66827 0.66863 0.67180 0.67284 0.67504 0.67806 0.67832 0.68059 0.68395 0.68491 0.68675 0.68973 0.69171 0.69216 0.69440 0.69487 0.70166 0.70559 0.70757 0.71397 0.71943 0.72276 0.72805 0.73938 0.74309 0.74460 0.74551 0.75072 0.76462 0.77322 0.77779 0.78456 0.79415 0.80566 0.81540 0.81677 0.81848 0.82821 0.82974 0.83085 0.85170 0.87725 0.87974 0.88604 0.90009 0.90773 0.91471 0.91622 0.93498 0.95012 0.95574 0.97299 0.97564 0.98952 0.99501 1.00037 1.01392 1.01508 1.02865 1.03683 1.04229 1.06558 1.07283 1.07577 1.08137 1.08231 1.08973 1.09572 1.10254 1.10597 1.11759 1.12147 1.13380 1.13476 1.14623 1.15002 1.15268 1.15392 1.15697 1.17143 1.17338 1.17946 1.18271 1.19487 1.19991 1.20527 1.20741 1.20949 1.21140 1.22471 1.22493 1.23061 1.23754 1.23882 1.23975 1.24113 1.25620 1.25693 1.25942 1.26347 1.26585 1.27425 1.28072 1.28675 1.29279 1.30210 1.30533 1.30692 1.31735 1.32234 1.33890 1.33938 1.34681 1.35073 1.35120 1.35965 1.36798 1.37448 1.38211 1.38699 1.39240 1.39781 1.40345 1.40801 1.41004 1.41882 1.42839 1.43365 1.44630 1.44908 1.45829 1.46006 1.46988 1.47724 1.48468 1.48639 1.49777 1.50085 1.50478 1.50749 1.52209 1.53150 1.53251 1.54127 1.54401 1.54717 1.55625 1.56110 1.56972 1.57941 1.59192 1.59386 1.60065 1.60978 1.61013 1.62029 1.63130 1.64830 1.65421 1.65696 1.66534 1.67782 1.68134 1.68312 1.68405 1.69317 1.70088 1.70949 1.71441 1.72319 1.72373 1.73058 1.74016 1.74208 1.74362 1.74724 1.74898 1.75341 1.75755 1.75800 1.75848 1.76142 1.76259 1.76671 1.76841 1.77186 1.77201 1.78055 1.78228 1.78741 1.79235 1.80380 1.81122 1.81237 1.81424 1.81500 1.81936 1.82110 1.82293 1.82465 1.83252 1.84052 1.84493 1.85170 1.85306 1.85410 1.86277 1.90937 1.91037 1.91559 1.91945 1.92127 1.92839 1.93267 1.94139 1.94337 1.94555 1.96039 1.96278 1.97136 1.97464 1.97624 1.97959 1.98479 1.98521 1.99098 1.99953 2.00434 2.01353 2.01982 2.02154 2.03350 2.04001 2.04323 2.05746 2.05896 2.06116 2.06921 2.07073 2.08381 2.09256 2.09959 2.10292 2.11107 2.12082 2.12693 2.12973 2.13108 2.13225 2.14938 2.15655 2.16308 2.18497 2.19378 2.20286 2.20823 2.21286 2.21592 2.21684 2.23430 2.24421 2.24680 2.28566 2.28685 2.29219 2.29636 2.30792 2.31390 2.32764 2.33824 2.34096 2.34227 2.34896 2.38945 2.39439 2.39837 2.39954 2.40613 2.40667 2.40727 2.41594 2.42820 2.43099 2.43405 2.44225 2.46210 2.47246 2.47290 2.47954 2.48038 2.49660 2.49697 2.49957 2.50600 2.53531 2.54410 2.55942 2.59293 2.59675 2.60037 2.60195 2.60626 2.63585 2.63720 2.64264 2.64633 2.64790 2.65886 2.66001 2.67003 2.67266 2.69618 2.70572 2.70629 2.71580 2.71714 2.72163 2.72591 2.72656 2.72968 2.73274 2.74074 2.74757 2.75002 2.75280 2.75734 2.76831 2.77585 2.78185 2.78540 2.78843 2.78956 2.79173 2.82432 2.82565 2.83751 2.84208 2.86132 2.86282 2.86530 2.87177 2.87939 2.88633 2.88946 2.89203 2.90746 2.91348 2.92040 2.92078 2.92675 2.92984 2.93105 2.94636 2.95732 2.95752 2.96622 2.97898 2.98387 2.98715 2.98780 2.99240 2.99519 3.00209 3.01045 3.01228 3.02396 3.02554 3.03166 3.05496 3.06422 3.08640 3.09378 3.11231 3.11785 3.12830 3.13568 3.14443 3.14804 3.15633 3.16034 3.18294 3.20733 3.20959 3.21964 3.22598 3.25900 3.28351 3.31753 3.31781 3.32096 3.33137 3.35142 3.36281 3.38184 3.38674 3.40750 3.42472 3.59685 3.60513 3.61826 3.63337 3.66365 3.66770 3.67912 3.68115 3.68544 3.69017 3.69724 3.96154 3.97631 3.98589 3.99446 4.08386 4.09180 4.10266 4.85061 4.85150 4.85588 4.85769 4.85959 4.86222 4.86585 4.86795 4.86983 4.87001 4.87675 4.87941 4.95015 4.95437 4.95843 4.96012 4.97052 4.98418 4.99681 5.01969 5.03266</array>
                  <array dataType="xsd:double" dictRef="g:betaocc" size="192">-277.32440 -277.32434 -277.31446 -255.91017 -32.72688 -32.72682 -32.71735 -29.90767 -28.35525 -28.35520 -28.35412 -28.35406 -28.35350 -28.35340 -28.34640 -28.34393 -28.34376 -25.76077 -25.75777 -25.75774 -19.04789 -19.04766 -19.04648 -19.04623 -19.04446 -19.04439 -19.04213 -19.04164 -19.02726 -19.02424 -19.00992 -19.00977 -14.30189 -14.30179 -14.29751 -10.23392 -10.23353 -10.22887 -10.22879 -10.17660 -10.17658 -10.17654 -10.17643 -10.17225 -10.17223 -10.16020 -10.16014 -10.15590 -10.15054 -10.15049 -10.15046 -10.15041 -10.14632 -10.14631 -10.12132 -10.12122 -10.12082 -10.12072 -3.68130 -3.68120 -3.67222 -3.35349 -2.36339 -2.36318 -2.36192 -2.36133 -2.36120 -2.36080 -2.35526 -2.35219 -2.35136 -2.12652 -2.11856 -2.11839 -1.02148 -1.02031 -1.01963 -1.01855 -0.94211 -0.93894 -0.93733 -0.93399 -0.93393 -0.93304 -0.93260 -0.87018 -0.83600 -0.83419 -0.81985 -0.79122 -0.78963 -0.78604 -0.75214 -0.74931 -0.74621 -0.69794 -0.69781 -0.69671 -0.69646 -0.62698 -0.62500 -0.62145 -0.61831 -0.61611 -0.61274 -0.53169 -0.53067 -0.52625 -0.51421 -0.51200 -0.51063 -0.50611 -0.48037 -0.47884 -0.47524 -0.46786 -0.46263 -0.46159 -0.45812 -0.45799 -0.45576 -0.45077 -0.43588 -0.43487 -0.43465 -0.43231 -0.43140 -0.42979 -0.42817 -0.42642 -0.42414 -0.42348 -0.42277 -0.41809 -0.41381 -0.41372 -0.41225 -0.40300 -0.39377 -0.37724 -0.37566 -0.37556 -0.37420 -0.36599 -0.36407 -0.36381 -0.36303 -0.35958 -0.35817 -0.35608 -0.35293 -0.34804 -0.34248 -0.33839 -0.33799 -0.33545 -0.32636 -0.31924 -0.31202 -0.30431 -0.30107 -0.29857 -0.29820 -0.29744 -0.29389 -0.29153 -0.28672 -0.28505 -0.28313 -0.28238 -0.27943 -0.27463 -0.27382 -0.26774 -0.26595 -0.26552 -0.26023 -0.25978 -0.25570 -0.25439 -0.25244 -0.23252 -0.23010 -0.21671 -0.20710 -0.20152 -0.19925 -0.19730 -0.19314 -0.19296 -0.18935 -0.18409</array>
                  <array dataType="xsd:double" dictRef="g:betavirt" size="599">-0.08939 -0.08768 -0.08241 -0.06950 -0.06341 -0.05638 -0.05227 -0.05119 -0.04728 -0.04531 -0.04046 -0.03991 -0.03896 -0.03090 -0.03041 -0.02706 -0.02503 0.01345 0.01544 0.01750 0.02067 0.04241 0.05318 0.05968 0.06196 0.07377 0.07404 0.08586 0.08620 0.09425 0.09808 0.10779 0.11113 0.11233 0.11458 0.11667 0.11925 0.12866 0.13313 0.13443 0.13689 0.13805 0.14110 0.14199 0.14541 0.14630 0.15145 0.15275 0.15466 0.15545 0.16506 0.16690 0.17426 0.18067 0.18599 0.20001 0.21682 0.21975 0.22266 0.23384 0.24089 0.24120 0.24406 0.25429 0.25856 0.26702 0.26778 0.26911 0.27355 0.28180 0.28461 0.28477 0.28958 0.29064 0.29749 0.30001 0.31234 0.32107 0.33051 0.33295 0.33723 0.34384 0.34479 0.35039 0.35290 0.35928 0.37054 0.37838 0.38538 0.39310 0.40171 0.40671 0.41031 0.41685 0.41817 0.41905 0.42248 0.43500 0.43635 0.43746 0.44654 0.44858 0.45330 0.45705 0.46284 0.46870 0.47019 0.47169 0.47415 0.47437 0.48124 0.48479 0.48746 0.49181 0.49827 0.49868 0.50252 0.50432 0.51077 0.51733 0.52121 0.52309 0.52455 0.52822 0.53291 0.53569 0.53750 0.53813 0.54077 0.54152 0.54516 0.54854 0.55150 0.55568 0.55675 0.56253 0.56773 0.57282 0.57409 0.57866 0.57933 0.58461 0.58475 0.59020 0.59116 0.59671 0.59900 0.60920 0.61184 0.61736 0.62146 0.62487 0.62715 0.63312 0.63399 0.63690 0.64213 0.64934 0.65252 0.65435 0.66219 0.66556 0.66619 0.66885 0.66955 0.67210 0.67418 0.67516 0.67877 0.67961 0.68163 0.68420 0.68599 0.68949 0.69042 0.69191 0.69296 0.69491 0.69628 0.70220 0.70589 0.70908 0.71442 0.72244 0.72350 0.72843 0.74100 0.74370 0.74498 0.74672 0.75108 0.76821 0.77363 0.77845 0.78557 0.79431 0.80672 0.81720 0.81790 0.81875 0.82934 0.83046 0.83184 0.85396 0.87907 0.88335 0.88892 0.90048 0.90843 0.92280 0.93331 0.94276 0.95103 0.96379 0.97887 0.98026 0.99229 0.99824 1.00826 1.01619 1.02392 1.03146 1.04499 1.05116 1.06697 1.07796 1.07960 1.08534 1.08687 1.09577 1.09829 1.10600 1.10691 1.11906 1.12865 1.13712 1.13979 1.14801 1.15090 1.15651 1.16012 1.16779 1.17475 1.18172 1.18212 1.18974 1.20077 1.20192 1.20903 1.21159 1.21397 1.21630 1.22807 1.22930 1.23099 1.23830 1.23975 1.25002 1.25215 1.25701 1.26150 1.26640 1.26727 1.27108 1.28122 1.28340 1.28724 1.29825 1.30464 1.30631 1.31236 1.32347 1.33806 1.34175 1.34335 1.34941 1.35398 1.35440 1.36013 1.37199 1.37888 1.38668 1.39150 1.39325 1.39919 1.40784 1.41229 1.41455 1.42234 1.43141 1.43873 1.44800 1.45229 1.46514 1.46775 1.47270 1.48544 1.48735 1.49168 1.50108 1.50338 1.50770 1.51002 1.52642 1.53446 1.53539 1.54421 1.54579 1.55040 1.55810 1.56181 1.57392 1.58884 1.59427 1.59450 1.60163 1.61037 1.61497 1.62301 1.63360 1.65140 1.65488 1.65879 1.66624 1.67969 1.68185 1.68440 1.68499 1.69423 1.70243 1.71120 1.71459 1.72394 1.72503 1.73327 1.74186 1.74339 1.74420 1.74776 1.74957 1.75384 1.75800 1.75899 1.75961 1.76184 1.76277 1.76834 1.77156 1.77219 1.77268 1.78088 1.78267 1.78762 1.79516 1.80577 1.81213 1.81312 1.81450 1.81517 1.82053 1.82196 1.82407 1.82617 1.83302 1.84204 1.84593 1.85282 1.85444 1.85702 1.86363 1.91003 1.91134 1.91638 1.92076 1.92280 1.93029 1.93359 1.94358 1.94370 1.94685 1.96272 1.96341 1.97290 1.97633 1.97671 1.98029 1.98551 1.98677 1.99111 1.99972 2.00555 2.01435 2.02047 2.02311 2.03401 2.04031 2.04374 2.05920 2.05997 2.06206 2.07022 2.07188 2.08485 2.09334 2.10098 2.10371 2.11135 2.12143 2.12706 2.13047 2.13200 2.13362 2.15008 2.15727 2.16462 2.18815 2.19522 2.20548 2.20844 2.21348 2.21678 2.21774 2.23537 2.24494 2.24794 2.28601 2.28694 2.29232 2.29833 2.30993 2.31563 2.32880 2.33826 2.34099 2.34230 2.35032 2.38952 2.39442 2.39919 2.40053 2.40625 2.40691 2.40746 2.41624 2.42836 2.43158 2.43453 2.44263 2.46245 2.47305 2.47353 2.47966 2.48053 2.49773 2.49791 2.50028 2.50697 2.53707 2.54707 2.56055 2.59364 2.59712 2.60058 2.60300 2.60686 2.63969 2.64310 2.64601 2.65076 2.65126 2.66453 2.66542 2.67293 2.67735 2.69685 2.70980 2.71010 2.71740 2.71745 2.72266 2.72729 2.72871 2.73004 2.73344 2.74171 2.75064 2.75298 2.75360 2.75847 2.76902 2.78080 2.78279 2.78560 2.78896 2.79723 2.79804 2.82998 2.83149 2.84439 2.84466 2.86241 2.86798 2.87360 2.87630 2.88214 2.88769 2.88971 2.89556 2.91113 2.92023 2.92375 2.92440 2.92837 2.93801 2.93835 2.95547 2.95866 2.96341 2.97169 2.98257 2.98664 2.98864 2.98897 2.99484 2.99843 3.00377 3.01275 3.01399 3.02506 3.02711 3.03911 3.06440 3.07234 3.09035 3.09599 3.11388 3.12304 3.13320 3.13684 3.14482 3.15091 3.15669 3.16044 3.18640 3.20919 3.21138 3.22010 3.22681 3.27040 3.29386 3.31804 3.32034 3.32111 3.33299 3.35371 3.36799 3.38424 3.38843 3.41117 3.42802 3.59853 3.60784 3.61918 3.63432 3.66532 3.67050 3.68019 3.68133 3.68595 3.69041 3.69749 4.13534 4.13937 4.14631 4.15323 4.23151 4.23612 4.24849 4.85183 4.85283 4.85671 4.85797 4.86061 4.86315 4.86530 4.86739 4.86909 4.86986 4.87722 4.88105 4.94886 4.95298 4.95844 4.95971 4.97045 4.98450 4.99597 5.01911 5.03306</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3376 -0.0097 -1.5975</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6225</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-184.5899 -260.7534 -258.6560</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3320 10.2500 -0.3052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">50.0766 -26.0870 -23.9896 -0.3320 10.2500 -0.3052</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">186.4996 8.6413 131.5153 131.3755 3.0210 17.0903 16.4422 2.9820 56.1003 -3.2608</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9523.1443 -6732.8954 -5245.3488 21.5245 189.5198 17.3731 71.3338 24.1514 5.4791 -2957.6220 -2827.9663 -1770.4860 0.4323 -74.6675 18.7413</array>
                  </list>
               </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">-7370.40657139099</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7370.40657139081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7370.40657139105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000235</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">-7370.40657139</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">8.7663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.340678142841e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.716428964127e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.260918755214e+04</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">NGot=  3355443200 LenX=  3353958811 LenY=  3353237161</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</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">8.7663</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="69">Fe Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="69">57 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">0.33457 0.01707 0.01666 0.01117 0.00018 -0.00002 0.00020 0.00002 -0.00010 0.00001 0.00027 -0.00001 -0.00035 0.00002 0.00009 -0.00001 0.00022 0.00002 -0.00012 0.00001 0.00027 -0.00000 -0.00035 0.00002 0.00031 -0.00001 0.00010 0.00000 -0.00001 0.00000 0.00010 0.00000 0.00029 -0.00001 0.00200 0.00504 0.00001 0.00001 0.00039 -0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00004 -0.00004 -0.00001 0.00002 0.00003 0.00209 0.00500 0.00001 0.00039 0.00001 0.01044 0.01062 -0.00010 0.15768 0.00093 0.14848 0.14844 0.00525 0.10042 0.00452 -0.00327 0.00443 -0.00330 0.09970 0.00515</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">9.70525 3.61210 3.52444 2.36276 0.04027 -0.01454 0.04550 0.01628 -0.02286 0.00887 0.06183 -0.00461 -0.07884 0.01899 0.01950 -0.00961 0.04915 0.01462 -0.02638 0.00898 0.06172 -0.00414 -0.07884 0.01980 0.07076 -0.01185 0.02275 0.00082 -0.00170 0.00295 0.02163 0.00024 0.06412 -0.01002 0.45072 1.13264 0.00505 0.00899 0.35198 -0.00594 -0.00432 0.01481 -0.00854 0.02737 -0.00911 -0.00874 -0.00846 0.01461 0.02824 0.47094 1.12376 0.00873 0.34710 0.01039 0.67433 0.68657 -0.00645 -19.11725 -0.11291 -18.00174 -17.99665 -0.63621 -12.17458 -0.54830 0.39594 -0.53674 0.39982 -12.08732 -0.62474</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">3.46307 1.28889 1.25761 0.84309 0.01437 -0.00519 0.01624 0.00581 -0.00816 0.00317 0.02206 -0.00164 -0.02813 0.00678 0.00696 -0.00343 0.01754 0.00522 -0.00941 0.00321 0.02202 -0.00148 -0.02813 0.00706 0.02525 -0.00423 0.00812 0.00029 -0.00061 0.00105 0.00772 0.00009 0.02288 -0.00358 0.16083 0.40415 0.00180 0.00321 0.12560 -0.00212 -0.00154 0.00529 -0.00305 0.00977 -0.00325 -0.00312 -0.00302 0.00521 0.01008 0.16804 0.40099 0.00312 0.12385 0.00371 0.24062 0.24499 -0.00230 -6.82151 -0.04029 -6.42347 -6.42165 -0.22702 -4.34419 -0.19565 0.14128 -0.19152 0.14266 -4.31306 -0.22292</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">3.23732 1.20487 1.17563 0.78813 0.01343 -0.00485 0.01518 0.00543 -0.00762 0.00296 0.02062 -0.00154 -0.02630 0.00633 0.00651 -0.00321 0.01639 0.00488 -0.00880 0.00300 0.02059 -0.00138 -0.02630 0.00660 0.02360 -0.00395 0.00759 0.00027 -0.00057 0.00098 0.00722 0.00008 0.02139 -0.00334 0.15035 0.37781 0.00168 0.00300 0.11741 -0.00198 -0.00144 0.00494 -0.00285 0.00913 -0.00304 -0.00291 -0.00282 0.00487 0.00942 0.15709 0.37485 0.00291 0.11578 0.00347 0.22493 0.22902 -0.00215 -6.37683 -0.03766 -6.00473 -6.00304 -0.21222 -4.06100 -0.18289 0.13207 -0.17904 0.13336 -4.03190 -0.20839</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="69">-0.026273 -0.163114 -0.156123 -0.000756 0.010501 0.016152 0.005023 0.004612 0.003221 0.001996 0.001665 0.000782 0.001943 -0.001059 0.010687 0.015722 0.005106 0.004628 0.003338 0.002059 0.001762 0.000858 0.002139 -0.000941 0.009378 0.004971 0.007100 0.004659 0.006590 0.004423 0.006888 0.004451 0.008975 0.004319 -0.018995 -0.010140 -0.006923 -0.006184 -0.003533 -0.007277 -0.003268 -0.002773 -0.002556 -0.002367 -0.007301 -0.003278 -0.002525 -0.002826 -0.002383 -0.018520 -0.010072 -0.006941 -0.003421 -0.006186 0.010171 0.010887 0.010508 0.522689 -0.021825 -0.163302 -0.166547 0.009441 -0.159812 -0.013291 -0.006304 -0.012964 -0.006304 -0.159597 0.009973</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="69">-0.022887 0.128068 0.138753 0.099797 -0.005256 -0.004329 -0.001643 -0.001947 -0.002518 -0.001239 -0.001543 -0.001563 -0.004544 -0.004020 -0.004875 -0.004206 -0.001558 -0.001931 -0.002465 -0.001206 -0.001390 -0.001479 -0.004153 -0.003627 -0.007712 -0.004519 -0.004540 -0.002293 -0.003689 -0.002416 -0.004154 -0.001936 -0.006624 -0.002592 0.044230 0.016887 0.012049 0.006223 0.008339 -0.002908 -0.000414 0.000870 0.000084 -0.001080 -0.001011 0.000478 0.000706 0.001771 -0.000489 0.041368 0.014569 0.010790 0.007495 0.004284 -0.005484 -0.004506 -0.014073 -0.387627 -0.021266 0.142070 0.230959 0.011299 0.094939 0.005203 -0.008714 0.009618 -0.007964 0.047891 0.013390</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="69">0.049160 0.035045 0.017371 -0.099041 -0.005245 -0.011823 -0.003380 -0.002666 -0.000703 -0.000757 -0.000122 0.000781 0.002601 0.005079 -0.005812 -0.011516 -0.003548 -0.002696 -0.000873 -0.000853 -0.000372 0.000620 0.002015 0.004567 -0.001666 -0.000452 -0.002560 -0.002367 -0.002900 -0.002008 -0.002734 -0.002515 -0.002351 -0.001727 -0.025235 -0.006746 -0.005126 -0.000039 -0.004806 0.010185 0.003682 0.001902 0.002472 0.003448 0.008311 0.002799 0.001818 0.001055 0.002872 -0.022848 -0.004497 -0.003849 -0.004074 0.001902 -0.004687 -0.006381 0.003565 -0.135062 0.043091 0.021231 -0.064412 -0.020740 0.064873 0.008087 0.015018 0.003346 0.014268 0.111706 -0.023363</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="69">0.006274 -0.175911 0.201438 -0.000825 -0.008821 -0.014082 -0.003246 -0.002448 -0.001913 -0.001095 -0.001033 -0.000917 -0.003152 -0.002034 0.009115 0.013759 0.003424 0.002445 0.002035 0.001168 0.001282 0.001077 0.003647 0.002511 0.004939 0.009485 0.002663 0.003104 -0.000265 -0.000146 -0.003309 -0.003442 -0.006295 -0.010422 -0.028034 -0.006005 0.000351 -0.004916 -0.005473 0.000488 0.000452 0.001106 -0.000351 0.000443 -0.000374 -0.000424 0.000464 -0.001077 -0.000504 0.028377 0.005914 -0.000196 0.005481 0.004579 -0.014658 0.015860 -0.001258 0.013591 0.000571 0.121941 -0.120256 -0.011189 -0.002290 -0.004757 0.000137 0.005971 -0.000693 0.000327 0.011246</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="69">0.115626 0.226731 0.212735 -0.003547 0.005648 0.001518 0.002604 0.000806 0.002708 0.001641 0.003831 0.002675 0.007113 0.006297 0.004730 0.000145 0.002289 0.000570 0.002560 0.001556 0.003779 0.002654 0.007011 0.006336 -0.012422 -0.012624 -0.005082 -0.002978 -0.003517 -0.001720 -0.004786 -0.002672 -0.011734 -0.011370 -0.001223 -0.002643 0.000097 -0.003522 -0.001017 -0.000061 -0.000704 -0.001232 0.000480 -0.000927 0.000182 -0.000542 0.000536 -0.000986 -0.000841 -0.004118 -0.003274 0.000049 -0.001587 -0.003972 0.015475 0.014552 -0.022532 0.396558 0.008113 -0.052226 -0.034958 -0.002314 -0.020343 0.009381 -0.004659 0.009306 -0.004600 -0.021336 -0.003538</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="69">0.003345 -0.090103 0.076804 -0.009570 -0.002754 -0.000289 -0.000925 -0.000295 -0.000853 -0.000504 -0.001300 -0.000944 -0.003438 -0.003382 0.002524 -0.000427 0.000788 0.000216 0.000910 0.000504 0.001358 0.001055 0.003806 0.003966 -0.004147 -0.008133 -0.001152 -0.001138 0.000077 0.000036 0.001398 0.001169 0.004820 0.008450 0.009998 0.011326 0.006544 0.009978 0.003376 -0.009515 -0.004667 -0.004457 -0.003718 -0.002889 0.010532 0.004949 0.003837 0.004484 0.003277 -0.016504 -0.013251 -0.007953 -0.004559 -0.010407 -0.009338 0.009219 0.001037 0.008864 0.002772 -0.460236 0.441833 -0.016106 0.254952 -0.024870 -0.003635 0.024363 0.005920 -0.253407 0.012770</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">0.8094 -0.0357 -0.5862 0.0049 0.9985 -0.054 0.5873 0.0409 0.8084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1103 -0.023 0.1333</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.909 -0.399 2.308</vector3>
                     <vector3 dictRef="g:coupling.g">-0.681 -0.142 0.824</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.637 -0.133 0.77</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8534 0.2335 -0.466 0.1755 0.7131 0.6787 -0.4908 0.661 -0.5676</matrix>
                     <vector3 dictRef="g:coupling.au">-0.335 -0.001 0.336</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.309 -0.125 42.434</vector3>
                     <vector3 dictRef="g:coupling.g">-15.097 -0.045 15.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.113 -0.042 14.155</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8473 -0.2868 -0.447 0.1701 -0.6507 0.74 0.5032 0.7031 0.5025</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3366 -0.0013 0.3378</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.5 -0.159 42.659</vector3>
                     <vector3 dictRef="g:coupling.g">-15.165 -0.057 15.222</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.177 -0.053 14.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0362 0.0481 0.9982 0.9993 0.0047 -0.0365 -0.0065 0.9988 -0.0478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0996 -6.0E-4 0.1003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.581 -0.08 12.661</vector3>
                     <vector3 dictRef="g:coupling.g">-4.489 -0.028 4.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.197 -0.027 4.223</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3854 0.9185 0.0887 -0.2922 0.0303 0.9559 0.8753 -0.3943 0.2801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0071 0.0163</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.238 -0.947 2.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.442 -0.338 0.78</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.413 -0.316 0.729</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">-0.2782 -0.4691 0.8382 0.3599 0.7582 0.5437 0.8906 -0.4529 0.0421</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0112 0.0234</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.491 -5.987 12.477</vector3>
                     <vector3 dictRef="g:coupling.g">-2.316 -2.136 4.452</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.165 -1.997 4.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.2737 6.0E-4 0.9618 0.3475 0.9325 0.0983 0.8968 -0.3612 0.2554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0029 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.553 -0.396 0.949</vector3>
                     <vector3 dictRef="g:coupling.g">-0.197 -0.141 0.339</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.132 0.317</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">0.1649 0.72 0.6741 -0.2866 -0.6189 0.7313 0.9437 -0.3138 0.1043</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.485 -1.457 2.943</vector3>
                     <vector3 dictRef="g:coupling.g">-0.53 -0.52 1.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.495 -0.486 0.982</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.2793 0.9599 0.0263 -0.4245 0.0988 0.9 0.8613 -0.2625 0.4351</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.416 -0.278 0.694</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.099 0.248</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.093 0.232</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">0.2915 0.9565 0.0039 -0.3903 0.1152 0.9135 0.8733 -0.2678 0.4069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.84 -0.812 1.652</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.29 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.28 -0.271 0.551</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">-0.558 0.2602 0.788 0.3461 0.936 -0.064 0.7542 -0.2371 0.6123</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0018 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.438 -0.246 0.684</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.088 0.244</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.082 0.228</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">-0.4257 0.634 0.6457 0.59 0.7355 -0.3331 0.6861 -0.2392 0.6871</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.019 -0.999 2.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.363 -0.356 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.34 -0.333 0.673</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.1416 0.9538 0.2652 0.7383 0.0767 -0.6701 0.6595 -0.2906 0.6933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0048 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.801 -0.65 1.451</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.232 0.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.217 0.484</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">-0.199 0.8874 0.4159 0.8372 0.3746 -0.3986 0.5095 -0.2689 0.8174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.005 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.748 -2.65 5.398</vector3>
                     <vector3 dictRef="g:coupling.g">-0.98 -0.946 1.926</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.916 -0.884 1.8</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">-0.3848 0.9115 -0.1451 -0.2749 0.0369 0.9608 0.8811 0.4095 0.2364</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0071 0.0162</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.224 -0.949 2.173</vector3>
                     <vector3 dictRef="g:coupling.g">-0.437 -0.338 0.775</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.408 -0.316 0.725</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">-0.2667 0.5257 0.8078 -0.3683 0.7189 -0.5895 0.8906 0.4547 -0.0019</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.0109 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.318 -5.818 12.136</vector3>
                     <vector3 dictRef="g:coupling.g">-2.255 -2.076 4.331</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.108 -1.941 4.048</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.2566 0.0459 0.9654 -0.3529 0.9255 -0.1378 0.8998 0.376 0.2213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.003 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.553 -0.4 0.953</vector3>
                     <vector3 dictRef="g:coupling.g">-0.197 -0.143 0.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.133 0.318</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">0.1748 -0.6921 0.7003 -0.2714 0.6498 0.71 0.9465 0.3142 0.0742</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.476 -1.449 2.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.527 -0.517 1.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.483 0.976</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">-0.2709 0.9593 -0.0799 -0.4142 -0.0412 0.9093 0.869 0.2794 0.4085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.418 -0.279 0.697</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.1 0.249</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.093 0.233</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">-0.2808 0.9577 -0.062 -0.383 -0.0526 0.9223 0.88 0.2828 0.3816</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.844 -0.815 1.659</vector3>
                     <vector3 dictRef="g:coupling.g">-0.301 -0.291 0.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.272 0.553</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">-0.5519 -0.2048 0.8083 -0.3402 0.9403 0.0059 0.7613 0.2717 0.5887</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0018 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.442 -0.248 0.69</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.088 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.083 0.23</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">-0.4341 -0.5782 0.6908 -0.5736 0.7687 0.283 0.6946 0.2734 0.6654</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.03 -1.011 2.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.368 -0.361 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.344 -0.337 0.681</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">-0.1489 0.9375 -0.3145 0.7287 -0.111 -0.6758 0.6685 0.3298 0.6666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0049 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.806 -0.66 1.467</vector3>
                     <vector3 dictRef="g:coupling.g">-0.288 -0.236 0.523</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.269 -0.22 0.489</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.2069 0.8533 -0.4786 0.8298 -0.4122 -0.3762 0.5183 0.3193 0.7933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0051 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.797 -2.7 5.497</vector3>
                     <vector3 dictRef="g:coupling.g">-0.998 -0.963 1.961</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.933 -0.901 1.834</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">0.3294 0.5737 0.7499 -0.482 0.7851 -0.3889 0.8119 0.2333 -0.5352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0087 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.382 -1.166 2.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.493 -0.416 0.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.461 -0.389 0.85</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.2461 0.6 0.7612 0.6739 -0.6704 0.3106 0.6967 0.4365 -0.5693</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 -0.0103 0.0212</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.84 -5.487 11.327</vector3>
                     <vector3 dictRef="g:coupling.g">-2.084 -1.958 4.042</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.948 -1.83 3.778</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">-0.1732 0.9801 0.097 0.3982 -0.0205 0.9171 0.9008 0.1975 -0.3867</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.688 -0.636 1.324</vector3>
                     <vector3 dictRef="g:coupling.g">-0.245 -0.227 0.472</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.229 -0.212 0.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.3279 0.9409 0.0849 0.3336 0.0312 0.9422 0.8838 0.3373 -0.3241</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0035 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.855 -1.846 3.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.662 -0.659 1.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.619 -0.616 1.234</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">0.314 0.0266 0.949 0.0146 0.9994 -0.0328 0.9493 -0.0241 -0.3134</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0037 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.545 -0.496 1.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.177 0.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.165 0.347</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.2436 0.0297 0.9694 0.0129 0.9993 -0.0338 0.9698 -0.0207 -0.243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0024 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.301 -1.29 2.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.464 -0.46 0.925</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.434 -0.43 0.865</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">0.2001 0.9654 -0.167 0.3988 0.0754 0.9139 0.895 -0.2495 -0.3699</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.682 -0.632 1.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.243 -0.225 0.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.227 -0.211 0.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.3531 0.9239 -0.1476 0.3308 0.0243 0.9434 0.8752 -0.3819 -0.297</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0034 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.835 -1.826 3.66</vector3>
                     <vector3 dictRef="g:coupling.g">-0.655 -0.652 1.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.612 -0.609 1.221</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">0.3167 -0.5179 0.7946 0.5022 0.8023 0.3228 0.8047 -0.2968 -0.5142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.0086 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.365 -1.157 2.522</vector3>
                     <vector3 dictRef="g:coupling.g">-0.487 -0.413 0.9</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.455 -0.386 0.841</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.2531 -0.5231 0.8138 0.6841 0.6916 0.2318 0.6841 -0.498 -0.5329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0101 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.707 -5.373 11.079</vector3>
                     <vector3 dictRef="g:coupling.g">-2.036 -1.917 3.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.904 -1.792 3.696</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">0.8067 0.3631 -0.4662 0.4767 0.0663 0.8766 -0.3492 0.9294 0.1196</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0309 -0.0251 0.056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.147 -3.374 7.521</vector3>
                     <vector3 dictRef="g:coupling.g">-1.48 -1.204 2.684</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.383 -1.125 2.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.8019 -0.0671 0.5937 -0.5646 -0.4102 0.7162 -0.1956 0.9095 0.3668</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0112 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.556 -1.496 3.052</vector3>
                     <vector3 dictRef="g:coupling.g">-0.555 -0.534 1.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.519 -0.499 1.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.0498 -0.3203 0.946 0.9986 -3.0E-4 -0.0527 0.0172 0.9473 0.3198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0069 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.914 -3.697 7.611</vector3>
                     <vector3 dictRef="g:coupling.g">-1.397 -1.319 2.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.306 -1.233 2.539</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">0.9547 0.2921 0.0571 0.1219 -0.5587 0.8204 -0.2715 0.7763 0.5689</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0074 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.214 -3.925 8.14</vector3>
                     <vector3 dictRef="g:coupling.g">-1.504 -1.401 2.904</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.406 -1.309 2.715</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">0.6633 0.4042 -0.6299 0.6604 0.0799 0.7467 -0.3521 0.9112 0.2139</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0053 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.149 -2.851 6.001</vector3>
                     <vector3 dictRef="g:coupling.g">-1.124 -1.017 2.141</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.05 -0.951 2.002</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">-0.4385 0.7979 0.4136 0.8986 0.3829 0.2142 -0.0125 -0.4655 0.8849</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0071 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.088 -0.951 2.039</vector3>
                     <vector3 dictRef="g:coupling.g">-0.388 -0.339 0.727</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.363 -0.317 0.68</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">0.0477 0.8341 0.5495 0.9954 -0.0853 0.0431 -0.0828 -0.5449 0.8344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.465 -0.448 0.912</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.16 0.326</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.149 0.304</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.2728 0.7508 0.6015 0.9447 0.0908 0.315 -0.1819 -0.6542 0.7341</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.655 -1.642 3.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.591 -0.586 1.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.552 -0.548 1.1</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">0.0422 0.8092 0.586 0.9962 0.0106 -0.0864 0.0762 -0.5875 0.8057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.402 -1.388 2.79</vector3>
                     <vector3 dictRef="g:coupling.g">-0.5 -0.495 0.995</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.468 -0.463 0.931</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">0.9552 0.1792 0.2355 -0.2616 0.8832 0.3892 -0.1382 -0.4334 0.8906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.341 -1.326 2.666</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.473 0.951</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.442 0.889</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">0.4658 0.7422 -0.4819 0.8849 -0.3892 0.2558 -0.0023 0.5456 0.838</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0071 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.085 -0.951 2.035</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.339 0.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.317 0.679</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">-0.0369 0.7816 -0.6227 0.997 0.0714 0.0305 -0.0683 0.6197 0.7819</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.462 -0.446 0.908</vector3>
                     <vector3 dictRef="g:coupling.g">-0.165 -0.159 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.149 0.303</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.0046 0.7564 -0.6541 0.9958 -0.0563 -0.0721 0.0914 0.6517 0.7529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.395 -1.382 2.777</vector3>
                     <vector3 dictRef="g:coupling.g">-0.498 -0.493 0.991</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.465 -0.461 0.926</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">0.252 0.686 -0.6826 0.9543 -0.0591 0.2929 -0.1606 0.7252 0.6695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.647 -1.634 3.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.588 -0.583 1.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.549 -0.545 1.094</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">0.9405 -0.2047 0.2712 0.3133 0.8313 -0.4591 -0.1315 0.5168 0.846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.342 -1.328 2.67</vector3>
                     <vector3 dictRef="g:coupling.g">-0.479 -0.474 0.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.448 -0.443 0.891</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">0.7996 -0.4132 -0.4358 0.483 0.0112 0.8756 0.357 0.9106 -0.2085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0309 -0.0253 0.0563</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.152 -3.399 7.551</vector3>
                     <vector3 dictRef="g:coupling.g">-1.482 -1.213 2.694</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.385 -1.134 2.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">0.8139 0.1054 0.5714 -0.545 0.4797 0.6877 0.2016 0.8711 -0.4479</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0111 0.0228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.557 -1.496 3.053</vector3>
                     <vector3 dictRef="g:coupling.g">-0.556 -0.534 1.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.519 -0.499 1.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.0846 0.401 0.9122 0.9964 -0.0254 -0.0812 -0.0094 0.9157 -0.4017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0069 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.917 -3.703 7.619</vector3>
                     <vector3 dictRef="g:coupling.g">-1.398 -1.321 2.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.306 -1.235 2.542</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">0.6452 -0.4687 -0.6034 0.6732 -0.0249 0.7391 0.3614 0.883 -0.2995</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0054 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.158 -2.863 6.021</vector3>
                     <vector3 dictRef="g:coupling.g">-1.127 -1.022 2.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.053 -0.955 2.008</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">0.9513 -0.3013 0.0655 0.1457 0.6265 0.7657 0.2718 0.7188 -0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0074 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.221 -3.932 8.153</vector3>
                     <vector3 dictRef="g:coupling.g">-1.506 -1.403 2.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.408 -1.312 2.719</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">-0.2858 0.4258 0.8585 0.5913 0.7833 -0.1917 0.7541 -0.4528 0.4757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0145 -0.0143 0.0287</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.558 -0.55 1.108</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 -0.196 0.395</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 -0.184 0.37</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.2233 -0.438 0.8708 -0.6076 0.7611 0.227 0.7622 0.4784 0.4361</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 -0.0144 0.0292</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.569 -0.556 1.125</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">56</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">0.6515 0.0199 0.7584 0.0152 0.9991 -0.0392 0.7585 -0.037 -0.6506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0158 -0.0141 0.0299</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.608 -0.545 1.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 -0.194 0.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.182 0.385</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.0011 0.9993 -0.0367 -0.4255 0.0337 0.9043 0.905 0.0146 0.4252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3879 -0.3213 0.7092</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.071 23.249 -51.32</vector3>
                     <vector3 dictRef="g:coupling.g">10.016 8.296 -18.312</vector3>
                     <vector3 dictRef="g:coupling.ten">9.363 7.755 -17.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9816 -0.1528 -0.1143 0.1466 0.9873 -0.0609 0.1222 0.043 0.9916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0229 -0.0214 0.0442</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.654 1.545 -3.199</vector3>
                     <vector3 dictRef="g:coupling.g">0.59 0.551 -1.142</vector3>
                     <vector3 dictRef="g:coupling.ten">0.552 0.515 -1.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.192 0.6664 0.7204 0.9665 9.0E-4 0.2567 0.1704 0.7456 -0.6443</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3906 -0.1771 0.5676</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.263 12.812 -41.074</vector3>
                     <vector3 dictRef="g:coupling.g">10.085 4.572 -14.656</vector3>
                     <vector3 dictRef="g:coupling.ten">9.427 4.274 -13.701</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.196 -0.5928 0.7811 0.9676 0.0122 0.2521 -0.159 0.8052 0.5712</matrix>
                     <vector3 dictRef="g:coupling.au">-0.391 -0.1772 0.5681</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.29 12.82 -41.11</vector3>
                     <vector3 dictRef="g:coupling.g">10.095 4.575 -14.669</vector3>
                     <vector3 dictRef="g:coupling.ten">9.437 4.276 -13.713</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1753 0.4105 0.8948 0.8128 0.4525 -0.3668 -0.5555 0.7916 -0.2544</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0286 0.0043 0.0243</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.068 -0.308 -1.76</vector3>
                     <vector3 dictRef="g:coupling.g">0.738 -0.11 -0.628</vector3>
                     <vector3 dictRef="g:coupling.ten">0.69 -0.103 -0.587</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5008 -0.5827 0.64 0.865 0.3639 -0.3456 -0.0315 0.7267 0.6862</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1831 -0.1526 0.3358</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.252 11.046 -24.298</vector3>
                     <vector3 dictRef="g:coupling.g">4.729 3.941 -8.67</vector3>
                     <vector3 dictRef="g:coupling.ten">4.42 3.684 -8.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5215 0.5463 0.6555 0.8269 0.513 0.2303 0.2105 -0.6621 0.7192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0201 -0.0136 0.0337</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.454 0.986 -2.441</vector3>
                     <vector3 dictRef="g:coupling.g">0.519 0.352 -0.871</vector3>
                     <vector3 dictRef="g:coupling.ten">0.485 0.329 -0.814</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2405 0.9523 0.1877 0.95 -0.2706 0.1556 -0.199 -0.1409 0.9698</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0071 0.0165</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.68 0.514 -1.194</vector3>
                     <vector3 dictRef="g:coupling.g">0.243 0.183 -0.426</vector3>
                     <vector3 dictRef="g:coupling.ten">0.227 0.172 -0.398</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5303 -0.4722 0.7041 0.8177 -0.5042 0.2777 0.2239 0.723 0.6535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 -0.0135 0.0335</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.447 0.976 -2.423</vector3>
                     <vector3 dictRef="g:coupling.g">0.516 0.348 -0.865</vector3>
                     <vector3 dictRef="g:coupling.ten">0.483 0.325 -0.808</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1831 0.9451 -0.2706 0.963 0.2277 0.1439 -0.1976 0.2342 0.9519</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0072 0.0167</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.689 0.518 -1.207</vector3>
                     <vector3 dictRef="g:coupling.g">0.246 0.185 -0.431</vector3>
                     <vector3 dictRef="g:coupling.ten">0.23 0.173 -0.403</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5059 0.6363 0.5823 0.862 -0.3986 -0.3133 -0.0327 -0.6604 0.7502</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1837 -0.152 0.3357</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.296 10.998 -24.294</vector3>
                     <vector3 dictRef="g:coupling.g">4.744 3.924 -8.669</vector3>
                     <vector3 dictRef="g:coupling.ten">4.435 3.669 -8.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="69">Fe Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="69">57 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">0.33457 0.01707 0.01666 0.01117 0.00018 -0.00002 0.00020 0.00002 -0.00010 0.00001 0.00027 -0.00001 -0.00035 0.00002 0.00009 -0.00001 0.00022 0.00002 -0.00012 0.00001 0.00027 -0.00000 -0.00035 0.00002 0.00031 -0.00001 0.00010 0.00000 -0.00001 0.00000 0.00010 0.00000 0.00029 -0.00001 0.00200 0.00504 0.00001 0.00001 0.00039 -0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00004 -0.00004 -0.00001 0.00002 0.00003 0.00209 0.00500 0.00001 0.00039 0.00001 0.01044 0.01062 -0.00010 0.15768 0.00093 0.14848 0.14844 0.00525 0.10042 0.00452 -0.00327 0.00443 -0.00330 0.09970 0.00515</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">9.70525 3.61210 3.52444 2.36276 0.04027 -0.01454 0.04550 0.01628 -0.02286 0.00887 0.06183 -0.00461 -0.07884 0.01899 0.01950 -0.00961 0.04915 0.01462 -0.02638 0.00898 0.06172 -0.00414 -0.07884 0.01980 0.07076 -0.01185 0.02275 0.00082 -0.00170 0.00295 0.02163 0.00024 0.06412 -0.01002 0.45072 1.13264 0.00505 0.00899 0.35198 -0.00594 -0.00432 0.01481 -0.00854 0.02737 -0.00911 -0.00874 -0.00846 0.01461 0.02824 0.47094 1.12376 0.00873 0.34710 0.01039 0.67433 0.68657 -0.00645 -19.11725 -0.11291 -18.00174 -17.99665 -0.63621 -12.17458 -0.54830 0.39594 -0.53674 0.39982 -12.08732 -0.62474</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">3.46307 1.28889 1.25761 0.84309 0.01437 -0.00519 0.01624 0.00581 -0.00816 0.00317 0.02206 -0.00164 -0.02813 0.00678 0.00696 -0.00343 0.01754 0.00522 -0.00941 0.00321 0.02202 -0.00148 -0.02813 0.00706 0.02525 -0.00423 0.00812 0.00029 -0.00061 0.00105 0.00772 0.00009 0.02288 -0.00358 0.16083 0.40415 0.00180 0.00321 0.12560 -0.00212 -0.00154 0.00529 -0.00305 0.00977 -0.00325 -0.00312 -0.00302 0.00521 0.01008 0.16804 0.40099 0.00312 0.12385 0.00371 0.24062 0.24499 -0.00230 -6.82151 -0.04029 -6.42347 -6.42165 -0.22702 -4.34419 -0.19565 0.14128 -0.19152 0.14266 -4.31306 -0.22292</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">3.23732 1.20487 1.17563 0.78813 0.01343 -0.00485 0.01518 0.00543 -0.00762 0.00296 0.02062 -0.00154 -0.02630 0.00633 0.00651 -0.00321 0.01639 0.00488 -0.00880 0.00300 0.02059 -0.00138 -0.02630 0.00660 0.02360 -0.00395 0.00759 0.00027 -0.00057 0.00098 0.00722 0.00008 0.02139 -0.00334 0.15035 0.37781 0.00168 0.00300 0.11741 -0.00198 -0.00144 0.00494 -0.00285 0.00913 -0.00304 -0.00291 -0.00282 0.00487 0.00942 0.15709 0.37485 0.00291 0.11578 0.00347 0.22493 0.22902 -0.00215 -6.37683 -0.03766 -6.00473 -6.00304 -0.21222 -4.06100 -0.18289 0.13207 -0.17904 0.13336 -4.03190 -0.20839</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="69">-0.026273 -0.163114 -0.156123 -0.000756 0.010501 0.016152 0.005023 0.004612 0.003221 0.001996 0.001665 0.000782 0.001943 -0.001059 0.010687 0.015722 0.005106 0.004628 0.003338 0.002059 0.001762 0.000858 0.002139 -0.000941 0.009378 0.004971 0.007100 0.004659 0.006590 0.004423 0.006888 0.004451 0.008975 0.004319 -0.018995 -0.010140 -0.006923 -0.006184 -0.003533 -0.007277 -0.003268 -0.002773 -0.002556 -0.002367 -0.007301 -0.003278 -0.002525 -0.002826 -0.002383 -0.018520 -0.010072 -0.006941 -0.003421 -0.006186 0.010171 0.010887 0.010508 0.522689 -0.021825 -0.163302 -0.166547 0.009441 -0.159812 -0.013291 -0.006304 -0.012964 -0.006304 -0.159597 0.009973</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="69">-0.022887 0.128068 0.138753 0.099797 -0.005256 -0.004329 -0.001643 -0.001947 -0.002518 -0.001239 -0.001543 -0.001563 -0.004544 -0.004020 -0.004875 -0.004206 -0.001558 -0.001931 -0.002465 -0.001206 -0.001390 -0.001479 -0.004153 -0.003627 -0.007712 -0.004519 -0.004540 -0.002293 -0.003689 -0.002416 -0.004154 -0.001936 -0.006624 -0.002592 0.044230 0.016887 0.012049 0.006223 0.008339 -0.002908 -0.000414 0.000870 0.000084 -0.001080 -0.001011 0.000478 0.000706 0.001771 -0.000489 0.041368 0.014569 0.010790 0.007495 0.004284 -0.005484 -0.004506 -0.014073 -0.387627 -0.021266 0.142070 0.230959 0.011299 0.094939 0.005203 -0.008714 0.009618 -0.007964 0.047891 0.013390</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="69">0.049160 0.035045 0.017371 -0.099041 -0.005245 -0.011823 -0.003380 -0.002666 -0.000703 -0.000757 -0.000122 0.000781 0.002601 0.005079 -0.005812 -0.011516 -0.003548 -0.002696 -0.000873 -0.000853 -0.000372 0.000620 0.002015 0.004567 -0.001666 -0.000452 -0.002560 -0.002367 -0.002900 -0.002008 -0.002734 -0.002515 -0.002351 -0.001727 -0.025235 -0.006746 -0.005126 -0.000039 -0.004806 0.010185 0.003682 0.001902 0.002472 0.003448 0.008311 0.002799 0.001818 0.001055 0.002872 -0.022848 -0.004497 -0.003849 -0.004074 0.001902 -0.004687 -0.006381 0.003565 -0.135062 0.043091 0.021231 -0.064412 -0.020740 0.064873 0.008087 0.015018 0.003346 0.014268 0.111706 -0.023363</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="69">0.006274 -0.175911 0.201438 -0.000825 -0.008821 -0.014082 -0.003246 -0.002448 -0.001913 -0.001095 -0.001033 -0.000917 -0.003152 -0.002034 0.009115 0.013759 0.003424 0.002445 0.002035 0.001168 0.001282 0.001077 0.003647 0.002511 0.004939 0.009485 0.002663 0.003104 -0.000265 -0.000146 -0.003309 -0.003442 -0.006295 -0.010422 -0.028034 -0.006005 0.000351 -0.004916 -0.005473 0.000488 0.000452 0.001106 -0.000351 0.000443 -0.000374 -0.000424 0.000464 -0.001077 -0.000504 0.028377 0.005914 -0.000196 0.005481 0.004579 -0.014658 0.015860 -0.001258 0.013591 0.000571 0.121941 -0.120256 -0.011189 -0.002290 -0.004757 0.000137 0.005971 -0.000693 0.000327 0.011246</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="69">0.115626 0.226731 0.212735 -0.003547 0.005648 0.001518 0.002604 0.000806 0.002708 0.001641 0.003831 0.002675 0.007113 0.006297 0.004730 0.000145 0.002289 0.000570 0.002560 0.001556 0.003779 0.002654 0.007011 0.006336 -0.012422 -0.012624 -0.005082 -0.002978 -0.003517 -0.001720 -0.004786 -0.002672 -0.011734 -0.011370 -0.001223 -0.002643 0.000097 -0.003522 -0.001017 -0.000061 -0.000704 -0.001232 0.000480 -0.000927 0.000182 -0.000542 0.000536 -0.000986 -0.000841 -0.004118 -0.003274 0.000049 -0.001587 -0.003972 0.015475 0.014552 -0.022532 0.396558 0.008113 -0.052226 -0.034958 -0.002314 -0.020343 0.009381 -0.004659 0.009306 -0.004600 -0.021336 -0.003538</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="69">0.003345 -0.090103 0.076804 -0.009570 -0.002754 -0.000289 -0.000925 -0.000295 -0.000853 -0.000504 -0.001300 -0.000944 -0.003438 -0.003382 0.002524 -0.000427 0.000788 0.000216 0.000910 0.000504 0.001358 0.001055 0.003806 0.003966 -0.004147 -0.008133 -0.001152 -0.001138 0.000077 0.000036 0.001398 0.001169 0.004820 0.008450 0.009998 0.011326 0.006544 0.009978 0.003376 -0.009515 -0.004667 -0.004457 -0.003718 -0.002889 0.010532 0.004949 0.003837 0.004484 0.003277 -0.016504 -0.013251 -0.007953 -0.004559 -0.010407 -0.009338 0.009219 0.001037 0.008864 0.002772 -0.460236 0.441833 -0.016106 0.254952 -0.024870 -0.003635 0.024363 0.005920 -0.253407 0.012770</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">0.8094 -0.0357 -0.5862 0.0049 0.9985 -0.054 0.5873 0.0409 0.8084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1103 -0.023 0.1333</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.909 -0.399 2.308</vector3>
                     <vector3 dictRef="g:coupling.g">-0.681 -0.142 0.824</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.637 -0.133 0.77</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8534 0.2335 -0.466 0.1755 0.7131 0.6787 -0.4908 0.661 -0.5676</matrix>
                     <vector3 dictRef="g:coupling.au">-0.335 -0.001 0.336</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.309 -0.125 42.434</vector3>
                     <vector3 dictRef="g:coupling.g">-15.097 -0.045 15.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.113 -0.042 14.155</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8473 -0.2868 -0.447 0.1701 -0.6507 0.74 0.5032 0.7031 0.5025</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3366 -0.0013 0.3378</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.5 -0.159 42.659</vector3>
                     <vector3 dictRef="g:coupling.g">-15.165 -0.057 15.222</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.177 -0.053 14.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0362 0.0481 0.9982 0.9993 0.0047 -0.0365 -0.0065 0.9988 -0.0478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0996 -6.0E-4 0.1003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.581 -0.08 12.661</vector3>
                     <vector3 dictRef="g:coupling.g">-4.489 -0.028 4.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.197 -0.027 4.223</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3854 0.9185 0.0887 -0.2922 0.0303 0.9559 0.8753 -0.3943 0.2801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0071 0.0163</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.238 -0.947 2.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.442 -0.338 0.78</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.413 -0.316 0.729</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">-0.2782 -0.4691 0.8382 0.3599 0.7582 0.5437 0.8906 -0.4529 0.0421</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0112 0.0234</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.491 -5.987 12.477</vector3>
                     <vector3 dictRef="g:coupling.g">-2.316 -2.136 4.452</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.165 -1.997 4.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.2737 6.0E-4 0.9618 0.3475 0.9325 0.0983 0.8968 -0.3612 0.2554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0029 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.553 -0.396 0.949</vector3>
                     <vector3 dictRef="g:coupling.g">-0.197 -0.141 0.339</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.132 0.317</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">0.1649 0.72 0.6741 -0.2866 -0.6189 0.7313 0.9437 -0.3138 0.1043</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.485 -1.457 2.943</vector3>
                     <vector3 dictRef="g:coupling.g">-0.53 -0.52 1.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.495 -0.486 0.982</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.2793 0.9599 0.0263 -0.4245 0.0988 0.9 0.8613 -0.2625 0.4351</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.416 -0.278 0.694</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.099 0.248</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.093 0.232</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">0.2915 0.9565 0.0039 -0.3903 0.1152 0.9135 0.8733 -0.2678 0.4069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.84 -0.812 1.652</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.29 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.28 -0.271 0.551</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">-0.558 0.2602 0.788 0.3461 0.936 -0.064 0.7542 -0.2371 0.6123</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0018 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.438 -0.246 0.684</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.088 0.244</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.082 0.228</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">-0.4257 0.634 0.6457 0.59 0.7355 -0.3331 0.6861 -0.2392 0.6871</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.019 -0.999 2.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.363 -0.356 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.34 -0.333 0.673</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.1416 0.9538 0.2652 0.7383 0.0767 -0.6701 0.6595 -0.2906 0.6933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0048 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.801 -0.65 1.451</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.232 0.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.217 0.484</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">-0.199 0.8874 0.4159 0.8372 0.3746 -0.3986 0.5095 -0.2689 0.8174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.005 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.748 -2.65 5.398</vector3>
                     <vector3 dictRef="g:coupling.g">-0.98 -0.946 1.926</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.916 -0.884 1.8</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">-0.3848 0.9115 -0.1451 -0.2749 0.0369 0.9608 0.8811 0.4095 0.2364</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0071 0.0162</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.224 -0.949 2.173</vector3>
                     <vector3 dictRef="g:coupling.g">-0.437 -0.338 0.775</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.408 -0.316 0.725</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">-0.2667 0.5257 0.8078 -0.3683 0.7189 -0.5895 0.8906 0.4547 -0.0019</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.0109 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.318 -5.818 12.136</vector3>
                     <vector3 dictRef="g:coupling.g">-2.255 -2.076 4.331</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.108 -1.941 4.048</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.2566 0.0459 0.9654 -0.3529 0.9255 -0.1378 0.8998 0.376 0.2213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.003 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.553 -0.4 0.953</vector3>
                     <vector3 dictRef="g:coupling.g">-0.197 -0.143 0.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.133 0.318</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">0.1748 -0.6921 0.7003 -0.2714 0.6498 0.71 0.9465 0.3142 0.0742</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.476 -1.449 2.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.527 -0.517 1.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.483 0.976</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">-0.2709 0.9593 -0.0799 -0.4142 -0.0412 0.9093 0.869 0.2794 0.4085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.418 -0.279 0.697</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.1 0.249</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.093 0.233</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">-0.2808 0.9577 -0.062 -0.383 -0.0526 0.9223 0.88 0.2828 0.3816</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.844 -0.815 1.659</vector3>
                     <vector3 dictRef="g:coupling.g">-0.301 -0.291 0.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.272 0.553</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">-0.5519 -0.2048 0.8083 -0.3402 0.9403 0.0059 0.7613 0.2717 0.5887</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0018 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.442 -0.248 0.69</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.088 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.083 0.23</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">-0.4341 -0.5782 0.6908 -0.5736 0.7687 0.283 0.6946 0.2734 0.6654</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.03 -1.011 2.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.368 -0.361 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.344 -0.337 0.681</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">-0.1489 0.9375 -0.3145 0.7287 -0.111 -0.6758 0.6685 0.3298 0.6666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0049 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.806 -0.66 1.467</vector3>
                     <vector3 dictRef="g:coupling.g">-0.288 -0.236 0.523</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.269 -0.22 0.489</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.2069 0.8533 -0.4786 0.8298 -0.4122 -0.3762 0.5183 0.3193 0.7933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0051 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.797 -2.7 5.497</vector3>
                     <vector3 dictRef="g:coupling.g">-0.998 -0.963 1.961</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.933 -0.901 1.834</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">0.3294 0.5737 0.7499 -0.482 0.7851 -0.3889 0.8119 0.2333 -0.5352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0087 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.382 -1.166 2.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.493 -0.416 0.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.461 -0.389 0.85</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.2461 0.6 0.7612 0.6739 -0.6704 0.3106 0.6967 0.4365 -0.5693</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 -0.0103 0.0212</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.84 -5.487 11.327</vector3>
                     <vector3 dictRef="g:coupling.g">-2.084 -1.958 4.042</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.948 -1.83 3.778</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">-0.1732 0.9801 0.097 0.3982 -0.0205 0.9171 0.9008 0.1975 -0.3867</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.688 -0.636 1.324</vector3>
                     <vector3 dictRef="g:coupling.g">-0.245 -0.227 0.472</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.229 -0.212 0.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.3279 0.9409 0.0849 0.3336 0.0312 0.9422 0.8838 0.3373 -0.3241</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0035 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.855 -1.846 3.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.662 -0.659 1.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.619 -0.616 1.234</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">0.314 0.0266 0.949 0.0146 0.9994 -0.0328 0.9493 -0.0241 -0.3134</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0037 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.545 -0.496 1.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.177 0.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.165 0.347</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.2436 0.0297 0.9694 0.0129 0.9993 -0.0338 0.9698 -0.0207 -0.243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0024 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.301 -1.29 2.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.464 -0.46 0.925</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.434 -0.43 0.865</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">0.2001 0.9654 -0.167 0.3988 0.0754 0.9139 0.895 -0.2495 -0.3699</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.682 -0.632 1.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.243 -0.225 0.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.227 -0.211 0.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.3531 0.9239 -0.1476 0.3308 0.0243 0.9434 0.8752 -0.3819 -0.297</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0034 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.835 -1.826 3.66</vector3>
                     <vector3 dictRef="g:coupling.g">-0.655 -0.652 1.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.612 -0.609 1.221</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">0.3167 -0.5179 0.7946 0.5022 0.8023 0.3228 0.8047 -0.2968 -0.5142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.0086 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.365 -1.157 2.522</vector3>
                     <vector3 dictRef="g:coupling.g">-0.487 -0.413 0.9</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.455 -0.386 0.841</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.2531 -0.5231 0.8138 0.6841 0.6916 0.2318 0.6841 -0.498 -0.5329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0101 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.707 -5.373 11.079</vector3>
                     <vector3 dictRef="g:coupling.g">-2.036 -1.917 3.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.904 -1.792 3.696</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">0.8067 0.3631 -0.4662 0.4767 0.0663 0.8766 -0.3492 0.9294 0.1196</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0309 -0.0251 0.056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.147 -3.374 7.521</vector3>
                     <vector3 dictRef="g:coupling.g">-1.48 -1.204 2.684</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.383 -1.125 2.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.8019 -0.0671 0.5937 -0.5646 -0.4102 0.7162 -0.1956 0.9095 0.3668</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0112 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.556 -1.496 3.052</vector3>
                     <vector3 dictRef="g:coupling.g">-0.555 -0.534 1.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.519 -0.499 1.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.0498 -0.3203 0.946 0.9986 -3.0E-4 -0.0527 0.0172 0.9473 0.3198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0069 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.914 -3.697 7.611</vector3>
                     <vector3 dictRef="g:coupling.g">-1.397 -1.319 2.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.306 -1.233 2.539</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">0.9547 0.2921 0.0571 0.1219 -0.5587 0.8204 -0.2715 0.7763 0.5689</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0074 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.214 -3.925 8.14</vector3>
                     <vector3 dictRef="g:coupling.g">-1.504 -1.401 2.904</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.406 -1.309 2.715</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">0.6633 0.4042 -0.6299 0.6604 0.0799 0.7467 -0.3521 0.9112 0.2139</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0053 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.149 -2.851 6.001</vector3>
                     <vector3 dictRef="g:coupling.g">-1.124 -1.017 2.141</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.05 -0.951 2.002</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">-0.4385 0.7979 0.4136 0.8986 0.3829 0.2142 -0.0125 -0.4655 0.8849</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0071 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.088 -0.951 2.039</vector3>
                     <vector3 dictRef="g:coupling.g">-0.388 -0.339 0.727</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.363 -0.317 0.68</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">0.0477 0.8341 0.5495 0.9954 -0.0853 0.0431 -0.0828 -0.5449 0.8344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.465 -0.448 0.912</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.16 0.326</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.149 0.304</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.2728 0.7508 0.6015 0.9447 0.0908 0.315 -0.1819 -0.6542 0.7341</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.655 -1.642 3.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.591 -0.586 1.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.552 -0.548 1.1</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">0.0422 0.8092 0.586 0.9962 0.0106 -0.0864 0.0762 -0.5875 0.8057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.402 -1.388 2.79</vector3>
                     <vector3 dictRef="g:coupling.g">-0.5 -0.495 0.995</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.468 -0.463 0.931</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">0.9552 0.1792 0.2355 -0.2616 0.8832 0.3892 -0.1382 -0.4334 0.8906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.341 -1.326 2.666</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.473 0.951</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.442 0.889</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">0.4658 0.7422 -0.4819 0.8849 -0.3892 0.2558 -0.0023 0.5456 0.838</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0071 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.085 -0.951 2.035</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.339 0.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.317 0.679</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">-0.0369 0.7816 -0.6227 0.997 0.0714 0.0305 -0.0683 0.6197 0.7819</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.462 -0.446 0.908</vector3>
                     <vector3 dictRef="g:coupling.g">-0.165 -0.159 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.149 0.303</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.0046 0.7564 -0.6541 0.9958 -0.0563 -0.0721 0.0914 0.6517 0.7529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.395 -1.382 2.777</vector3>
                     <vector3 dictRef="g:coupling.g">-0.498 -0.493 0.991</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.465 -0.461 0.926</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">0.252 0.686 -0.6826 0.9543 -0.0591 0.2929 -0.1606 0.7252 0.6695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.647 -1.634 3.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.588 -0.583 1.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.549 -0.545 1.094</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">0.9405 -0.2047 0.2712 0.3133 0.8313 -0.4591 -0.1315 0.5168 0.846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.342 -1.328 2.67</vector3>
                     <vector3 dictRef="g:coupling.g">-0.479 -0.474 0.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.448 -0.443 0.891</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">0.7996 -0.4132 -0.4358 0.483 0.0112 0.8756 0.357 0.9106 -0.2085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0309 -0.0253 0.0563</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.152 -3.399 7.551</vector3>
                     <vector3 dictRef="g:coupling.g">-1.482 -1.213 2.694</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.385 -1.134 2.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">0.8139 0.1054 0.5714 -0.545 0.4797 0.6877 0.2016 0.8711 -0.4479</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0111 0.0228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.557 -1.496 3.053</vector3>
                     <vector3 dictRef="g:coupling.g">-0.556 -0.534 1.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.519 -0.499 1.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.0846 0.401 0.9122 0.9964 -0.0254 -0.0812 -0.0094 0.9157 -0.4017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0069 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.917 -3.703 7.619</vector3>
                     <vector3 dictRef="g:coupling.g">-1.398 -1.321 2.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.306 -1.235 2.542</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">0.6452 -0.4687 -0.6034 0.6732 -0.0249 0.7391 0.3614 0.883 -0.2995</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0054 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.158 -2.863 6.021</vector3>
                     <vector3 dictRef="g:coupling.g">-1.127 -1.022 2.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.053 -0.955 2.008</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">0.9513 -0.3013 0.0655 0.1457 0.6265 0.7657 0.2718 0.7188 -0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0074 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.221 -3.932 8.153</vector3>
                     <vector3 dictRef="g:coupling.g">-1.506 -1.403 2.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.408 -1.312 2.719</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">-0.2858 0.4258 0.8585 0.5913 0.7833 -0.1917 0.7541 -0.4528 0.4757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0145 -0.0143 0.0287</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.558 -0.55 1.108</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 -0.196 0.395</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 -0.184 0.37</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.2233 -0.438 0.8708 -0.6076 0.7611 0.227 0.7622 0.4784 0.4361</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 -0.0144 0.0292</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.569 -0.556 1.125</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">56</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">0.6515 0.0199 0.7584 0.0152 0.9991 -0.0392 0.7585 -0.037 -0.6506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0158 -0.0141 0.0299</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.608 -0.545 1.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 -0.194 0.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.182 0.385</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.0011 0.9993 -0.0367 -0.4255 0.0337 0.9043 0.905 0.0146 0.4252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3879 -0.3213 0.7092</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.071 23.249 -51.32</vector3>
                     <vector3 dictRef="g:coupling.g">10.016 8.296 -18.312</vector3>
                     <vector3 dictRef="g:coupling.ten">9.363 7.755 -17.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9816 -0.1528 -0.1143 0.1466 0.9873 -0.0609 0.1222 0.043 0.9916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0229 -0.0214 0.0442</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.654 1.545 -3.199</vector3>
                     <vector3 dictRef="g:coupling.g">0.59 0.551 -1.142</vector3>
                     <vector3 dictRef="g:coupling.ten">0.552 0.515 -1.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.192 0.6664 0.7204 0.9665 9.0E-4 0.2567 0.1704 0.7456 -0.6443</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3906 -0.1771 0.5676</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.263 12.812 -41.074</vector3>
                     <vector3 dictRef="g:coupling.g">10.085 4.572 -14.656</vector3>
                     <vector3 dictRef="g:coupling.ten">9.427 4.274 -13.701</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.196 -0.5928 0.7811 0.9676 0.0122 0.2521 -0.159 0.8052 0.5712</matrix>
                     <vector3 dictRef="g:coupling.au">-0.391 -0.1772 0.5681</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.29 12.82 -41.11</vector3>
                     <vector3 dictRef="g:coupling.g">10.095 4.575 -14.669</vector3>
                     <vector3 dictRef="g:coupling.ten">9.437 4.276 -13.713</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1753 0.4105 0.8948 0.8128 0.4525 -0.3668 -0.5555 0.7916 -0.2544</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0286 0.0043 0.0243</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.068 -0.308 -1.76</vector3>
                     <vector3 dictRef="g:coupling.g">0.738 -0.11 -0.628</vector3>
                     <vector3 dictRef="g:coupling.ten">0.69 -0.103 -0.587</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5008 -0.5827 0.64 0.865 0.3639 -0.3456 -0.0315 0.7267 0.6862</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1831 -0.1526 0.3358</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.252 11.046 -24.298</vector3>
                     <vector3 dictRef="g:coupling.g">4.729 3.941 -8.67</vector3>
                     <vector3 dictRef="g:coupling.ten">4.42 3.684 -8.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5215 0.5463 0.6555 0.8269 0.513 0.2303 0.2105 -0.6621 0.7192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0201 -0.0136 0.0337</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.454 0.986 -2.441</vector3>
                     <vector3 dictRef="g:coupling.g">0.519 0.352 -0.871</vector3>
                     <vector3 dictRef="g:coupling.ten">0.485 0.329 -0.814</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2405 0.9523 0.1877 0.95 -0.2706 0.1556 -0.199 -0.1409 0.9698</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0071 0.0165</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.68 0.514 -1.194</vector3>
                     <vector3 dictRef="g:coupling.g">0.243 0.183 -0.426</vector3>
                     <vector3 dictRef="g:coupling.ten">0.227 0.172 -0.398</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5303 -0.4722 0.7041 0.8177 -0.5042 0.2777 0.2239 0.723 0.6535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 -0.0135 0.0335</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.447 0.976 -2.423</vector3>
                     <vector3 dictRef="g:coupling.g">0.516 0.348 -0.865</vector3>
                     <vector3 dictRef="g:coupling.ten">0.483 0.325 -0.808</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1831 0.9451 -0.2706 0.963 0.2277 0.1439 -0.1976 0.2342 0.9519</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0072 0.0167</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.689 0.518 -1.207</vector3>
                     <vector3 dictRef="g:coupling.g">0.246 0.185 -0.431</vector3>
                     <vector3 dictRef="g:coupling.ten">0.23 0.173 -0.403</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5059 0.6363 0.5823 0.862 -0.3986 -0.3133 -0.0327 -0.6604 0.7502</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1837 -0.152 0.3357</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.296 10.998 -24.294</vector3>
                     <vector3 dictRef="g:coupling.g">4.744 3.924 -8.669</vector3>
                     <vector3 dictRef="g:coupling.ten">4.435 3.669 -8.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT97461.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Dec  2 02:28:23 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3376 -0.0097 -1.5975</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6225</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3320 10.2500 -0.3052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">50.0766 -26.0870 -23.9896 -0.3320 10.2500 -0.3052</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-C1-31</scalar>
                           <formula concise="C 23.0 H 27.0 Co 3.0 Fe 1.0 N 3.0 O 12.0" formalCharge="0">
                              <atomArray count="23.0 27.0 3.0 1.0 3.0 12.0" elementType="C H Co Fe N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">BASTIABS</scalar>
                           <scalar dataType="xsd:date">2021-12-02T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">6</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">HF=-7370.4065714</scalar>
                           <scalar dataType="xsd:string">S2=8.766271</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=8.750086</scalar>
                           <scalar dataType="xsd:string">RMSD=3.910e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-1.7065533,-0.003824,-0.6285064</scalar>
                           <scalar dataType="xsd:string">Quadrupole=37.2307108,-19.3950531,-17.8356577,-0.2468188,7.6206357,-0.2268962</scalar>
                           <scalar dataType="xsd:string">PG=Unknown</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="Fe" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.5605333452</scalar>
                           <scalar dataType="xsd:string">0.0690799904</scalar>
                           <scalar dataType="xsd:string">1.7571908024</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="Co" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.7720832191</scalar>
                           <scalar dataType="xsd:string">1.3956320933</scalar>
                           <scalar dataType="xsd:string">-0.1365071856</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="Co" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.7954718762</scalar>
                           <scalar dataType="xsd:string">-1.4051360107</scalar>
                           <scalar dataType="xsd:string">-0.0025374914</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="Co" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.2908990126</scalar>
                           <scalar dataType="xsd:string">-0.0697894397</scalar>
                           <scalar dataType="xsd:string">-1.0607859601</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5555986822</scalar>
                           <scalar dataType="xsd:string">1.7488631939</scalar>
                           <scalar dataType="xsd:string">0.369613881</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.1696108586</scalar>
                           <scalar dataType="xsd:string">1.6908193457</scalar>
                           <scalar dataType="xsd:string">1.3874200649</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.9052964613</scalar>
                           <scalar dataType="xsd:string">1.936216162</scalar>
                           <scalar dataType="xsd:string">0.0765656047</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.6255528747</scalar>
                           <scalar dataType="xsd:string">2.0432608353</scalar>
                           <scalar dataType="xsd:string">0.8892225016</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.3068893291</scalar>
                           <scalar dataType="xsd:string">1.9756623391</scalar>
                           <scalar dataType="xsd:string">-1.2621995032</scalar>
                        </list>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.3Co.Fe.4O/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;/q3*-1;4*-2;3*+3;+2;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,69;2;3;4;1;58;59;60;61/E:3*(2,3)(4,5);4*(3,4);;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;/rA:69FeCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO/rB:s1;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c1-31-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=25GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=feco3o4_noo_6_cychex.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2tzvp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,sol</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=3,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2101,72=17,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=6,53=17/2,8</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">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">56 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="69">55.9349393 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="69">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="69">25.2200000 25.3800000 25.3800000 25.3800000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /cluster/software/Gaussian/g16_C.01/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <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:integer" dictRef="cc:natoms">69</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">69</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">69</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">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  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=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0914583307</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">CycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.016500</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.035188</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">0.1054815 0.0740922 0.0682502</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= 171991 NPrTT= 569864 LenC2= 136049 LenP2D= 288745.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Number of processors reduced to 29 by ecpmxn.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1520 RedAO= T EigKep= 1.75D-05 NBF= 1520</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1520 1.00D-06 EigRej= -1.00D+00 NBFU= 1520</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= 1666 1662 1664 1664 1666 MxSgAt= 69 MxSgA2= 69.</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">-7372.24758885250</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7372.37712634435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129537491854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28713933118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.910012986827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28257759877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004561732412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28764000885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005062410086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28806878125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000428772399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28823446437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165683121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831161248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077148114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831387951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002267021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831548728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001607770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831556126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831565563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831569116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831570394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831570963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831571441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831571954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831572137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831572253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831572295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831572286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831572284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831572281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831572287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-7373.28831572298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</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">-7373.28831572</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">8.7678</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.355962356663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.718624096056e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.261297291328e+04</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">NGot=  3355443200 LenX=  3349319120 LenY=  3346296738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</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">8.7678</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="69">Fe Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="69">57 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">0.50664 0.02455 0.02425 0.01527 0.00018 -0.00001 0.00010 0.00003 -0.00001 0.00001 0.00014 -0.00000 -0.00023 0.00002 0.00011 -0.00000 0.00011 0.00002 -0.00003 0.00001 0.00014 -0.00000 -0.00023 0.00002 0.00030 -0.00000 0.00006 0.00000 0.00001 0.00000 0.00006 0.00000 0.00028 -0.00000 0.00149 0.00375 0.00003 0.00002 0.00045 -0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00004 -0.00003 -0.00001 0.00002 0.00004 0.00155 0.00372 0.00004 0.00044 0.00003 0.00839 0.00851 -0.00020 0.05864 -0.00072 0.07309 0.07306 0.00260 0.06443 0.00316 -0.00230 0.00309 -0.00233 0.06378 0.00254</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">14.69648 5.19526 5.13144 3.23098 0.03946 -0.00539 0.02255 0.02286 -0.00296 0.00818 0.03241 -0.00241 -0.05233 0.01850 0.02428 -0.00261 0.02544 0.02113 -0.00563 0.00825 0.03222 -0.00178 -0.05246 0.01905 0.06752 -0.00202 0.01441 0.00072 0.00276 0.00253 0.01343 0.00014 0.06220 -0.00028 0.33481 0.84365 0.02866 0.02112 0.39967 -0.00696 -0.00320 0.01356 -0.00741 0.03290 -0.00900 -0.00669 -0.00745 0.01352 0.03373 0.34894 0.83602 0.03299 0.39449 0.02243 0.54189 0.55020 -0.01295 -7.10963 0.08669 -8.86101 -8.85828 -0.31480 -7.81136 -0.38306 0.27923 -0.37514 0.28305 -7.73319 -0.30836</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">5.24407 1.85380 1.83102 1.15289 0.01408 -0.00192 0.00805 0.00816 -0.00106 0.00292 0.01157 -0.00086 -0.01867 0.00660 0.00866 -0.00093 0.00908 0.00754 -0.00201 0.00294 0.01150 -0.00064 -0.01872 0.00680 0.02409 -0.00072 0.00514 0.00026 0.00098 0.00090 0.00479 0.00005 0.02219 -0.00010 0.11947 0.30104 0.01023 0.00754 0.14261 -0.00248 -0.00114 0.00484 -0.00265 0.01174 -0.00321 -0.00239 -0.00266 0.00482 0.01203 0.12451 0.29831 0.01177 0.14076 0.00800 0.19336 0.19633 -0.00462 -2.53689 0.03093 -3.16183 -3.16085 -0.11233 -2.78729 -0.13669 0.09964 -0.13386 0.10100 -2.75940 -0.11003</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">4.90222 1.73295 1.71166 1.07774 0.01316 -0.00180 0.00752 0.00762 -0.00099 0.00273 0.01081 -0.00080 -0.01745 0.00617 0.00810 -0.00087 0.00849 0.00705 -0.00188 0.00275 0.01075 -0.00060 -0.01750 0.00635 0.02252 -0.00067 0.00481 0.00024 0.00092 0.00084 0.00448 0.00005 0.02075 -0.00009 0.11168 0.28141 0.00956 0.00704 0.13332 -0.00232 -0.00107 0.00452 -0.00247 0.01097 -0.00300 -0.00223 -0.00249 0.00451 0.01125 0.11640 0.27887 0.01100 0.13159 0.00748 0.18075 0.18353 -0.00432 -2.37152 0.02892 -2.95571 -2.95480 -0.10501 -2.60559 -0.12778 0.09314 -0.12513 0.09441 -2.57952 -0.10286</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="69">-0.005247 -0.171921 -0.164370 -0.000609 0.010503 0.016070 0.004996 0.004614 0.003268 0.001997 0.001644 0.000777 0.001987 -0.001065 0.010700 0.015650 0.005079 0.004630 0.003387 0.002060 0.001737 0.000853 0.002182 -0.000948 0.009298 0.005006 0.007073 0.004650 0.006546 0.004421 0.006860 0.004442 0.008902 0.004359 -0.018587 -0.010119 -0.006938 -0.006171 -0.003544 -0.007271 -0.003266 -0.002772 -0.002556 -0.002364 -0.007292 -0.003275 -0.002525 -0.002825 -0.002380 -0.018131 -0.010054 -0.006955 -0.003434 -0.006173 0.010768 0.011513 0.010331 0.522554 -0.021415 -0.159085 -0.162230 0.010547 -0.158061 -0.013769 -0.005994 -0.013452 -0.005991 -0.157825 0.011034</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="69">-0.020666 0.132728 0.145150 0.081006 -0.005390 -0.004288 -0.001551 -0.001948 -0.002614 -0.001242 -0.001462 -0.001560 -0.004670 -0.004039 -0.005014 -0.004176 -0.001466 -0.001933 -0.002563 -0.001210 -0.001307 -0.001474 -0.004278 -0.003645 -0.007696 -0.004543 -0.004536 -0.002292 -0.003697 -0.002417 -0.004149 -0.001935 -0.006604 -0.002628 0.043842 0.016892 0.012072 0.006243 0.008334 -0.002963 -0.000439 0.000869 0.000083 -0.001080 -0.001072 0.000452 0.000705 0.001770 -0.000490 0.041034 0.014586 0.010813 0.007490 0.004304 -0.005563 -0.004604 -0.013892 -0.397049 -0.020997 0.143125 0.232892 0.010372 0.092663 0.006029 -0.008387 0.010590 -0.007700 0.045910 0.012709</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="69">0.025913 0.039193 0.019219 -0.080398 -0.005112 -0.011783 -0.003445 -0.002666 -0.000655 -0.000754 -0.000182 0.000783 0.002682 0.005105 -0.005685 -0.011473 -0.003613 -0.002697 -0.000824 -0.000850 -0.000430 0.000621 0.002096 0.004593 -0.001602 -0.000464 -0.002536 -0.002358 -0.002850 -0.002003 -0.002711 -0.002507 -0.002298 -0.001731 -0.025256 -0.006773 -0.005134 -0.000071 -0.004789 0.010234 0.003706 0.001903 0.002473 0.003445 0.008364 0.002823 0.001819 0.001056 0.002870 -0.022903 -0.004532 -0.003859 -0.004056 0.001870 -0.005205 -0.006908 0.003560 -0.125505 0.042412 0.015960 -0.070662 -0.020918 0.065398 0.007740 0.014381 0.002863 0.013691 0.111915 -0.023743</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="69">0.001311 -0.187295 0.214807 -0.001049 -0.008914 -0.014043 -0.003257 -0.002448 -0.001925 -0.001097 -0.000941 -0.000913 -0.003176 -0.002024 0.009207 0.013717 0.003443 0.002443 0.002044 0.001170 0.001193 0.001073 0.003669 0.002500 0.004855 0.009401 0.002654 0.003098 -0.000266 -0.000147 -0.003297 -0.003436 -0.006206 -0.010340 -0.027709 -0.005892 0.000332 -0.004940 -0.005440 0.000438 0.000449 0.001109 -0.000352 0.000446 -0.000323 -0.000421 0.000465 -0.001080 -0.000506 0.028020 0.005799 -0.000176 0.005448 0.004604 -0.015387 0.016603 -0.001247 0.014071 0.000560 0.120075 -0.117685 -0.010117 -0.001000 -0.004522 0.000160 0.005749 -0.000717 -0.001019 0.010136</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="69">0.028520 0.246222 0.231420 -0.002757 0.005580 0.001484 0.002601 0.000799 0.002711 0.001639 0.003839 0.002678 0.007146 0.006309 0.004653 0.000116 0.002285 0.000563 0.002563 0.001554 0.003791 0.002657 0.007044 0.006349 -0.012346 -0.012587 -0.005046 -0.002977 -0.003537 -0.001722 -0.004751 -0.002672 -0.011666 -0.011344 -0.001437 -0.002673 0.000093 -0.003519 -0.001022 -0.000037 -0.000710 -0.001237 0.000477 -0.000928 0.000201 -0.000548 0.000533 -0.000991 -0.000841 -0.004309 -0.003293 0.000043 -0.001588 -0.003972 0.015850 0.014888 -0.022325 0.409662 0.007876 -0.045027 -0.027967 -0.002403 -0.020448 0.009221 -0.004521 0.009181 -0.004476 -0.021275 -0.003539</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="69">0.001935 -0.101322 0.087520 -0.007814 -0.002692 -0.000269 -0.000930 -0.000295 -0.000847 -0.000503 -0.001291 -0.000948 -0.003445 -0.003378 0.002481 -0.000448 0.000787 0.000215 0.000909 0.000503 0.001343 0.001058 0.003819 0.003964 -0.004210 -0.008084 -0.001159 -0.001139 0.000080 0.000036 0.001406 0.001171 0.004882 0.008403 0.009820 0.011283 0.006535 0.009977 0.003386 -0.009487 -0.004665 -0.004455 -0.003719 -0.002884 0.010513 0.004951 0.003838 0.004483 0.003273 -0.016288 -0.013206 -0.007946 -0.004566 -0.010411 -0.009499 0.009348 0.001028 0.009691 0.002730 -0.466653 0.447537 -0.017190 0.253383 -0.025714 -0.003266 0.025087 0.005464 -0.251590 0.013938</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">0.8577 -0.0976 -0.5047 0.0654 0.9945 -0.0812 0.5099 0.0367 0.8594</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0222 -0.0207 0.0429</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.384 -0.359 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">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8525 0.2283 -0.4703 0.1748 0.7234 0.668 -0.4927 0.6516 -0.5767</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3579 -0.0061 0.364</vector3>
                     <vector3 dictRef="g:coupling.mhz">-45.198 -0.77 45.968</vector3>
                     <vector3 dictRef="g:coupling.g">-16.128 -0.275 16.402</vector3>
                     <vector3 dictRef="g:coupling.ten">-15.076 -0.257 15.333</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8463 -0.2818 -0.452 0.1695 -0.6619 0.7301 0.505 0.6946 0.5124</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3595 -0.0064 0.3659</vector3>
                     <vector3 dictRef="g:coupling.mhz">-45.398 -0.808 46.206</vector3>
                     <vector3 dictRef="g:coupling.g">-16.199 -0.288 16.487</vector3>
                     <vector3 dictRef="g:coupling.ten">-15.143 -0.269 15.413</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0349 0.0484 0.9982 0.9993 0.0095 -0.0354 -0.0112 0.9988 -0.0481</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0809 -5.0E-4 0.0814</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.213 -0.066 10.278</vector3>
                     <vector3 dictRef="g:coupling.g">-3.644 -0.023 3.668</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.407 -0.022 3.429</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3927 0.9174 0.065 -0.2807 0.0522 0.9584 0.8758 -0.3946 0.278</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0069 0.0163</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.261 -0.925 2.186</vector3>
                     <vector3 dictRef="g:coupling.g">-0.45 -0.33 0.78</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.421 -0.309 0.729</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">-0.2777 -0.4689 0.8385 0.3611 0.7579 0.5434 0.8902 -0.4536 0.0411</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0112 0.0233</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.469 -5.961 12.429</vector3>
                     <vector3 dictRef="g:coupling.g">-2.308 -2.127 4.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.158 -1.988 4.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.2712 0.0045 0.9625 0.3533 0.9306 0.0952 0.8953 -0.3659 0.254</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0029 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.561 -0.387 0.948</vector3>
                     <vector3 dictRef="g:coupling.g">-0.2 -0.138 0.338</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.187 -0.129 0.316</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">0.168 0.7255 0.6674 -0.2844 -0.6126 0.7375 0.9439 -0.3137 0.1034</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.486 -1.456 2.943</vector3>
                     <vector3 dictRef="g:coupling.g">-0.53 -0.52 1.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.496 -0.486 0.982</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.2753 0.961 0.0266 -0.4254 0.097 0.8998 0.8621 -0.259 0.4355</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.002 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.428 -0.272 0.7</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.097 0.25</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.091 0.233</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">0.2941 0.9558 -0.0018 -0.3883 0.1212 0.9135 0.8734 -0.268 0.4067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.842 -0.81 1.652</vector3>
                     <vector3 dictRef="g:coupling.g">-0.301 -0.289 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.27 0.551</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">-0.5577 0.2627 0.7874 0.3428 0.9368 -0.0697 0.7559 -0.231 0.6125</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0017 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.447 -0.229 0.677</vector3>
                     <vector3 dictRef="g:coupling.g">-0.16 -0.082 0.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.077 0.226</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">-0.4683 0.5783 0.668 0.5575 0.78 -0.2844 0.6855 -0.2392 0.6877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.022 -0.996 2.018</vector3>
                     <vector3 dictRef="g:coupling.g">-0.365 -0.355 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.341 -0.332 0.673</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.1564 0.956 0.2483 0.7353 0.0552 -0.6755 0.6594 -0.2882 0.6943</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0048 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.816 -0.646 1.463</vector3>
                     <vector3 dictRef="g:coupling.g">-0.291 -0.231 0.522</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.272 -0.216 0.488</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">-0.2088 0.8836 0.4191 0.835 0.3842 -0.3939 0.5091 -0.2676 0.818</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.005 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.755 -2.653 5.408</vector3>
                     <vector3 dictRef="g:coupling.g">-0.983 -0.947 1.93</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.919 -0.885 1.804</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">-0.3915 0.912 -0.122 -0.2632 0.016 0.9646 0.8817 0.4098 0.2338</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 -0.0069 0.0162</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.248 -0.928 2.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.445 -0.331 0.776</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.416 -0.309 0.726</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">-0.2669 0.5273 0.8066 -0.3687 0.7175 -0.591 0.8904 0.4552 -0.0029</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.0109 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.298 -5.793 12.091</vector3>
                     <vector3 dictRef="g:coupling.g">-2.247 -2.067 4.314</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.101 -1.932 4.033</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.2542 0.0422 0.9662 -0.3591 0.9235 -0.1348 0.898 0.3812 0.2196</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0029 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.561 -0.392 0.953</vector3>
                     <vector3 dictRef="g:coupling.g">-0.2 -0.14 0.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.187 -0.131 0.318</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">-0.177 0.6963 -0.6956 -0.2695 0.6455 0.7146 0.9466 0.314 0.0734</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0027 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.477 -1.448 2.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.527 -0.517 1.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.493 -0.483 0.976</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">-0.2668 0.9605 -0.0796 -0.4148 -0.0398 0.909 0.8699 0.2756 0.409</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.002 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.43 -0.273 0.703</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.097 0.251</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.091 0.235</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">-0.2834 0.9574 -0.0561 -0.381 -0.0587 0.9227 0.8801 0.2829 0.3814</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.846 -0.813 1.659</vector3>
                     <vector3 dictRef="g:coupling.g">-0.302 -0.29 0.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.282 -0.271 0.553</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">-0.5519 -0.207 0.8078 -0.3371 0.9414 0.0109 0.7628 0.2663 0.5893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0017 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.451 -0.231 0.682</vector3>
                     <vector3 dictRef="g:coupling.g">-0.161 -0.082 0.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.151 -0.077 0.228</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">-0.4765 -0.5189 0.7097 -0.5396 0.8099 0.2298 0.6941 0.2735 0.6659</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.033 -1.008 2.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.369 -0.36 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.345 -0.336 0.681</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">-0.1642 0.9408 -0.2965 0.7254 -0.0885 -0.6826 0.6685 0.3272 0.6679</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0049 0.011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.821 -0.657 1.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.293 -0.234 0.527</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.274 -0.219 0.493</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.2193 0.8479 -0.4826 0.8268 -0.4241 -0.3694 0.5179 0.3181 0.7941</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0051 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.804 -2.703 5.507</vector3>
                     <vector3 dictRef="g:coupling.g">-1.0 -0.965 1.965</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.935 -0.902 1.837</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">0.3149 0.5994 0.7359 -0.4935 0.7657 -0.4125 0.8108 0.2333 -0.5369</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0086 0.0189</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.384 -1.148 2.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.494 -0.41 0.904</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.462 -0.383 0.845</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.2478 0.5992 0.7613 -0.6721 0.6723 -0.3104 0.6977 0.4347 -0.5694</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 -0.0102 0.0211</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.829 -5.447 11.276</vector3>
                     <vector3 dictRef="g:coupling.g">-2.08 -1.944 4.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.944 -1.817 3.761</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">-0.1634 0.9792 0.1202 0.4022 -0.0451 0.9145 0.9009 0.1978 -0.3864</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.687 -0.63 1.318</vector3>
                     <vector3 dictRef="g:coupling.g">-0.245 -0.225 0.47</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.229 -0.21 0.44</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.3077 0.9412 0.1398 0.3528 -0.0236 0.9354 0.8837 0.3371 -0.3248</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0035 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.854 -1.842 3.695</vector3>
                     <vector3 dictRef="g:coupling.g">-0.661 -0.657 1.319</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.618 -0.614 1.233</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">0.3176 0.0261 0.9479 0.0147 0.9994 -0.0325 0.9481 -0.0243 -0.317</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0037 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.541 -0.497 1.038</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 -0.177 0.37</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.18 -0.166 0.346</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.244 0.0263 0.9694 0.0137 0.9994 -0.0306 0.9697 -0.0208 -0.2435</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0024 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.3 -1.291 2.591</vector3>
                     <vector3 dictRef="g:coupling.g">-0.464 -0.461 0.925</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.434 -0.431 0.864</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">0.1899 0.963 -0.1911 0.4037 0.1008 0.9093 0.895 -0.2498 -0.3696</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.681 -0.626 1.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.243 -0.223 0.466</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.227 -0.209 0.436</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.3287 0.9199 -0.214 0.3555 0.0894 0.9304 0.875 -0.3818 -0.2977</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0034 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.833 -1.822 3.655</vector3>
                     <vector3 dictRef="g:coupling.g">-0.654 -0.65 1.304</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.611 -0.608 1.219</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">0.3012 -0.5448 0.7826 0.5133 0.7843 0.3484 0.8036 -0.2968 -0.5159</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.0085 0.0187</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.367 -1.14 2.507</vector3>
                     <vector3 dictRef="g:coupling.g">-0.488 -0.407 0.895</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.456 -0.38 0.836</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.255 -0.5221 0.8139 0.6823 0.6936 0.2312 0.6852 -0.4963 -0.5331</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.01 0.0207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.697 -5.334 11.031</vector3>
                     <vector3 dictRef="g:coupling.g">-2.033 -1.903 3.936</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.9 -1.779 3.679</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">0.7994 0.3623 -0.4792 0.4885 0.0723 0.8696 -0.3497 0.9292 0.1192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0303 -0.0252 0.0555</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.064 -3.388 7.452</vector3>
                     <vector3 dictRef="g:coupling.g">-1.45 -1.209 2.659</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.356 -1.13 2.486</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.7529 -0.1017 0.6502 -0.6291 -0.4014 0.6656 -0.1933 0.9102 0.3662</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0111 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.561 -1.483 3.044</vector3>
                     <vector3 dictRef="g:coupling.g">-0.557 -0.529 1.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.521 -0.495 1.015</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.045 -0.3195 0.9465 0.9989 -0.001 -0.0478 0.0162 0.9476 0.3191</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0069 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.914 -3.704 7.618</vector3>
                     <vector3 dictRef="g:coupling.g">-1.397 -1.322 2.718</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.306 -1.236 2.541</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">0.9518 0.3041 0.0402 0.1414 -0.5514 0.8222 -0.2722 0.7769 0.5678</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0074 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.214 -3.931 8.145</vector3>
                     <vector3 dictRef="g:coupling.g">-1.504 -1.403 2.906</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.406 -1.311 2.717</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">0.6642 0.4039 -0.629 0.6603 0.0777 0.747 -0.3506 0.9115 0.2151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0053 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.14 -2.849 5.989</vector3>
                     <vector3 dictRef="g:coupling.g">-1.12 -1.017 2.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.047 -0.95 1.998</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">-0.4136 0.8088 0.418 0.9104 0.3622 0.2001 -0.0105 -0.4633 0.8862</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0071 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.086 -0.953 2.039</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.34 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.318 0.68</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">0.0793 0.8323 0.5487 0.9934 -0.1118 0.0261 -0.0831 -0.543 0.8356</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.466 -0.448 0.913</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.16 0.326</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.149 0.305</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.2522 0.7528 0.608 0.9503 0.0742 0.3023 -0.1825 -0.654 0.7341</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.654 -1.643 3.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.59 -0.586 1.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.552 -0.548 1.1</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">0.1296 0.807 0.5762 0.9887 -0.0607 -0.1374 0.0759 -0.5874 0.8057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.403 -1.388 2.79</vector3>
                     <vector3 dictRef="g:coupling.g">-0.5 -0.495 0.996</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.468 -0.463 0.931</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">0.9706 0.1195 0.2091 -0.197 0.8934 0.4039 -0.1386 -0.4332 0.8906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.339 -1.325 2.664</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.473 0.95</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.442 0.888</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">0.442 0.7531 -0.4873 0.897 -0.3709 0.2404 -3.0E-4 0.5434 0.8395</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0071 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.082 -0.953 2.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.386 -0.34 0.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.361 -0.318 0.679</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">-0.0688 0.7804 -0.6215 0.9953 0.0966 0.011 -0.0686 0.6178 0.7833</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.463 -0.446 0.909</vector3>
                     <vector3 dictRef="g:coupling.g">-0.165 -0.159 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.149 0.303</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.0942 0.7584 -0.6449 0.9914 0.0122 -0.1305 0.0911 0.6517 0.753</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.396 -1.381 2.777</vector3>
                     <vector3 dictRef="g:coupling.g">-0.498 -0.493 0.991</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.466 -0.461 0.926</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">-0.2214 -0.6877 0.6914 0.9618 -0.0368 0.2714 -0.1612 0.7251 0.6695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.646 -1.635 3.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.587 -0.583 1.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.549 -0.545 1.094</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">0.9596 -0.1476 0.2396 0.2487 0.8434 -0.4762 -0.1318 0.5166 0.846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.341 -1.327 2.667</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.473 0.952</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.443 0.89</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">0.7926 -0.4136 -0.448 0.4939 0.0048 0.8695 0.3574 0.9105 -0.2081</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0303 -0.0254 0.0558</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.068 -3.414 7.482</vector3>
                     <vector3 dictRef="g:coupling.g">-1.452 -1.218 2.67</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.357 -1.139 2.496</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">0.7668 0.1453 0.6252 -0.6101 0.4676 0.6396 0.1994 0.8719 -0.4472</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.011 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.562 -1.482 3.044</vector3>
                     <vector3 dictRef="g:coupling.g">-0.557 -0.529 1.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.521 -0.494 1.015</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.0802 0.4003 0.9129 0.9967 -0.0245 -0.0768 -0.0084 0.916 -0.401</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.007 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.916 -3.71 7.626</vector3>
                     <vector3 dictRef="g:coupling.g">-1.397 -1.324 2.721</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.306 -1.238 2.544</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">0.6461 -0.4683 -0.6027 0.6731 -0.0227 0.7392 0.3599 0.8833 -0.3006</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0054 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.149 -2.861 6.01</vector3>
                     <vector3 dictRef="g:coupling.g">-1.123 -1.021 2.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.05 -0.954 2.005</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">0.9479 -0.3148 0.0498 0.1652 0.6191 0.7678 0.2725 0.7195 -0.6388</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0074 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.221 -3.938 8.159</vector3>
                     <vector3 dictRef="g:coupling.g">-1.506 -1.405 2.911</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.408 -1.313 2.721</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">-0.4791 0.0973 0.8724 0.4428 0.8849 0.1445 0.7579 -0.4555 0.467</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 -0.0148 0.0298</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.577 -0.571 1.149</vector3>
                     <vector3 dictRef="g:coupling.g">-0.206 -0.204 0.41</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.193 -0.191 0.383</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.3172 -0.2968 0.9007 -0.5592 0.8256 0.0751 0.7659 0.4799 0.4278</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0152 -0.015 0.0302</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.587 -0.579 1.166</vector3>
                     <vector3 dictRef="g:coupling.g">-0.21 -0.206 0.416</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.196 -0.193 0.389</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.6524 0.0199 0.7577 0.0152 0.9991 -0.0393 0.7578 -0.0371 -0.6515</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0156 -0.014 0.0296</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.603 -0.538 1.141</vector3>
                     <vector3 dictRef="g:coupling.g">-0.215 -0.192 0.407</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.201 -0.179 0.381</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.0018 0.9993 -0.0383 -0.4359 0.0352 0.8993 0.9 0.0151 0.4357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3974 -0.3237 0.7211</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.755 23.423 -52.178</vector3>
                     <vector3 dictRef="g:coupling.g">10.261 8.358 -18.618</vector3>
                     <vector3 dictRef="g:coupling.ten">9.592 7.813 -17.405</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9788 -0.1715 -0.1117 0.1653 0.9842 -0.0628 0.1207 0.043 0.9918</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0224 -0.0211 0.0435</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.622 1.525 -3.147</vector3>
                     <vector3 dictRef="g:coupling.g">0.579 0.544 -1.123</vector3>
                     <vector3 dictRef="g:coupling.ten">0.541 0.509 -1.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1953 0.6634 0.7224 0.9671 0.0079 0.2542 0.1629 0.7483 -0.6431</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4004 -0.1699 0.5703</vector3>
                     <vector3 dictRef="g:coupling.mhz">28.972 12.296 -41.269</vector3>
                     <vector3 dictRef="g:coupling.g">10.338 4.388 -14.726</vector3>
                     <vector3 dictRef="g:coupling.ten">9.664 4.102 -13.766</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1992 -0.5897 0.7826 0.9682 0.0049 0.2501 -0.1514 0.8076 0.57</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4008 -0.1701 0.5708</vector3>
                     <vector3 dictRef="g:coupling.mhz">29.0 12.305 -41.305</vector3>
                     <vector3 dictRef="g:coupling.g">10.348 4.391 -14.739</vector3>
                     <vector3 dictRef="g:coupling.ten">9.673 4.105 -13.778</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1606 0.4245 0.8911 0.8138 0.4539 -0.3629 -0.5585 0.7834 -0.2726</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0295 0.006 0.0236</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.138 -0.432 -1.705</vector3>
                     <vector3 dictRef="g:coupling.g">0.763 -0.154 -0.608</vector3>
                     <vector3 dictRef="g:coupling.ten">0.713 -0.144 -0.569</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5012 -0.5847 0.6379 0.8648 0.3641 -0.3457 -0.0301 0.7249 0.6881</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1829 -0.1503 0.3332</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.236 10.876 -24.112</vector3>
                     <vector3 dictRef="g:coupling.g">4.723 3.881 -8.604</vector3>
                     <vector3 dictRef="g:coupling.ten">4.415 3.628 -8.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5167 0.5459 0.6596 0.8328 0.4993 0.2392 0.1988 -0.6729 0.7126</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0208 -0.0138 0.0346</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.502 1.001 -2.503</vector3>
                     <vector3 dictRef="g:coupling.g">0.536 0.357 -0.893</vector3>
                     <vector3 dictRef="g:coupling.ten">0.501 0.334 -0.835</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2179 0.9599 0.1766 0.9547 -0.2471 0.1655 -0.2025 -0.1325 0.9703</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0068 0.0158</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.648 0.493 -1.141</vector3>
                     <vector3 dictRef="g:coupling.g">0.231 0.176 -0.407</vector3>
                     <vector3 dictRef="g:coupling.ten">0.216 0.165 -0.381</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5254 -0.4717 0.7081 0.8239 -0.4897 0.2852 0.2122 0.7332 0.646</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0207 -0.0137 0.0344</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.495 0.991 -2.486</vector3>
                     <vector3 dictRef="g:coupling.g">0.534 0.354 -0.887</vector3>
                     <vector3 dictRef="g:coupling.ten">0.499 0.33 -0.829</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.155 0.9533 -0.2593 0.9671 0.2 0.1574 -0.2019 0.2264 0.9529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0069 0.0159</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.656 0.497 -1.153</vector3>
                     <vector3 dictRef="g:coupling.g">0.234 0.177 -0.411</vector3>
                     <vector3 dictRef="g:coupling.ten">0.219 0.166 -0.385</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5058 0.6384 0.5801 0.8621 -0.3985 -0.3132 -0.0312 -0.6585 0.7519</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1835 -0.1496 0.3331</vector3>
                     <vector3 dictRef="g:coupling.mhz">13.279 10.827 -24.105</vector3>
                     <vector3 dictRef="g:coupling.g">4.738 3.863 -8.601</vector3>
                     <vector3 dictRef="g:coupling.ten">4.429 3.611 -8.041</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT136328.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Dec  2 03:25:33 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a68"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.2933753669</scalar>
                           <scalar dataType="xsd:string">-1.5415588492</scalar>
                           <scalar dataType="xsd:string">2.9792940543</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a69"/>
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                           <scalar dataType="xsd:string">-0.9389669176</scalar>
                           <scalar dataType="xsd:string">-2.6995872497</scalar>
                           <scalar dataType="xsd:string">1.464985799</scalar>
                        </list>
                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
