<?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-NODO01</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">NSF</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">coments</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jun-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">58</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">58</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">106</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">107</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">545</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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H31BIN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H31BIN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</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">wB97xD/Def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
               <atomArray>
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                        id="a1"
                        x3="0.10136"
                        y3="1.45999"
                        z3="-0.60816"/>
                  <atom elementType="C"
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                        x3="-1.64683"
                        y3="2.29064"
                        z3="0.51517"/>
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                        x3="-2.1306"
                        y3="1.60019"
                        z3="-0.54888"/>
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                        x3="-2.16116"
                        y3="2.82968"
                        z3="1.30463"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.15064"
                        y3="1.41166"
                        z3="-0.86804"/>
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                        x3="1.59433"
                        y3="1.10581"
                        z3="-1.05126"/>
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                        x3="2.37287"
                        y3="1.96753"
                        z3="-0.69357"/>
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                        x3="-0.27339"
                        y3="2.19008"
                        z3="0.46165"/>
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                        x3="-1.04127"
                        y3="1.09738"
                        z3="-1.22419"/>
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                        x3="-1.1038"
                        y3="0.25482"
                        z3="-2.40488"/>
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                        x3="-0.79886"
                        y3="0.81746"
                        z3="-3.29711"/>
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                        y3="2.72814"
                        z3="1.44159"/>
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                        z3="1.82798"/>
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                        x3="1.65468"
                        y3="0.83653"
                        z3="-2.23366"/>
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                        x3="2.11734"
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                        z3="0.12361"/>
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                        z3="2.51933"/>
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                        z3="4.0085"/>
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                        z3="5.07202"/>
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                        y3="0.10056"
                        z3="3.83381"/>
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                        x3="-2.10863"
                        y3="-3.17591"
                        z3="3.01009"/>
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                        x3="-1.02869"
                        y3="-2.95531"
                        z3="3.00208"/>
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                        x3="-2.28754"
                        y3="-3.83016"
                        z3="3.88918"/>
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                        id="a28"
                        x3="-2.3563"
                        y3="-3.77766"
                        z3="2.12017"/>
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                        x3="-2.54981"
                        y3="-0.24843"
                        z3="-2.57037"/>
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                        id="a30"
                        x3="-2.93494"
                        y3="-1.46309"
                        z3="-2.00336"/>
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                        id="a31"
                        x3="-3.47481"
                        y3="0.51082"
                        z3="-3.2881"/>
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                        id="a32"
                        x3="-4.24519"
                        y3="-1.91854"
                        z3="-2.15267"/>
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                        id="a33"
                        x3="-2.20632"
                        y3="-2.06145"
                        z3="-1.4374"/>
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                        id="a34"
                        x3="-4.7846"
                        y3="0.05519"
                        z3="-3.43773"/>
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                        id="a35"
                        x3="-3.17091"
                        y3="1.46847"
                        z3="-3.73513"/>
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                        id="a36"
                        x3="-5.16995"
                        y3="-1.15939"
                        z3="-2.86965"/>
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                        id="a37"
                        x3="-4.54875"
                        y3="-2.8760"
                        z3="-1.70517"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.51384"
                        y3="0.65333"
                        z3="-4.00333"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.20262"
                        y3="-1.51829"
                        z3="-2.98757"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.15334"
                        y3="3.35171"
                        z3="2.59549"/>
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                        id="a41"
                        x3="-0.45793"
                        y3="2.59141"
                        z3="3.72438"/>
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                        id="a42"
                        x3="-0.58024"
                        y3="4.67757"
                        z3="2.51141"/>
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                        id="a43"
                        x3="-1.18836"
                        y3="3.15666"
                        z3="4.77006"/>
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                        id="a44"
                        x3="-0.12134"
                        y3="1.54666"
                        z3="3.79109"/>
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                        x3="-1.3109"
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                        z3="3.55667"/>
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                        x3="-0.34001"
                        y3="5.27682"
                        z3="1.6212"/>
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                        x3="-1.61465"
                        y3="4.48211"
                        z3="4.68626"/>
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                        z3="5.6602"/>
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                        z3="3.4907"/>
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                        z3="5.51025"/>
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                        x3="-0.16485"
                        y3="-0.95207"
                        z3="-2.22216"/>
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                        x3="0.84667"
                        y3="-0.64541"
                        z3="-2.38852"/>
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                        x3="-0.26302"
                        y3="-1.3329"
                        z3="-1.22706"/>
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                        id="a54"
                        x3="-0.42582"
                        y3="-1.71646"
                        z3="-2.92395"/>
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                        id="a55"
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                        y3="3.7995"
                        z3="0.79734"/>
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                        z3="0.01282"/>
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                        z3="1.53761"/>
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                        id="a58"
                        x3="2.42833"
                        y3="3.33485"
                        z3="0.39398"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a55" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
               </bondArray>
               <formula concise="C23H31BIN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">441.97496999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H22BIN2.C4H9/c1-15(17-9-5-3-6-10-17)22-13-14-23(19(22)20-21)16(2)18-11-7-4-8-12-18;1-4(2)3/h3-16H,20H2,1-2H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:51,55,36,47,32,34,43,45,30,31,41,42,3,2,10,12,29,40,1,6,15,9,8;17,21,25,16/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(22,23);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.4;4.3/rA:58nC3C3C3HHB4HNNCHCHHIC3CHHHCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s8;s12;s6;s6;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s10;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s12;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s10;s51;s51;s51;s12;s55;s55;s55;/rC:.1014,1.46,-.6082;-1.6468,2.2906,.5152;-2.1306,1.6002,-.5489;-2.1612,2.8297,1.3046;-3.1506,1.4117,-.868;1.5943,1.1058,-1.0513;2.3729,1.9675,-.6936;-.2734,2.1901,.4617;-1.0413,1.0974,-1.2242;-1.1038,.2548,-2.4049;-.7989,.8175,-3.2971;.6537,2.7281,1.4416;1.287,1.9181,1.828;1.6547,.8365,-2.2337;2.1173,-.8078,.1236;-2.923,-1.9261,3.0884;-4.3603,-1.9759,2.6821;-4.5081,-2.5668,1.762;-4.9929,-2.4537,3.4598;-4.7768,-.9681,2.5193;-2.462,-.8436,4.0085;-2.6264,-1.1161,5.072;-1.3798,-.6591,3.9011;-3.0019,.1006,3.8338;-2.1086,-3.1759,3.0101;-1.0287,-2.9553,3.0021;-2.2875,-3.8302,3.8892;-2.3563,-3.7777,2.1202;-2.5498,-.2484,-2.5704;-2.9349,-1.4631,-2.0034;-3.4748,.5108,-3.2881;-4.2452,-1.9185,-2.1527;-2.2063,-2.0614,-1.4374;-4.7846,.0552,-3.4377;-3.1709,1.4685,-3.7351;-5.17,-1.1594,-2.8697;-4.5488,-2.876,-1.7052;-5.5138,.6533,-4.0033;-6.2026,-1.5183,-2.9876;-.1533,3.3517,2.5955;-.4579,2.5914,3.7244;-.5802,4.6776,2.5114;-1.1884,3.1567,4.7701;-.1213,1.5467,3.7911;-1.3109,5.2425,3.5567;-.34,5.2768,1.6212;-1.6146,4.4821,4.6863;-1.428,2.5572,5.6602;-1.6475,6.2874,3.4907;-2.1905,4.9277,5.5103;-.1648,-.9521,-2.2222;.8467,-.6454,-2.3885;-.263,-1.3329,-1.2271;-.4258,-1.7165,-2.924;1.553,3.7995,.7973;1.0163,4.2909,.0128;1.839,4.5172,1.5376;2.4283,3.3348,.394;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/usr/local/CompChem/Gaussian/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=e6_tBuI_add2.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=e6_tBuI_add2.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput</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=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</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//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=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3</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=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//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=110/2</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">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">12 12 12 1 1 11 1 14 14 12 1 12 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 1 1 3 1 2 2 0 1 0 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 2 2 2 3 3 6 6 6 8 9 10 10 10 12 12 12 16 16 16 17 17 17 21 21 21 23 25 25 25 29 29 30 30 31 31 32 32 34 34 36 40 40 41 41 42 42 43 43 45 45 47 51 51 51 55 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">6 8 9 3 4 8 5 9 7 14 15 12 10 11 29 51 13 40 55 17 21 25 18 19 20 22 23 24 44 26 27 28 30 31 32 33 34 35 36 37 36 38 39 41 42 43 44 45 46 47 48 47 49 50 52 53 54 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.5971 1.3483 1.3478 1.3576 1.0855 1.3782 1.0853 1.3768 1.2152 1.2142 2.3056 1.4523 1.4518 1.098 1.54 1.54 1.0984 1.54 1.54 1.4944 1.4936 1.4938 1.1034 1.1105 1.1026 1.1101 1.103 1.1016 2.5419 1.1023 1.1103 1.1024 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 1.07 1.07 1.07 1.07 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">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|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|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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">6 6 8 3 3 4 2 2 5 1 1 1 7 7 14 1 1 2 1 1 3 9 9 9 11 11 29 8 8 8 13 13 40 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 21 16 16 16 26 26 27 10 10 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 12 12 41 40 40 43 40 40 45 41 41 47 23 42 42 47 43 43 45 10 10 10 52 52 53 12 12 12 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 23 25 25 25 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 41 41 41 42 42 42 43 43 43 44 45 45 45 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">8 9 9 4 8 8 5 9 9 7 14 15 14 15 15 2 12 12 3 10 10 11 29 51 29 51 51 13 40 55 40 55 55 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 44 26 27 28 27 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 41 42 42 43 44 44 45 46 46 47 48 48 41 47 49 49 45 50 50 52 53 54 53 54 54 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">126.8725 127.3025 105.8247 130.8241 106.7135 122.4572 130.8266 106.7528 122.4085 111.0988 111.4583 104.7583 114.3355 107.0525 107.511 110.3234 123.9559 125.6554 110.3851 124.3565 125.2233 110.578 108.5103 109.3939 109.9319 109.188 109.2171 109.4015 108.7288 110.3792 109.7046 108.8743 109.741 119.243 118.8269 118.0583 111.9273 111.8284 111.9006 106.0916 108.4069 106.3458 111.5074 111.3511 111.85 106.2366 106.8407 108.7865 129.4283 111.5343 111.3256 112.1178 106.3524 108.8738 106.3365 120.0128 119.993 119.9942 120.0086 120.0105 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 120.0047 120.0113 119.984 120.0 120.008 119.992 120.0128 119.993 119.9942 120.0086 120.0105 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 132.4935 120.0047 120.0113 119.984 120.0 120.008 119.992 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">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|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|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|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="140">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">8 8 8 9 9 9 6 6 9 9 6 6 8 8 4 4 8 8 3 3 4 4 2 2 5 5 1 1 1 2 2 2 1 1 1 3 3 3 9 9 11 11 51 51 9 9 9 11 11 11 29 29 29 8 8 13 13 55 55 8 8 8 13 13 13 40 40 40 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 16 22 24 21 10 10 31 31 10 10 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 12 12 42 42 12 12 41 41 40 40 44 44 40 43 40 40 46 46 41 41 48 48 42 42 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">6 6 6 6 6 6 8 8 8 8 9 9 9 9 3 3 3 3 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 29 29 29 29 29 29 51 51 51 51 51 51 51 51 51 40 40 40 40 40 40 55 55 55 55 55 55 55 55 55 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 23 23 23 44 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 41 41 41 41 42 42 42 42 43 43 43 43 44 44 45 45 45 45 47 47 47 47 47 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">7 14 15 7 14 15 2 12 2 12 3 10 3 10 5 9 5 9 1 12 1 12 1 10 1 10 13 40 55 13 40 55 11 29 51 11 29 51 30 31 30 31 30 31 52 53 54 52 53 54 52 53 54 41 42 41 42 41 42 56 57 58 56 57 58 56 57 58 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 44 44 44 41 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 43 44 43 44 45 46 45 46 47 48 47 48 23 23 47 49 47 49 45 50 45 50 43 50 43 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">-28.5706 -157.3446 86.687 151.1989 22.4249 -93.5436 179.5731 -3.2218 -0.2363 176.9688 -179.5993 2.4598 0.209 -177.7318 -0.4784 -179.2105 178.6896 -0.0425 0.176 -176.9708 179.4298 2.2831 -0.1044 177.8147 -178.968 -1.0489 -53.4422 -173.2348 66.3397 123.3317 3.5391 -116.8863 -74.9824 164.3739 45.3061 107.3805 -13.2631 -132.331 -91.947 88.0717 147.0101 -32.9712 27.2321 -152.7492 -77.579 42.421 162.421 43.5558 163.5558 -76.4442 163.7915 -76.2084 43.7915 93.087 -86.8943 -26.5169 153.5018 -146.0939 33.9248 30.5899 150.59 -89.4101 150.6895 -89.3105 30.6895 -89.2267 30.7733 150.7733 160.019 -81.0926 38.1018 -42.5449 76.3436 -164.462 85.1068 -156.4219 -34.4646 -72.5017 45.9696 167.9269 160.8844 -80.4974 38.4892 -41.4122 77.206 -163.8074 136.7271 -101.6833 13.0118 -7.639 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 0.0323 -179.9729 179.9532 -0.052 0.0131 -179.9995 -179.9563 0.0311 0.0149 179.9892 -179.9798 -0.0055 -0.0376 179.9881 179.975 0.0007 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 0.0323 -179.9729 179.9532 -0.052 -115.8444 64.2347 0.0131 -179.9995 -179.9563 0.0311 0.0149 179.9892 -179.9798 -0.0056 -0.0376 179.9881 179.975 0.0007</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">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|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|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|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|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|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|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="g:primbasis">
                  <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>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">573</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">545</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">934</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">573</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2729.1192178787</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
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               <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">One-electron integral symmetry used in STVInt</array>
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               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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                  <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 62 out of a maximum of 314</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"
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                            dictRef=""
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                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-7.33039564e-09</scalar>
                     </list>
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                  <module cmlx:templateRef="l103.deltas">
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                     </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">0.000034 0.000004 0.001468 0.000346</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">-6.266018e-09</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="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 2 2 2 3 3 6 6 6 8 9 10 10 10 12 12 12 16 16 16 17 17 17 21 21 21 23 25 25 25 29 29 30 30 31 31 32 32 34 34 36 40 40 41 41 42 42 43 43 45 45 47 51 51 51 55 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">6 8 9 3 4 8 5 9 7 14 15 12 10 11 29 51 13 40 55 17 21 25 18 19 20 22 23 24 44 26 27 28 30 31 32 33 34 35 36 37 36 38 39 41 42 43 44 45 46 47 48 47 49 50 52 53 54 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.6018 1.3499 1.3492 1.3554 1.0851 1.3785 1.0855 1.3776 1.2145 1.2146 2.3069 1.4747 1.4717 1.0975 1.5207 1.521 1.0961 1.5187 1.5242 1.4935 1.4917 1.494 1.1037 1.1108 1.1019 1.11 1.1041 1.1 2.6394 1.1022 1.1102 1.1022 1.3959 1.4011 1.3967 1.0915 1.3907 1.0939 1.3917 1.0922 1.3964 1.0921 1.0921 1.399 1.3984 1.3923 1.094 1.3948 1.0927 1.3944 1.0919 1.3935 1.0922 1.0921 1.0982 1.1001 1.0989 1.1003 1.0988 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">6 6 8 3 3 4 2 2 5 1 1 1 7 7 14 1 1 2 1 1 3 9 9 9 11 11 29 8 8 8 13 13 40 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 21 16 16 16 26 26 27 10 10 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 12 12 41 40 40 43 40 40 45 41 41 47 23 42 42 47 43 43 45 10 10 10 52 52 53 12 12 12 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 23 25 25 25 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 41 41 41 42 42 42 43 43 43 44 45 45 45 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">8 9 9 4 8 8 5 9 9 7 14 15 14 15 15 2 12 12 3 10 10 11 29 51 29 51 51 13 40 55 40 55 55 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 44 26 27 28 27 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 41 42 42 43 44 44 45 46 46 47 48 48 41 47 49 49 45 50 50 52 53 54 53 54 54 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">126.9533 127.3311 105.7142 130.7814 106.8087 122.3914 131.0677 106.7717 122.1598 111.864 112.0165 104.9519 112.8486 107.3568 107.2613 110.3044 124.9082 124.7626 110.3998 125.7041 123.8429 104.6852 108.9645 110.1018 107.9871 108.3321 116.1342 104.6223 110.1679 109.8499 107.6317 108.4144 115.5468 120.1619 118.9175 117.6408 111.8462 111.9888 111.7602 106.073 108.3357 106.5087 111.856 111.1757 112.6353 105.8794 106.7464 108.197 126.0066 111.409 111.3847 112.231 106.5701 108.3774 106.5765 122.8014 118.3772 118.8162 120.5106 120.286 119.2027 120.7765 119.2429 119.9806 120.2346 119.6501 120.1152 120.0186 119.8619 120.1188 119.643 120.1924 120.1641 118.6945 122.3747 118.9141 120.5794 119.3313 120.0816 120.5653 120.3198 119.1137 120.1536 119.6385 120.2077 91.53 120.0805 119.7779 120.1406 119.7009 120.1936 120.1044 109.265 111.9322 110.1234 107.9864 108.5378 108.9136 112.0456 110.0678 109.6301 108.3771 108.0202 108.6144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">8 8 8 9 9 9 6 6 9 9 6 6 8 8 4 4 8 8 3 3 4 4 2 2 5 5 1 1 1 2 2 2 1 1 1 3 3 3 9 9 11 11 51 51 9 9 9 11 11 11 29 29 29 8 8 13 13 55 55 8 8 8 13 13 13 40 40 40 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 16 22 24 21 10 10 31 31 10 10 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 12 12 42 42 12 12 41 41 40 40 44 44 40 43 40 40 46 46 41 41 48 48 42 42 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">6 6 6 6 6 6 8 8 8 8 9 9 9 9 3 3 3 3 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 29 29 29 29 29 29 51 51 51 51 51 51 51 51 51 40 40 40 40 40 40 55 55 55 55 55 55 55 55 55 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 23 23 23 44 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 41 41 41 41 42 42 42 42 43 43 43 43 44 44 45 45 45 45 47 47 47 47 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">7 14 15 7 14 15 2 12 2 12 3 10 3 10 5 9 5 9 1 12 1 12 1 10 1 10 13 40 55 13 40 55 11 29 51 11 29 51 30 31 30 31 30 31 52 53 54 52 53 54 52 53 54 41 42 41 42 41 42 56 57 58 56 57 58 56 57 58 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 44 44 44 41 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 43 44 43 44 45 46 45 46 47 48 47 48 23 23 47 49 47 49 45 50 45 50 43 50 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">-26.5879 -154.4353 89.5073 153.9213 26.074 -89.9835 -179.8389 1.9029 -0.2596 -178.5178 179.6446 2.2226 0.0674 -177.3546 1.5909 -178.7245 -179.9836 -0.299 0.3552 178.6164 178.9433 -2.7954 0.149 177.6285 179.8681 -2.6523 -15.1746 -130.5982 101.0102 166.8139 51.3903 -77.0012 -12.5935 -127.9094 103.6477 170.3161 55.0001 -73.4427 -113.6946 65.4674 133.1392 -47.6989 11.2931 -169.5449 -59.0864 60.4751 -178.2137 54.8455 174.407 -64.2818 176.5087 -63.9298 57.3815 86.3629 -92.1343 -27.1482 154.3546 -148.4329 33.0699 59.0627 179.7304 -60.857 172.8328 -66.4995 52.9131 -66.3052 54.3625 173.7751 157.1419 -83.9394 35.4767 -43.7853 75.1334 -165.4505 96.7705 -145.0955 -23.4689 -62.5632 55.5708 177.1975 160.9639 -80.1869 39.2224 -39.4383 79.4109 -161.1798 174.9509 -63.3625 50.7701 -20.953 178.987 -1.314 -0.1714 179.5275 -179.0055 1.0355 0.1905 -179.7685 0.0099 179.8887 -179.6923 0.1866 -0.0474 -179.7492 179.9114 0.2096 0.1357 179.8914 -179.7427 0.013 -0.1169 -179.8727 179.5841 -0.1717 -177.8818 1.1139 0.6683 179.664 177.5989 -2.8001 -0.8952 178.7058 0.0083 179.8287 -178.9798 0.8406 -89.312 89.6888 0.4464 -179.9275 -179.1594 0.4667 -0.4677 179.9137 179.7129 0.0943 0.2416 179.8606 -179.383</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0514971078</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H31BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.118871"
                                 y3="1.187086"
                                 z3="-1.1794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.758888"
                                 y3="-0.935643"
                                 z3="-1.483418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.587781"
                                 y3="-0.883407"
                                 z3="-1.646891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-1.448245"
                                 y3="-1.772489"
                                 z3="-1.536447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="1.307071"
                                 y3="-1.666559"
                                 z3="-1.864068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="-0.150257"
                                 y3="2.758815"
                                 z3="-0.897598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.213756"
                                 y3="3.242088"
                                 z3="-1.23233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.173089"
                                 y3="0.346632"
                                 z3="-1.194443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.960301"
                                 y3="0.427998"
                                 z3="-1.454675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.323782"
                                 y3="0.925339"
                                 z3="-1.49248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.497107"
                                 y3="1.507232"
                                 z3="-2.407345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.533872"
                                 y3="0.746549"
                                 z3="-0.882119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.552011"
                                 y3="1.246018"
                                 z3="0.096026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.821744"
                                 y3="3.313914"
                                 z3="-1.368022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a15"
                                 x3="-0.014165"
                                 y3="2.947066"
                                 z3="1.396253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.458601"
                                 y3="-2.727019"
                                 z3="3.136019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.311016"
                                 y3="-3.868588"
                                 z3="2.68493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.370814"
                                 y3="-3.577628"
                                 z3="2.586173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.289235"
                                 y3="-4.711114"
                                 z3="3.408018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.971321"
                                 y3="-4.279201"
                                 z3="1.719721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.015485"
                                 y3="-2.779761"
                                 z3="2.90119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.537311"
                                 y3="-3.330097"
                                 z3="3.711842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.455542"
                                 y3="-1.768491"
                                 z3="2.882113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.262259"
                                 y3="-3.291891"
                                 z3="1.957635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.96578"
                                 y3="-1.834099"
                                 z3="4.22091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.434831"
                                 y3="-0.86819"
                                 z3="4.231237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.810064"
                                 y3="-2.287146"
                                 z3="5.222589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.048171"
                                 y3="-1.645126"
                                 z3="4.13091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.284395"
                                 y3="-0.27741"
                                 z3="-1.445401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.764181"
                                 y3="-0.739491"
                                 z3="-0.22004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.675173"
                                 y3="-0.904797"
                                 z3="-2.628995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.633815"
                                 y3="-1.829625"
                                 z3="-0.177432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.456118"
                                 y3="-0.245515"
                                 z3="0.712874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.544975"
                                 y3="-1.994367"
                                 z3="-2.586354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.296795"
                                 y3="-0.540249"
                                 z3="-3.595034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.024038"
                                 y3="-2.457083"
                                 z3="-1.360466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.011618"
                                 y3="-2.194059"
                                 z3="0.788795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.853146"
                                 y3="-2.489031"
                                 z3="-3.518992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.70958"
                                 y3="-3.31618"
                                 z3="-1.32708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-3.421452"
                                 y3="-0.511218"
                                 z3="-0.839428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-3.64179"
                                 y3="-1.168826"
                                 z3="0.370623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-4.005046"
                                 y3="-0.993272"
                                 z3="-2.011716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-4.446553"
                                 y3="-2.30783"
                                 z3="0.409332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.182324"
                                 y3="-0.788969"
                                 z3="1.294659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-4.80922"
                                 y3="-2.132283"
                                 z3="-1.973019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.831127"
                                 y3="-0.474639"
                                 z3="-2.96569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="-5.030325"
                                 y3="-2.789405"
                                 z3="-0.762353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.620506"
                                 y3="-2.825892"
                                 z3="1.36353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.269296"
                                 y3="-2.51245"
                                 z3="-2.896749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.664487"
                                 y3="-3.687207"
                                 z3="-0.732054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="2.574895"
                                 y3="1.822904"
                                 z3="-0.266544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.128799"
                                 y3="2.781783"
                                 z3="-0.42917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.142034"
                                 y3="1.370701"
                                 z3="0.601238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.628328"
                                 y3="1.939859"
                                 z3="-0.119912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="-3.064579"
                                 y3="1.721718"
                                 z3="-1.949356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.609738"
                                 y3="1.500556"
                                 z3="-2.892281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.126193"
                                 y3="1.616685"
                                 z3="-2.032079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.826542"
                                 y3="2.725467"
                                 z3="-1.66523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a51" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a55" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a46" order="S"/>
                           <bond atomRefs2="a43 a48" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                        </bondArray>
                        <formula concise="C23H31BIN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">441.97496999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H22BIN2.C4H9/c1-15(17-9-5-3-6-10-17)22-13-14-23(19(22)20-21)16(2)18-11-7-4-8-12-18;1-4(2)3/h3-16H,20H2,1-2H3;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:51,55,36,47,32,34,43,45,30,31,41,42,3,2,10,12,29,40,1,6,15,9,8;17,21,25,16/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(22,23);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.4;4.3/rA:58nC3C3C3HHB4HNNCHCHHIC3CHHHCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s8;s12;s6;s6;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s10;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s12;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s10;s51;s51;s51;s12;s55;s55;s55;/rC:-.1189,1.1871,-1.1794;-.7589,-.9356,-1.4834;.5878,-.8834,-1.6469;-1.4482,-1.7725,-1.5364;1.3071,-1.6666,-1.8641;-.1503,2.7588,-.8976;-1.2138,3.2421,-1.2323;-1.1731,.3466,-1.1944;.9603,.428,-1.4547;2.3238,.9253,-1.4925;2.4971,1.5072,-2.4073;-2.5339,.7465,-.8821;-2.552,1.246,.096;.8217,3.3139,-1.368;-.0142,2.9471,1.3963;.4586,-2.727,3.136;1.311,-3.8686,2.6849;2.3708,-3.5776,2.5862;1.2892,-4.7111,3.408;.9713,-4.2792,1.7197;-1.0155,-2.7798,2.9012;-1.5373,-3.3301,3.7118;-1.4555,-1.7685,2.8821;-1.2623,-3.2919,1.9576;.9658,-1.8341,4.2209;.4348,-.8682,4.2312;.8101,-2.2871,5.2226;2.0482,-1.6451,4.1309;3.2844,-.2774,-1.4454;3.7642,-.7395,-.22;3.6752,-.9048,-2.629;4.6338,-1.8296,-.1774;3.4561,-.2455,.7129;4.545,-1.9944,-2.5864;3.2968,-.5402,-3.595;5.024,-2.4571,-1.3605;5.0116,-2.1941,.7888;4.8531,-2.489,-3.519;5.7096,-3.3162,-1.3271;-3.4215,-.5112,-.8394;-3.6418,-1.1688,.3706;-4.005,-.9933,-2.0117;-4.4466,-2.3078,.4093;-3.1823,-.789,1.2947;-4.8092,-2.1323,-1.973;-3.8311,-.4746,-2.9657;-5.0303,-2.7894,-.7624;-4.6205,-2.8259,1.3635;-5.2693,-2.5124,-2.8967;-5.6645,-3.6872,-.7321;2.5749,1.8229,-.2665;2.1288,2.7818,-.4292;2.142,1.3707,.6012;3.6283,1.9399,-.1199;-3.0646,1.7217,-1.9494;-2.6097,1.5006,-2.8923;-4.1262,1.6167,-2.0321;-2.8265,2.7255,-1.6652;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1322944 0.1057263 0.0892918</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1119 -7.3936 -3.6029</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2255</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.2731 -199.6344 -176.4883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3955 0.9025 -3.5086</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.1921 -18.1691 4.9770 1.3955 0.9025 -3.5086</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.7696 41.6120 50.5467 -2.2510 -17.9568 2.4719 0.8982 16.8582 8.1760 4.7748</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9153.1871 -5473.3446 -3953.0025 -11.2081 95.4119 43.5782 198.5290 -24.1757 232.0285 -2131.1587 -2048.8026 -1550.3153 134.8132 -16.5705 -4.8891</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H31BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.347365"
                                 y3="0.055079"
                                 z3="-1.112857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.047687"
                                 y3="-1.962292"
                                 z3="-0.224958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.120214"
                                 y3="-1.508154"
                                 z3="0.291735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-0.595436"
                                 y3="-2.880455"
                                 z3="-0.039223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="1.80876"
                                 y3="-1.957114"
                                 z3="1.000694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="0.198349"
                                 y3="1.400092"
                                 z3="-1.969891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.467181"
                                 y3="1.227112"
                                 z3="-2.970966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.510466"
                                 y3="-0.986809"
                                 z3="-1.082053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.346931"
                                 y3="-0.269421"
                                 z3="-0.266697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.495007"
                                 y3="0.58573"
                                 z3="0.074511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.467472"
                                 y3="1.396429"
                                 z3="-0.664693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.745428"
                                 y3="-1.087067"
                                 z3="-1.881709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.924377"
                                 y3="-0.067966"
                                 z3="-2.24339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.274303"
                                 y3="1.913814"
                                 z3="-2.201776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a15"
                                 x3="-0.971829"
                                 y3="2.847594"
                                 z3="-0.607156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.44395"
                                 y3="-0.1167"
                                 z3="3.243097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.180593"
                                 y3="-1.315873"
                                 z3="3.877535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.233231"
                                 y3="-1.132713"
                                 z3="4.154372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.337813"
                                 y3="-1.607549"
                                 z3="4.815596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.144621"
                                 y3="-2.194575"
                                 z3="3.213688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.6325"
                                 y3="-0.272011"
                                 z3="2.355188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.582053"
                                 y3="-0.088934"
                                 z3="2.900031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.611917"
                                 y3="0.460647"
                                 z3="1.529418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.706424"
                                 y3="-1.279148"
                                 z3="1.919078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.199332"
                                 y3="1.228726"
                                 z3="3.844721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.414702"
                                 y3="2.036043"
                                 z3="3.125928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.854437"
                                 y3="1.404301"
                                 z3="4.723715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.838344"
                                 y3="1.345321"
                                 z3="4.197616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.77841"
                                 y3="-0.201445"
                                 z3="-0.139419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.625349"
                                 y3="-0.566285"
                                 z3="0.908523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.112003"
                                 y3="-0.589507"
                                 z3="-1.443698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.782326"
                                 y3="-1.308056"
                                 z3="0.659766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.392635"
                                 y3="-0.270112"
                                 z3="1.932938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.263252"
                                 y3="-1.328432"
                                 z3="-1.693793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.455266"
                                 y3="-0.304096"
                                 z3="-2.270619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="6.103139"
                                 y3="-1.691617"
                                 z3="-0.639012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.435934"
                                 y3="-1.584325"
                                 z3="1.489993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.511067"
                                 y3="-1.619458"
                                 z3="-2.716811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.008886"
                                 y3="-2.270089"
                                 z3="-0.832953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-2.915075"
                                 y3="-1.471688"
                                 z3="-0.992697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-3.616072"
                                 y3="-0.458924"
                                 z3="-0.329389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-3.295868"
                                 y3="-2.801946"
                                 z3="-0.790063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-4.666667"
                                 y3="-0.770263"
                                 z3="0.529494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.3204"
                                 y3="0.583742"
                                 z3="-0.478641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-4.345095"
                                 y3="-3.115648"
                                 z3="0.073705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.777962"
                                 y3="-3.609719"
                                 z3="-1.312793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="-5.030977"
                                 y3="-2.10013"
                                 z3="0.737222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.201517"
                                 y3="0.032295"
                                 z3="1.041505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.63099"
                                 y3="-4.159066"
                                 z3="0.223347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.854081"
                                 y3="-2.345177"
                                 z3="1.411903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="2.303119"
                                 y3="1.191606"
                                 z3="1.456388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.377848"
                                 y3="1.783004"
                                 z3="1.467423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.222148"
                                 y3="0.419555"
                                 z3="2.235933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.144885"
                                 y3="1.855298"
                                 z3="1.698431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="-1.510165"
                                 y3="-1.99105"
                                 z3="-3.086126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.199519"
                                 y3="-3.003658"
                                 z3="-2.788078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.429773"
                                 y3="-2.072137"
                                 z3="-3.68203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.718645"
                                 y3="-1.564918"
                                 z3="-3.718653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a51" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a55" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a42 a46" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a43 a48" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                        </bondArray>
                        <formula concise="C23H31BIN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">441.97496999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H22BIN2.C4H9/c1-15(17-9-5-3-6-10-17)22-13-14-23(19(22)20-21)16(2)18-11-7-4-8-12-18;1-4(2)3/h3-16H,20H2,1-2H3;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:51,55,36,47,32,34,43,45,30,31,41,42,3,2,10,12,29,40,1,6,15,9,8;17,21,25,16/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(22,23);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.4;4.3/rA:58nC3C3C3HHB4HNNCHCHHIC3CHHHCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s8;s12;s6;s6;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s10;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s12;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s10;s51;s51;s51;s12;s55;s55;s55;/rC:.3474,.0551,-1.1129;-.0477,-1.9623,-.225;1.1202,-1.5082,.2917;-.5954,-2.8805,-.0392;1.8088,-1.9571,1.0007;.1983,1.4001,-1.9699;-.4672,1.2271,-2.971;-.5105,-.9868,-1.0821;1.3469,-.2694,-.2667;2.495,.5857,.0745;2.4675,1.3964,-.6647;-1.7454,-1.0871,-1.8817;-1.9244,-.068,-2.2434;1.2743,1.9138,-2.2018;-.9718,2.8476,-.6072;-.444,-.1167,3.2431;.1806,-1.3159,3.8775;1.2332,-1.1327,4.1544;-.3378,-1.6075,4.8156;.1446,-2.1946,3.2137;-1.6325,-.272,2.3552;-2.5821,-.0889,2.9;-1.6119,.4606,1.5294;-1.7064,-1.2791,1.9191;-.1993,1.2287,3.8447;-.4147,2.036,3.1259;-.8544,1.4043,4.7237;.8383,1.3453,4.1976;3.7784,-.2014,-.1394;4.6253,-.5663,.9085;4.112,-.5895,-1.4437;5.7823,-1.3081,.6598;4.3926,-.2701,1.9329;5.2633,-1.3284,-1.6938;3.4553,-.3041,-2.2706;6.1031,-1.6916,-.639;6.4359,-1.5843,1.49;5.5111,-1.6195,-2.7168;7.0089,-2.2701,-.833;-2.9151,-1.4717,-.9927;-3.6161,-.4589,-.3294;-3.2959,-2.8019,-.7901;-4.6667,-.7703,.5295;-3.3204,.5837,-.4786;-4.3451,-3.1156,.0737;-2.778,-3.6097,-1.3128;-5.031,-2.1001,.7372;-5.2015,.0323,1.0415;-4.631,-4.1591,.2233;-5.8541,-2.3452,1.4119;2.3031,1.1916,1.4564;1.3778,1.783,1.4674;2.2221,.4196,2.2359;3.1449,1.8553,1.6984;-1.5102,-1.991,-3.0861;-1.1995,-3.0037,-2.7881;-2.4298,-2.0721,-3.682;-.7186,-1.5649,-3.7187;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1738578 0.1036728 0.0927250</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="8">Defaulting to unpruned grid for atomic number 53.</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= 567 566 567 567 567 MxSgAt= 58 MxSgA2= 58.</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">One-electron integral symmetry used in STVInt</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="8">Defaulting to unpruned grid for atomic number 53.</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= 566 564 565 565 566 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="58">C C C H H B H N N C H C H H I C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="58">13 13 13 1 1 11 1 14 14 13 1 13 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.23093 -0.03826 0.00658 0.02516 0.00505 -0.03821 0.02441 0.00780 0.00392 -0.03766 0.00623 0.02446 0.00515 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00027 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00603 0.02046 0.02114 -0.00024 0.00453 -0.00129 0.00103 -0.00064 -0.00019 -0.00075 0.00011 -0.00177 0.00143 0.00191 0.00001 259.60396 -43.01623 29.39981 112.45133 22.58452 -42.95278 109.09858 34.85575 17.50903 -42.33850 27.82802 109.31698 23.01825 0.00332 0.02290 0.00024 0.03243 0.02336 0.00257 0.00046 0.00146 0.01748 -0.00014 -0.00020 0.01740 0.30544 0.00004 -0.00104 0.01208 0.00989 0.00515 -0.00225 -0.00985 -0.00333 0.00219 -0.00027 -0.00010 -0.00169 0.00023 0.00030 0.00009 0.00009 0.00024</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00215 0.00730 0.00754 -0.00009 0.00162 -0.00046 0.00037 -0.00023 -0.00007 -0.00027 0.00004 -0.00063 0.00051 0.00068 0.00000 92.63315 -15.34926 10.49058 40.12543 8.05872 -15.32662 38.92908 12.43740 6.24766 -15.10743 9.92973 39.00702 8.21348 0.00119 0.00817 0.00008 0.01157 0.00833 0.00092 0.00016 0.00052 0.00624 -0.00005 -0.00007 0.00621 0.10899 0.00002 -0.00037 0.00431 0.00353 0.00184 -0.00080 -0.00351 -0.00119 0.00078 -0.00009 -0.00004 -0.00060 0.00008 0.00011 0.00003 0.00003 0.00008</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00201 0.00682 0.00705 -0.00008 0.00151 -0.00043 0.00034 -0.00021 -0.00006 -0.00025 0.00004 -0.00059 0.00048 0.00064 0.00000 86.59456 -14.34867 9.80672 37.50973 7.53338 -14.32751 36.39137 11.62663 5.84038 -14.12260 9.28243 36.46422 7.67806 0.00111 0.00764 0.00008 0.01082 0.00779 0.00086 0.00015 0.00049 0.00583 -0.00005 -0.00007 0.00581 0.10188 0.00001 -0.00035 0.00403 0.00330 0.00172 -0.00075 -0.00329 -0.00111 0.00073 -0.00009 -0.00003 -0.00056 0.00008 0.00010 0.00003 0.00003 0.00008</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="58">-0.000750 -0.000939 -0.001171 -0.000588 -0.001021 -0.000460 -0.000289 -0.000611 -0.000864 -0.000468 -0.000301 -0.000153 -0.000120 -0.000349 -0.000700 -0.458787 -0.002930 0.010160 -0.004341 -0.007728 0.017560 0.012497 0.013994 0.009122 -0.007863 -0.009204 -0.007567 0.003298 -0.000209 0.000373 -0.000152 0.000773 0.000601 0.000010 -0.000197 0.000299 0.001475 -0.000026 0.000326 0.000225 0.000889 0.000081 0.001039 0.001528 0.000218 -0.000023 0.000457 0.001498 0.000106 0.000400 -0.000430 -0.000399 -0.000777 -0.000147 -0.000113 -0.000157 -0.000010 -0.000139</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="58">0.000245 -0.000808 -0.000762 -0.001006 -0.000987 0.000446 0.000296 -0.000097 -0.000049 0.000026 0.000005 -0.000034 0.000277 0.000329 0.001242 0.062853 0.011490 -0.003146 0.010500 0.007569 -0.008068 -0.007055 -0.005941 -0.006119 -0.003250 0.008316 -0.004985 -0.002688 -0.000375 -0.000672 -0.000376 -0.000867 -0.000243 -0.000407 -0.000259 -0.000552 -0.001030 -0.000290 -0.000429 -0.000442 -0.000894 -0.000355 -0.000792 -0.000823 -0.000358 -0.000238 -0.000482 -0.000936 -0.000255 -0.000354 0.000485 0.000491 0.001133 0.000298 0.000003 -0.000051 -0.000045 0.000116</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="58">0.000506 0.001747 0.001933 0.001593 0.002008 0.000014 -0.000006 0.000708 0.000913 0.000442 0.000295 0.000188 -0.000157 0.000020 -0.000542 0.395934 -0.008560 -0.007014 -0.006159 0.000159 -0.009492 -0.005442 -0.008052 -0.003003 0.011112 0.000888 0.012552 -0.000609 0.000584 0.000299 0.000527 0.000094 -0.000358 0.000397 0.000456 0.000254 -0.000444 0.000316 0.000103 0.000217 0.000006 0.000274 -0.000246 -0.000705 0.000141 0.000261 0.000025 -0.000562 0.000149 -0.000046 -0.000055 -0.000092 -0.000356 -0.000151 0.000110 0.000208 0.000054 0.000023</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="58">-0.000170 -0.000299 0.000014 -0.000194 0.000090 -0.000110 -0.000184 -0.000449 0.000127 0.000349 0.000194 -0.000551 -0.000793 0.000038 -0.000173 0.209434 -0.012067 -0.011014 -0.008662 -0.004615 0.004706 0.005094 -0.009174 0.006802 0.004060 0.000431 0.002353 0.008623 0.000443 0.000842 0.000171 0.000335 0.001727 0.000077 0.000105 0.000038 0.000261 0.000010 -0.000096 -0.000511 -0.000643 -0.000171 -0.000173 -0.001573 -0.000093 -0.000144 0.000038 0.000055 -0.000009 0.000128 0.000552 0.000297 0.000956 0.000583 -0.000273 -0.000180 -0.000244 -0.000251</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="58">0.000187 0.000839 -0.000050 0.001146 -0.000513 0.000078 0.000133 0.000637 -0.000191 -0.000445 -0.000256 0.000643 0.000597 -0.000029 0.000046 -0.261015 -0.002770 -0.004603 -0.000743 -0.004448 0.000127 -0.003916 0.001097 0.010122 0.006713 -0.000739 0.003777 0.010144 -0.000833 -0.001497 -0.000563 -0.001328 -0.001654 -0.000597 -0.000336 -0.000838 -0.001262 -0.000403 -0.000652 0.000844 0.001469 0.000594 0.001007 0.001622 0.000533 0.000404 0.000686 0.000913 0.000380 0.000498 -0.000406 -0.000190 -0.000567 -0.000398 0.000312 0.000259 0.000291 0.000219</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="58">-0.001140 -0.001076 -0.001144 -0.000489 -0.000581 -0.000669 -0.000465 -0.001127 -0.001232 -0.000862 -0.000527 -0.000733 -0.000786 -0.000503 -0.000568 -0.743096 0.002210 0.001697 -0.002040 0.011127 -0.001456 -0.002476 -0.001145 0.002414 0.009096 0.012212 0.004957 0.005702 -0.000698 -0.000837 -0.000305 -0.000286 -0.001307 -0.000100 -0.000251 -0.000038 -0.000158 -0.000016 0.000074 -0.000483 -0.000445 -0.000219 -0.000077 -0.000838 -0.000049 -0.000207 0.000001 -0.000017 -0.000009 0.000078 -0.000863 -0.000622 -0.001364 -0.000579 -0.000392 -0.000351 -0.000275 -0.000361</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">0.9537 0.2801 0.1094 -0.2802 0.6955 0.6617 0.1092 -0.6617 0.7418</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.105 -0.104 0.208</vector3>
                     <vector3 dictRef="g:coupling.g">-0.037 -0.037 0.074</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.035 -0.035 0.069</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">-0.2476 0.8854 0.3934 0.9336 0.3267 -0.1475 0.2591 -0.3308 0.9074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.161 -0.158 0.319</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.056 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.053 0.106</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.3546 0.8759 0.3272 0.9349 -0.3376 -0.1094 -0.0147 -0.3447 0.9386</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.159 -0.157 0.316</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.056 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.052 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">-0.4351 0.8351 0.3365 0.8124 0.5253 -0.2531 0.3881 -0.1633 0.907</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.588 -0.571 1.159</vector3>
                     <vector3 dictRef="g:coupling.g">-0.21 -0.204 0.413</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.196 -0.19 0.387</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8885 0.402 0.2212 -0.4302 0.8975 0.097 -0.1595 -0.1814 0.9704</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.591 -0.583 1.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.211 -0.208 0.419</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.197 -0.195 0.392</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7011 0.4721 0.5344 0.7067 -0.3599 -0.6091 -0.0953 0.8047 -0.586</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.081 -0.081 0.162</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.029 0.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.027 0.054</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3725 0.6131 0.6967 0.9 -0.0554 -0.4324 -0.2266 0.788 -0.5724</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.184 -0.182 0.366</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.065 0.131</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.061 0.122</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0014 0.8176 0.5757 0.9499 0.1788 -0.2564 0.3126 -0.5472 0.7764</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.034 -0.033 0.068</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.012 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.011 0.023</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.3861 0.7424 0.5475 0.9184 -0.365 -0.1528 -0.0864 -0.5619 0.8227</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.034 -0.034 0.068</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.012 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.011 0.023</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.3444 0.6646 0.6631 0.888 -0.4598 -5.0E-4 -0.3045 -0.589 0.7485</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.088 -0.087 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.031 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.029 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.477 0.6052 0.6374 0.8323 -0.544 -0.1063 -0.2824 -0.5812 0.7632</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.211 0.422</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.075 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.07 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0403 0.7423 0.6689 0.8644 0.3616 -0.3493 0.5012 -0.5641 0.6562</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.089 -0.086 0.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.031 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.029 0.059</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1684 0.6755 0.7179 0.8342 0.2903 -0.4689 -0.5252 0.6778 -0.5146</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.404 -0.391 0.794</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.139 0.283</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.13 0.265</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5694 0.4674 0.6762 0.8208 -0.369 -0.4361 0.0456 0.8033 -0.5938</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.188 -0.187 0.375</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.067 0.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.062 0.125</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">0.9265 0.1779 0.3316 -0.3668 0.23 0.9014 -0.0841 0.9568 -0.2784</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.077 -0.076 0.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.027 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.025 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7721 -0.5841 -0.2504 0.5982 0.5349 0.5967 -0.2146 -0.6105 0.7624</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5326 -0.5319 1.0644</vector3>
                     <vector3 dictRef="g:coupling.mhz">-71.466 -71.373 142.838</vector3>
                     <vector3 dictRef="g:coupling.g">-25.501 -25.467 50.968</vector3>
                     <vector3 dictRef="g:coupling.ten">-23.838 -23.807 47.646</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7338 0.3399 0.5882 -0.4655 -0.379 0.7998 -0.4948 0.8607 0.1199</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.008 0.0187</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.441 -1.073 2.514</vector3>
                     <vector3 dictRef="g:coupling.g">-0.514 -0.383 0.897</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.481 -0.358 0.839</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">0.5136 0.7591 0.4 -0.0426 -0.443 0.8955 0.857 -0.477 -0.1952</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0076 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.178 -4.073 9.251</vector3>
                     <vector3 dictRef="g:coupling.g">-1.848 -1.453 3.301</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.727 -1.359 3.086</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">0.7893 0.3968 0.4686 -0.455 -0.1344 0.8803 -0.4123 0.908 -0.0745</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0055 0.0146</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.875 -2.915 7.79</vector3>
                     <vector3 dictRef="g:coupling.g">-1.74 -1.04 2.78</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.626 -0.972 2.599</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8791 -0.0688 0.4717 -0.4078 -0.621 0.6694 -0.2469 0.7808 0.574</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0075 0.0172</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.204 -3.977 9.181</vector3>
                     <vector3 dictRef="g:coupling.g">-1.857 -1.419 3.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.736 -1.327 3.063</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">-0.1075 0.6242 0.7739 -0.1386 0.7614 -0.6333 0.9845 0.1753 -0.0047</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0077 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.434 -1.035 2.469</vector3>
                     <vector3 dictRef="g:coupling.g">-0.512 -0.369 0.881</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.478 -0.345 0.824</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">-0.1227 0.8769 0.4647 0.3018 -0.4131 0.8592 0.9455 0.2456 -0.214</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0056 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.845 -3.002 7.847</vector3>
                     <vector3 dictRef="g:coupling.g">-1.729 -1.071 2.8</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.616 -1.001 2.617</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">0.3189 0.8713 0.3729 -0.1845 -0.3289 0.9262 0.9297 -0.3642 0.0559</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0079 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.223 -4.196 9.419</vector3>
                     <vector3 dictRef="g:coupling.g">-1.864 -1.497 3.361</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.742 -1.4 3.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5335 0.6144 0.5813 0.111 0.7322 -0.672 0.8385 0.294 0.4588</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0073 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.197 -3.897 9.094</vector3>
                     <vector3 dictRef="g:coupling.g">-1.855 -1.391 3.245</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.734 -1.3 3.034</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">0.9283 -0.3425 -0.1448 0.2321 0.8381 -0.4937 0.2905 0.4247 0.8575</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 -0.0075 0.0179</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.397 -1.004 2.401</vector3>
                     <vector3 dictRef="g:coupling.g">-0.498 -0.358 0.857</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.466 -0.335 0.801</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">0.8725 -0.2885 0.3944 -0.4886 -0.521 0.6999 -0.0035 0.8033 0.5955</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0077 0.0174</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.165 -4.101 9.266</vector3>
                     <vector3 dictRef="g:coupling.g">-1.843 -1.463 3.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.723 -1.368 3.091</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">0.8872 -0.4586 -0.05 0.4211 0.8494 -0.3182 0.1884 0.2613 0.9467</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0057 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.8 -3.028 7.828</vector3>
                     <vector3 dictRef="g:coupling.g">-1.713 -1.081 2.793</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.601 -1.01 2.611</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7178 -0.4769 -0.5073 0.0272 0.7472 -0.664 0.6957 0.4628 0.5493</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0074 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.123 -3.97 9.093</vector3>
                     <vector3 dictRef="g:coupling.g">-1.828 -1.417 3.245</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.709 -1.324 3.033</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">-0.4015 0.8901 0.2157 0.775 0.2047 0.598 -0.4881 -0.4072 0.772</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.099 0.198</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.035 0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.033 0.066</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">0.5149 0.4034 0.7564 -0.5421 0.8367 -0.0773 0.6641 0.3703 -0.6495</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.153 0.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.055 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.051 0.103</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.6937 0.4789 0.5379 -0.5413 0.8394 -0.0493 -0.4751 -0.2569 0.8416</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.063 0.126</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.022 0.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.021 0.042</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">0.3369 0.7097 0.6187 -0.5285 0.6864 -0.4995 0.7792 0.1587 -0.6064</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 -0.123 0.252</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.044 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.041 0.084</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.0305 0.6706 0.7412 0.7358 -0.5169 0.4375 0.6765 0.532 -0.5092</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.858 -0.851 1.71</vector3>
                     <vector3 dictRef="g:coupling.g">-0.306 -0.304 0.61</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.286 -0.284 0.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7368 -0.4802 0.4759 0.3386 0.8714 0.355 -0.5852 -0.1004 0.8047</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.057 -0.056 0.113</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.02 0.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.019 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.6604 0.5896 0.4651 -0.6514 0.7579 -0.0359 -0.3736 -0.2793 0.8845</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.181 -0.18 0.361</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.064 0.129</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.06 0.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6959 0.0417 0.7169 -0.0521 0.9986 -0.0075 0.7162 0.0321 -0.6971</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.075 -0.074 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.027 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.025 0.05</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">0.2902 0.6302 0.7201 -0.348 0.7705 -0.5341 0.8914 0.0956 -0.4429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.582 -0.554 1.136</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.198 0.405</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.185 0.379</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">0.7899 0.3073 0.5307 -0.2677 0.9514 -0.1525 -0.5518 -0.0216 0.8337</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.157 -0.155 0.311</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.055 0.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.052 0.104</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">0.6006 0.4726 0.6449 -0.2445 0.8765 -0.4146 0.7613 -0.0913 -0.642</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.24 -0.233 0.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.083 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.08 -0.078 0.158</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">0.3724 0.9178 0.1379 -0.6507 0.1523 0.7439 0.6617 -0.3667 0.654</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.083 0.18</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.03 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.028 0.06</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">0.5426 0.726 -0.4225 -0.3145 0.642 0.6992 0.7789 -0.2465 0.5767</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.15 -0.143 0.293</vector3>
                     <vector3 dictRef="g:coupling.g">-0.053 -0.051 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.05 -0.048 0.098</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">-0.516 0.594 0.6172 0.5808 0.7722 -0.2575 0.6296 -0.2256 0.7435</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.058 -0.055 0.113</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.02 0.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.018 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.3455 0.7932 -0.5014 -0.3405 0.6039 0.7207 0.8745 -0.0783 0.4787</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.106 0.215</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.038 0.077</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.035 0.072</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.291 0.9043 0.3125 -0.5122 -0.1286 0.8492 0.8081 -0.4071 0.4257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.864 -0.83 1.694</vector3>
                     <vector3 dictRef="g:coupling.g">-0.308 -0.296 0.605</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.288 -0.277 0.565</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">0.4779 0.7776 -0.4086 -0.4877 0.6217 0.6129 0.7306 -0.0936 0.6763</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.052 -0.045 0.097</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.016 0.035</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.017 -0.015 0.032</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">-0.3087 0.8047 0.5072 0.773 0.5229 -0.3592 0.5543 -0.2812 0.7834</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.167 -0.164 0.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.059 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.055 0.111</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4096 0.7413 0.5316 0.4268 0.6708 -0.6065 0.8063 0.0215 0.5912</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.067 -0.062 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.022 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.021 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">-0.2113 0.8282 0.519 -0.2851 -0.5602 0.7778 0.9349 0.0164 0.3545</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.513 -0.472 0.985</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.168 0.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.157 0.328</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">0.2348 0.9514 -0.1993 0.6882 -0.3075 -0.6571 0.6864 -0.0171 0.727</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.135 0.271</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.048 0.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.045 0.09</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">-0.3538 0.8766 0.3263 -0.4276 -0.4618 0.7771 0.8318 0.1354 0.5382</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.201 -0.195 0.397</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.07 0.141</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.065 0.132</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8141 0.0428 0.5791 -0.4601 0.656 0.5983 0.3543 0.7535 -0.5538</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.093 -0.092 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.033 -0.033 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.031 0.062</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">0.7651 0.1639 0.6227 0.5942 -0.5522 -0.5848 0.248 0.8175 -0.5198</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.26 0.521</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.093 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.087 0.174</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">0.9419 -0.2886 0.1719 -5.0E-4 0.5105 0.8599 0.3359 0.81 -0.4807</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.626 -0.622 1.248</vector3>
                     <vector3 dictRef="g:coupling.g">-0.223 -0.222 0.445</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.209 -0.207 0.416</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">-0.5698 0.6938 0.4405 0.6568 0.0623 0.7515 0.4939 0.7175 -0.4912</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.293 -0.292 0.584</vector3>
                     <vector3 dictRef="g:coupling.g">-0.104 -0.104 0.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.097 0.195</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">0.0291 0.7633 0.6454 0.8836 0.2823 -0.3737 0.4674 -0.5812 0.6662</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.045 0.09</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.016 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.015 0.03</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">0.0473 0.831 0.5543 0.9194 0.1807 -0.3494 0.3905 -0.5261 0.7554</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.157 -0.155 0.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.055 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.052 0.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0531 0.7886 0.6126 0.8231 0.3128 -0.474 0.5654 -0.5294 0.6325</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.147 -0.144 0.291</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.051 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.048 0.097</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.40357966e-02 -2.90886054e+00 -1.41749141e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">6 6 6 1 1 5 1 7 7 6 1 6 1 1 53 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000672954 0.001775026 -0.000443724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002733770 -0.001958402 -0.001121832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000845921 0.002808149 0.004051295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099478 -0.001431980 -0.001502376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001235884 0.001152862 0.001395497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007138262 0.003507846 0.001705032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001453038 -0.008181772 -0.004814727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004329382 -0.009437981 -0.004668415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001142905 0.010049262 0.004589491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010532901 -0.033054836 -0.003417385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001219241 0.004930110 0.000517057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000550861 0.027578270 0.013859298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003344962 -0.003988214 -0.000717318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004454118 0.007039235 0.002785866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010674778 0.002627687 0.011065034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000618286 -0.000826834 -0.000252457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331015 0.000238058 -0.000332597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000522109 0.000897919 0.000259011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061133 -0.000136634 0.000509168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000397820 -0.000493990 -0.000540692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124486 -0.000034613 -0.000537457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228038 0.000169391 0.000491684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000420904 0.000419576 -0.000271971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000978773 0.000502258 -0.000087801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034319 0.000230606 0.000293959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000251735 -0.000532579 -0.001232124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107482 -0.000238363 0.000296227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000840839 0.000818704 -0.000023885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014013087 0.007249774 -0.005420722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003322441 -0.004552545 0.003677437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002720785 0.000467119 -0.003201565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000899782 -0.002626925 0.002218871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006496884 0.003001332 -0.003138061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003805837 0.003219437 -0.002222764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000733434 -0.003896797 0.001633152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005073925 -0.001480089 -0.000436815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001665065 0.004373182 -0.002023005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003463051 -0.002833648 0.002388071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004743600 0.001630569 0.000351470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011474377 -0.009971392 -0.007207006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000440034 -0.002555854 0.002804194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002776383 0.005050267 0.001122593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001730087 -0.002459546 0.003793509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001156412 0.004559049 -0.000972029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001775591 0.004028539 -0.001431391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002339027 -0.002326056 0.005475002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003023412 0.001466350 0.004047896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001391686 0.002599963 -0.004111241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001704863 -0.004838324 0.000182062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002812557 -0.001983553 -0.003688525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017792988 0.017640877 -0.015710464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010341252 -0.003105490 -0.002543659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122261 -0.008073756 0.014602592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004720162 -0.013885161 -0.014111215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006480700 -0.017065919 0.012450469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007689485 0.010974541 -0.015730015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007232476 0.013050134 0.012549963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013294887 -0.002084838 -0.007202663</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033054836</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006497837</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7555</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7547</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">-1326.22112518595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.22112631205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001126095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.22112638602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.22112638826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.22112638979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.22112638981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.22112638988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</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">-1326.22112639</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7547</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.129838678803e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.635309726367e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.365395263820e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1572192926 LenY=  1571864024</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="58">C C C H H B H N N C H C H H I C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="58">13 13 13 1 1 11 1 14 14 13 1 13 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.00010 0.00038 0.00034 -0.00003 0.00011 -0.00001 0.00000 0.00025 0.00061 -0.00016 0.00005 -0.00004 -0.00000 0.00001 0.00000 0.22048 -0.03895 0.00723 0.02538 0.00458 -0.03789 0.02330 0.01224 0.00149 -0.03867 0.00576 0.02321 0.00510 0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00013 0.00007 0.00015 0.00003 -0.00002 -0.00001 0.00007 0.00004 -0.00000 -0.00000 0.00292 0.00021 0.00037 0.00043 0.00005 -0.00000 -0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.10792 0.42805 0.38446 -0.14192 0.51306 -0.01330 0.01800 0.08183 0.19856 -0.17947 0.21582 -0.04127 -0.00275 0.03775 0.00061 247.86523 -43.78254 32.30520 113.45473 20.48949 -42.59851 104.13394 54.69998 6.68084 -43.47321 25.75557 103.74408 22.77978 0.03684 -0.00020 -0.02050 0.01297 0.00509 0.01031 0.00426 -0.00907 -0.00393 -0.00390 0.00196 0.00366 0.14779 0.07578 0.16868 0.11699 -0.02268 -0.02773 0.08227 0.15946 -0.00010 -0.01621 3.27795 0.94654 1.65894 1.91251 0.06165 -0.00297 -0.00671 -0.00265</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.03851 0.15274 0.13718 -0.05064 0.18307 -0.00475 0.00642 0.02920 0.07085 -0.06404 0.07701 -0.01473 -0.00098 0.01347 0.00022 88.44448 -15.62270 11.52730 40.48347 7.31116 -15.20021 37.15758 19.51831 2.38389 -15.51232 9.19023 37.01847 8.12839 0.01314 -0.00007 -0.00732 0.00463 0.00182 0.00368 0.00152 -0.00324 -0.00140 -0.00139 0.00070 0.00131 0.05273 0.02704 0.06019 0.04175 -0.00809 -0.00989 0.02935 0.05690 -0.00004 -0.00578 1.16965 0.33775 0.59195 0.68243 0.02200 -0.00106 -0.00239 -0.00094</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.03600 0.14278 0.12824 -0.04734 0.17114 -0.00444 0.00600 0.02730 0.06623 -0.05987 0.07199 -0.01377 -0.00092 0.01259 0.00020 82.67894 -14.60428 10.77586 37.84443 6.83456 -14.20933 34.73534 18.24595 2.22849 -14.50110 8.59113 34.60530 7.59852 0.01229 -0.00007 -0.00684 0.00433 0.00170 0.00344 0.00142 -0.00303 -0.00131 -0.00130 0.00066 0.00122 0.04930 0.02528 0.05626 0.03902 -0.00756 -0.00925 0.02744 0.05319 -0.00003 -0.00541 1.09341 0.31573 0.55336 0.63794 0.02056 -0.00099 -0.00224 -0.00088</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="58">-0.001513 -0.002855 -0.001780 -0.001726 0.000152 -0.000881 -0.000578 -0.002236 -0.000991 0.000629 -0.000074 -0.000717 -0.000609 -0.000518 -0.001281 0.179805 -0.007161 0.004310 -0.006669 -0.006868 0.012992 0.013594 0.001649 0.002405 -0.009316 -0.007986 -0.006795 -0.002327 0.000840 0.001292 0.000264 0.000685 0.002197 0.000226 0.000002 0.000365 0.000666 0.000107 0.000260 -0.000390 0.000362 -0.000104 0.001001 0.000187 0.000200 -0.000333 0.000777 0.001518 0.000082 0.000824 0.002671 -0.000241 0.010856 0.001896 -0.000467 -0.000455 -0.000270 -0.000408</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="58">-0.001816 -0.000958 -0.001272 0.000649 -0.000205 -0.000707 -0.000507 -0.001668 -0.004340 -0.001798 -0.000848 -0.000840 -0.000829 -0.000450 0.000101 -0.515340 0.007639 -0.002631 0.003391 0.015539 -0.010176 -0.008331 -0.007540 -0.002668 0.009579 0.017008 0.005110 0.003545 -0.000959 -0.000866 -0.000570 -0.000378 -0.001194 -0.000279 -0.000501 -0.000295 -0.000340 -0.000217 -0.000180 -0.000860 -0.001297 -0.000441 -0.000928 -0.001393 -0.000136 0.000008 -0.000653 -0.001141 0.000106 -0.000370 -0.002293 0.001475 -0.005682 -0.000660 -0.000335 -0.000200 -0.000282 -0.000367</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="58">0.003329 0.003813 0.003052 0.001076 0.000053 0.001587 0.001085 0.003904 0.005331 0.001170 0.000922 0.001557 0.001438 0.000968 0.001180 0.335535 -0.000478 -0.001679 0.003278 -0.008672 -0.002816 -0.005263 0.005891 0.000263 -0.000263 -0.009023 0.001685 -0.001218 0.000119 -0.000427 0.000306 -0.000307 -0.001003 0.000052 0.000499 -0.000070 -0.000326 0.000110 -0.000079 0.001250 0.000935 0.000546 -0.000073 0.001206 -0.000064 0.000325 -0.000124 -0.000377 -0.000188 -0.000454 -0.000377 -0.001234 -0.005174 -0.001236 0.000802 0.000655 0.000552 0.000775</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="58">0.000180 -0.000898 -0.001439 0.000341 -0.003014 0.000079 -0.000007 -0.000683 -0.000538 0.000643 0.000628 0.000140 -0.000012 0.000187 -0.000183 0.095047 -0.006369 -0.009860 -0.002813 -0.005858 0.006640 -0.000692 -0.004415 0.008483 0.001591 -0.000604 -0.001289 0.009595 -0.000058 -0.000259 -0.000122 -0.000210 -0.000171 -0.000087 -0.000029 -0.000192 -0.000235 -0.000091 -0.000144 0.000467 0.000294 0.000607 0.000406 -0.000301 0.000731 0.000369 0.000751 -0.000050 0.000589 0.000666 0.004907 0.004835 0.004216 0.002375 0.000059 0.000080 0.000081 0.000013</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="58">-0.000680 -0.001564 -0.002744 0.000144 -0.003206 -0.000280 0.000021 -0.000794 -0.005667 -0.002699 -0.001519 0.000684 0.000628 -0.000496 0.000217 -0.782310 0.003168 0.008491 0.000090 -0.000722 0.006962 0.004263 0.012256 0.008010 -0.000362 -0.000951 -0.003047 0.005799 -0.001434 -0.000960 -0.000809 -0.000471 -0.000820 -0.000495 -0.000710 -0.000396 -0.000255 -0.000350 -0.000260 0.001289 0.001852 0.001167 0.001305 0.001989 0.000753 0.000483 0.001184 0.001316 0.000427 0.000503 -0.006331 -0.004060 -0.005427 -0.001265 0.000228 0.000163 0.000268 0.000056</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="58">-0.000358 0.004394 0.003185 0.002543 0.002892 -0.000755 -0.000361 0.002485 0.000943 -0.000610 -0.000826 0.000542 0.000009 -0.000629 -0.002000 -0.104015 -0.013311 -0.006549 -0.011003 -0.002197 -0.001032 0.001207 -0.004978 0.007060 0.011980 0.001142 0.010709 0.008774 0.000065 0.000101 0.000105 0.000086 0.000009 0.000100 0.000046 0.000104 0.000051 0.000094 0.000077 0.000782 0.000226 0.000857 0.000348 -0.000430 0.000630 0.000764 0.000439 -0.000022 0.000437 0.000240 -0.004506 -0.005054 -0.002052 -0.000682 0.000453 0.000571 0.000270 0.000261</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">-0.4081 0.9129 0.0094 0.9024 0.4019 0.1552 -0.1379 -0.0718 0.9878</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.208 0.463</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.074 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.069 0.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">-0.0705 0.8507 -0.5209 0.9804 0.1555 0.1213 -0.1842 0.5022 0.8449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0032 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.48 -0.428 0.908</vector3>
                     <vector3 dictRef="g:coupling.g">-0.171 -0.153 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.143 0.303</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.9105 -0.0037 0.4134 0.1826 0.9008 -0.394 -0.3709 0.4343 0.8209</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.003 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.405 -0.397 0.802</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 -0.142 0.286</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.132 0.268</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.7689 -0.5025 0.3954 0.6361 0.5379 -0.5532 0.0652 0.6769 0.7332</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.0 -0.834 1.834</vector3>
                     <vector3 dictRef="g:coupling.g">-0.357 -0.297 0.654</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.334 -0.278 0.612</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7869 0.2572 0.561 0.1607 0.7923 -0.5886 0.5958 -0.5533 -0.5821</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.003 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.664 -1.582 3.246</vector3>
                     <vector3 dictRef="g:coupling.g">-0.594 -0.565 1.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.555 -0.528 1.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2202 0.9274 0.3023 0.9697 -0.2418 0.0357 -0.1062 -0.2853 0.9525</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.156 0.316</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.056 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.052 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3331 0.9225 0.1951 0.9428 -0.3231 -0.0822 0.0128 -0.2113 0.9773</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.313 -0.308 0.621</vector3>
                     <vector3 dictRef="g:coupling.g">-0.112 -0.11 0.222</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.104 -0.103 0.207</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5749 0.7876 -0.2217 0.8069 -0.5009 0.3129 -0.1354 0.3588 0.9235</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0021 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.111 -0.082 0.192</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.029 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.027 0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">-0.0632 0.9892 -0.1323 0.8611 0.121 0.4939 -0.5046 0.0827 0.8594</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0043 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.171 -0.166 0.337</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.059 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.056 0.113</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">-0.3898 0.9071 -0.159 0.6381 0.3905 0.6636 -0.664 -0.1572 0.731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.264 -0.239 0.504</vector3>
                     <vector3 dictRef="g:coupling.g">-0.094 -0.085 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.088 -0.08 0.168</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.654 0.7342 -0.1823 0.5087 0.6052 0.6124 -0.5599 -0.3078 0.7693</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.641 -0.617 1.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.229 -0.22 0.449</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.214 -0.206 0.42</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1346 0.9605 -0.2435 0.9558 -0.1907 -0.2236 0.2612 0.2027 0.9438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 -0.121 0.25</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.043 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.041 0.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2815 0.9561 -0.0816 0.9202 -0.2931 -0.2594 0.2719 0.0021 0.9623</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.445 -0.417 0.862</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.149 0.308</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.139 0.287</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0794 0.9238 0.3746 0.959 -0.1733 0.2242 -0.272 -0.3415 0.8997</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.368 -0.356 0.724</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.127 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.119 0.242</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">0.1037 0.7939 0.5992 0.9921 -0.0399 -0.1189 0.0705 -0.6068 0.7917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.154 -0.14 0.294</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.05 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.047 0.098</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.65 -0.5525 0.5217 0.3614 0.8287 0.4274 -0.6685 -0.0893 0.7383</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5289 -0.5275 1.0565</vector3>
                     <vector3 dictRef="g:coupling.mhz">-70.978 -70.791 141.769</vector3>
                     <vector3 dictRef="g:coupling.g">-25.327 -25.26 50.587</vector3>
                     <vector3 dictRef="g:coupling.ten">-23.676 -23.613 47.289</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4937 0.6098 0.62 0.8311 -0.1211 -0.5427 -0.2559 0.7832 -0.5667</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 -0.0083 0.0194</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.483 -1.114 2.597</vector3>
                     <vector3 dictRef="g:coupling.g">-0.529 -0.397 0.927</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.495 -0.372 0.866</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">0.4968 0.8512 0.1694 -0.5044 0.1243 0.8545 0.7063 -0.5099 0.4911</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0076 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.17 -4.078 9.248</vector3>
                     <vector3 dictRef="g:coupling.g">-1.845 -1.455 3.3</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.724 -1.36 3.085</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">0.6281 0.5863 0.5116 0.772 -0.3874 -0.5039 -0.0973 0.7115 -0.6959</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0053 0.0145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.92 -2.837 7.757</vector3>
                     <vector3 dictRef="g:coupling.g">-1.756 -1.012 2.768</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.641 -0.946 2.587</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5985 0.2054 0.7744 0.7661 0.136 -0.6282 -0.2343 0.9692 -0.076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0073 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.236 -3.903 9.139</vector3>
                     <vector3 dictRef="g:coupling.g">-1.868 -1.393 3.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.746 -1.302 3.048</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">-0.314 0.8974 0.31 -0.2162 -0.3855 0.897 0.9245 0.2146 0.3151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0041 0.0169</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.725 -0.544 2.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.616 -0.194 0.81</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.575 -0.181 0.757</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">0.1064 0.9029 -0.4164 -0.1815 0.4294 0.8847 0.9776 -0.0185 0.2095</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0056 0.0145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.786 -2.962 7.748</vector3>
                     <vector3 dictRef="g:coupling.g">-1.708 -1.057 2.765</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.596 -0.988 2.584</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">0.3468 0.9375 0.0274 0.6999 -0.2393 -0.673 0.6244 -0.2525 0.7392</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 -0.0086 0.0179</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.972 -4.602 9.574</vector3>
                     <vector3 dictRef="g:coupling.g">-1.774 -1.642 3.416</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.658 -1.535 3.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4439 0.8567 -0.2627 -0.6153 -0.0783 0.7844 0.6514 0.5098 0.5619</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0067 0.016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.924 -3.589 8.512</vector3>
                     <vector3 dictRef="g:coupling.g">-1.757 -1.28 3.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.642 -1.197 2.839</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">0.8393 -0.3303 0.4319 -0.5422 -0.4476 0.7111 0.0416 0.831 0.5547</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0101 -0.0075 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.359 -1.01 2.369</vector3>
                     <vector3 dictRef="g:coupling.g">-0.485 -0.36 0.845</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.453 -0.337 0.79</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">0.499 -0.0259 0.8662 0.8662 0.0446 -0.4977 -0.0258 0.9987 0.0447</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0075 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.124 -3.986 9.11</vector3>
                     <vector3 dictRef="g:coupling.g">-1.829 -1.422 3.251</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.709 -1.33 3.039</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">0.6713 -0.4121 0.616 0.7284 0.5207 -0.4454 -0.1372 0.7477 0.6497</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 -0.0059 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.695 -3.123 7.818</vector3>
                     <vector3 dictRef="g:coupling.g">-1.675 -1.114 2.79</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.566 -1.042 2.608</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7261 -0.6606 0.1907 -0.4667 -0.2699 0.8422 0.5049 0.7005 0.5043</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0072 0.0168</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.087 -3.864 8.951</vector3>
                     <vector3 dictRef="g:coupling.g">-1.815 -1.379 3.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.697 -1.289 2.986</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">0.5718 -0.3349 0.7489 0.2278 0.9418 0.2472 0.7881 -0.0293 -0.6148</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.128 0.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.046 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.043 0.088</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">0.2158 0.9472 0.237 0.3589 -0.3027 0.8829 0.9081 -0.1054 -0.4053</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.114 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.041 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.038 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.2201 0.9718 0.0849 0.6841 -0.2158 0.6968 -0.6954 0.0953 0.7122</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.079 -0.07 0.149</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.025 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.023 0.05</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">0.3679 -0.0195 0.9297 0.168 0.9847 -0.0458 0.9146 -0.173 -0.3655</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.066 -0.056 0.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.02 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.019 0.041</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.1966 0.712 0.6741 0.1348 -0.7006 0.7007 0.9712 -0.0469 -0.2338</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.658 -0.624 1.282</vector3>
                     <vector3 dictRef="g:coupling.g">-0.235 -0.223 0.457</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.219 -0.208 0.428</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5897 -0.2776 0.7584 0.2823 0.9507 0.1284 0.7567 -0.1384 -0.639</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.049 -0.039 0.089</vector3>
                     <vector3 dictRef="g:coupling.g">-0.018 -0.014 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.017 -0.013 0.03</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">-0.5443 0.7271 -0.4184 0.6079 0.6856 0.4006 -0.5781 0.0363 0.8152</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.267 0.536</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.095 0.191</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.089 0.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2829 0.9581 0.0439 0.4638 -0.1767 0.8681 0.8396 -0.2253 -0.4944</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.047 -0.041 0.087</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.014 0.029</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">0.3021 0.7994 0.5193 0.0738 -0.5627 0.8233 0.9504 -0.2104 -0.229</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.205 0.416</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.073 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.068 0.139</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">-0.4247 0.6763 -0.6019 0.5818 0.7133 0.3909 -0.6936 0.1841 0.6964</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.13 -0.128 0.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.046 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.043 0.086</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">0.3572 0.9214 0.153 0.3856 -0.2947 0.8744 0.8507 -0.2533 -0.4605</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.119 -0.117 0.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.042 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.079</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">-0.5812 0.8124 0.0474 0.6685 0.5099 -0.5415 0.4641 0.283 0.8394</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.154 -0.145 0.299</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.052 0.107</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.048 0.1</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">-0.4037 0.8835 0.2378 0.6444 0.459 -0.6116 0.6494 0.0936 0.7546</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.184 -0.159 0.343</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.057 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.053 0.114</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">-0.6735 -0.3017 0.6749 -0.496 0.8613 -0.1099 0.5481 0.4088 0.7297</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.121 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.043 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.04 0.085</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.1412 0.86 -0.4903 -0.5618 0.4774 0.6756 0.8151 0.1801 0.5506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.142 -0.122 0.265</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.044 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.041 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">-0.1089 0.9655 0.2366 0.7865 0.2292 -0.5734 0.6079 -0.1236 0.7844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.781 -0.721 1.502</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.257 0.536</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.24 0.501</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">-0.2162 0.8208 -0.5287 0.7288 -0.2247 -0.6468 0.6497 0.5252 0.5496</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.093 0.192</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.033 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.031 0.064</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">-0.3383 -0.64 0.6899 0.865 -0.5002 -0.0399 0.3706 0.5833 0.7228</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.331 -0.304 0.635</vector3>
                     <vector3 dictRef="g:coupling.g">-0.118 -0.108 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.101 0.212</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5779 0.6935 0.4303 -0.2293 -0.644 0.7299 0.7833 0.3231 0.5311</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.119 0.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.042 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.04 0.085</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.0307 0.9992 -0.0238 -0.4551 0.0352 0.8898 0.8899 -0.0165 0.4558</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.61 -0.561 1.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.218 -0.2 0.418</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.187 0.39</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">-0.2207 -0.4188 0.8808 0.7514 -0.6489 -0.1202 0.6219 0.6353 0.4579</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.264 0.533</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.094 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.088 0.178</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">-0.304 0.9058 -0.2951 -0.3895 0.1644 0.9062 0.8694 0.3904 0.3029</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.358 -0.334 0.693</vector3>
                     <vector3 dictRef="g:coupling.g">-0.128 -0.119 0.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.112 0.231</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1004 0.7155 0.6914 0.7132 -0.5363 0.4514 0.6938 0.4478 -0.5641</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.005 0.011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.8 -0.674 1.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.285 -0.241 0.526</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.225 0.492</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">0.2306 0.4768 0.8482 0.8058 -0.5822 0.1081 0.5454 0.6586 -0.5185</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0043 0.0095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.763 -2.283 5.046</vector3>
                     <vector3 dictRef="g:coupling.g">-0.986 -0.815 1.801</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.922 -0.762 1.683</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">0.061 0.6775 0.733 -0.3697 0.6975 -0.6139 0.9271 0.2335 -0.293</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0061 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.014 -3.26 7.274</vector3>
                     <vector3 dictRef="g:coupling.g">-1.432 -1.163 2.596</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.339 -1.088 2.426</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">-0.5383 0.8322 -0.1328 0.166 0.2592 0.9515 0.8262 0.4901 -0.2777</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.114 -0.876 1.99</vector3>
                     <vector3 dictRef="g:coupling.g">-0.397 -0.313 0.71</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.372 -0.292 0.664</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">0.7841 0.5331 -0.3178 -0.6003 0.7816 -0.1698 0.1578 0.3239 0.9328</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.064 0.134</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.023 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.021 0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">0.1556 0.8744 -0.4596 0.9797 -0.1963 -0.0417 0.1267 0.4438 0.8871</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.259 -0.255 0.515</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.091 0.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.085 0.172</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1234 0.9609 -0.2479 0.9536 0.0457 -0.2975 0.2746 0.2731 0.922</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.187 0.38</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.067 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.062 0.127</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT141383.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-06-26T17:37:09.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.83706951e-01 -2.82370073e+00 7.41929210e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7378 -7.1771 1.8858</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6215</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.7857 -191.3319 -182.8570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9681 -0.6817 9.3005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2058 -10.3404 -1.8655 2.9681 -0.6817 9.3005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.4053 66.4328 -19.0337 -25.2175 -4.2472 24.7225 -3.2923 24.8963 7.0481 2.8070</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9503.2078 -3607.0679 -3562.0341 -384.3578 -135.1108 -8.1886 -8.1582 30.9673 0.4203 -2167.1306 -2156.7312 -1220.8833 -18.7665 -9.2268 -70.3186</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 1 1 3 1 2 2 0 1 0 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "e6_tBuI_add2.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 2 2 2 3 3 6 6 6 8 9 10 10 10 12 12 12 16 16 16 17 17 17 21 21 21 23 25 25 25 29 29 30 30 31 31 32 32 34 34 36 40 40 41 41 42 42 43 43 45 45 47 51 51 51 55 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">6 8 9 3 4 8 5 9 7 14 15 12 10 11 29 51 13 40 55 17 21 25 18 19 20 22 23 24 44 26 27 28 30 31 32 33 34 35 36 37 36 38 39 41 42 43 44 45 46 47 48 47 49 50 52 53 54 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.6018 1.3499 1.3492 1.3554 1.0851 1.3785 1.0855 1.3776 1.2145 1.2146 2.3069 1.4747 1.4717 1.0975 1.5207 1.521 1.0961 1.5187 1.5242 1.4935 1.4917 1.494 1.1037 1.1108 1.1019 1.11 1.1041 1.1 2.6394 1.1022 1.1102 1.1022 1.3959 1.4011 1.3967 1.0915 1.3907 1.0939 1.3917 1.0922 1.3964 1.0921 1.0921 1.399 1.3984 1.3923 1.094 1.3948 1.0927 1.3944 1.0919 1.3935 1.0922 1.0921 1.0982 1.1001 1.0989 1.1003 1.0988 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">6 6 8 3 3 4 2 2 5 1 1 1 7 7 14 1 1 2 1 1 3 9 9 9 11 11 29 8 8 8 13 13 40 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 21 16 16 16 26 26 27 10 10 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 12 12 41 40 40 43 40 40 45 41 41 47 23 42 42 47 43 43 45 10 10 10 52 52 53 12 12 12 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 23 25 25 25 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 41 41 41 42 42 42 43 43 43 44 45 45 45 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">8 9 9 4 8 8 5 9 9 7 14 15 14 15 15 2 12 12 3 10 10 11 29 51 29 51 51 13 40 55 40 55 55 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 44 26 27 28 27 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 41 42 42 43 44 44 45 46 46 47 48 48 41 47 49 49 45 50 50 52 53 54 53 54 54 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">126.9533 127.3311 105.7142 130.7814 106.8087 122.3914 131.0677 106.7717 122.1598 111.864 112.0165 104.9519 112.8486 107.3568 107.2613 110.3044 124.9082 124.7626 110.3998 125.7041 123.8429 104.6852 108.9645 110.1018 107.9871 108.3321 116.1342 104.6223 110.1679 109.8499 107.6317 108.4144 115.5468 120.1619 118.9175 117.6408 111.8462 111.9888 111.7602 106.073 108.3357 106.5087 111.856 111.1757 112.6353 105.8794 106.7464 108.197 126.0066 111.409 111.3847 112.231 106.5701 108.3774 106.5765 122.8014 118.3772 118.8162 120.5106 120.286 119.2027 120.7765 119.2429 119.9806 120.2346 119.6501 120.1152 120.0186 119.8619 120.1188 119.643 120.1924 120.1641 118.6945 122.3747 118.9141 120.5794 119.3313 120.0816 120.5653 120.3198 119.1137 120.1536 119.6385 120.2077 91.53 120.0805 119.7779 120.1406 119.7009 120.1936 120.1044 109.265 111.9322 110.1234 107.9864 108.5378 108.9136 112.0456 110.0678 109.6301 108.3771 108.0202 108.6144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="140">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">8 8 8 9 9 9 6 6 9 9 6 6 8 8 4 4 8 8 3 3 4 4 2 2 5 5 1 1 1 2 2 2 1 1 1 3 3 3 9 9 11 11 51 51 9 9 9 11 11 11 29 29 29 8 8 13 13 55 55 8 8 8 13 13 13 40 40 40 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 16 22 24 21 10 10 31 31 10 10 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 12 12 42 42 12 12 41 41 40 40 44 44 40 43 40 40 46 46 41 41 48 48 42 42 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">6 6 6 6 6 6 8 8 8 8 9 9 9 9 3 3 3 3 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 29 29 29 29 29 29 51 51 51 51 51 51 51 51 51 40 40 40 40 40 40 55 55 55 55 55 55 55 55 55 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 23 23 23 44 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 41 41 41 41 42 42 42 42 43 43 43 43 44 44 45 45 45 45 47 47 47 47 47 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">7 14 15 7 14 15 2 12 2 12 3 10 3 10 5 9 5 9 1 12 1 12 1 10 1 10 13 40 55 13 40 55 11 29 51 11 29 51 30 31 30 31 30 31 52 53 54 52 53 54 52 53 54 41 42 41 42 41 42 56 57 58 56 57 58 56 57 58 18 19 20 18 19 20 22 23 24 22 23 24 26 27 28 26 27 28 44 44 44 41 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 43 44 43 44 45 46 45 46 47 48 47 48 23 23 47 49 47 49 45 50 45 50 43 50 43 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">-26.5879 -154.4353 89.5073 153.9213 26.074 -89.9835 -179.8389 1.9029 -0.2596 -178.5178 179.6446 2.2226 0.0674 -177.3546 1.5909 -178.7245 -179.9836 -0.299 0.3552 178.6164 178.9433 -2.7954 0.149 177.6285 179.8681 -2.6523 -15.1746 -130.5982 101.0102 166.8139 51.3903 -77.0012 -12.5935 -127.9094 103.6477 170.3161 55.0001 -73.4427 -113.6946 65.4674 133.1392 -47.6989 11.2931 -169.5449 -59.0864 60.4751 -178.2137 54.8455 174.407 -64.2818 176.5087 -63.9298 57.3815 86.3629 -92.1343 -27.1482 154.3546 -148.4329 33.0699 59.0627 179.7304 -60.857 172.8328 -66.4995 52.9131 -66.3052 54.3625 173.7751 157.1419 -83.9394 35.4767 -43.7853 75.1334 -165.4505 96.7705 -145.0955 -23.4689 -62.5632 55.5708 177.1975 160.9639 -80.1869 39.2224 -39.4383 79.4109 -161.1798 174.9509 -63.3625 50.7701 -20.953 178.987 -1.314 -0.1714 179.5275 -179.0055 1.0355 0.1905 -179.7685 0.0099 179.8887 -179.6923 0.1866 -0.0474 -179.7492 179.9114 0.2096 0.1357 179.8914 -179.7427 0.013 -0.1169 -179.8727 179.5841 -0.1717 -177.8818 1.1139 0.6683 179.664 177.5989 -2.8001 -0.8952 178.7058 0.0083 179.8287 -178.9798 0.8406 -89.312 89.6888 0.4464 -179.9275 -179.1594 0.4667 -0.4677 179.9137 179.7129 0.0943 0.2416 179.8606 -179.383 0.2359</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="304">3.02696 2.55102 2.54966 2.56141 2.05064 2.60504 2.05128 2.60325 2.29507 2.29534 4.35935 2.78671 2.78103 2.07389 2.87370 2.87430 2.07131 2.86986 2.88029 2.82233 2.81888 2.82320 2.08574 2.09903 2.08223 2.09756 2.08648 2.07868 4.98279 2.08283 2.09804 2.08290 2.63790 2.64766 2.63934 2.06257 2.62796 2.06712 2.62995 2.06388 2.63878 2.06376 2.06372 2.64365 2.64266 2.63095 2.06738 2.63575 2.06488 2.63510 2.06346 2.63341 2.06391 2.06382 2.07526 2.07897 2.07668 2.07931 2.07643 2.07714 2.21567 2.22242 1.84506 2.28261 1.86415 2.13609 2.28758 1.86352 2.13207 1.95236 1.95514 1.83169 1.96961 1.87371 1.87206 1.92519 2.18001 2.17755 1.92684 2.19393 2.16149 1.82709 1.90180 1.92166 1.88472 1.89073 2.02694 1.82603 1.92279 1.91721 1.87850 1.89220 2.01670 2.09703 2.07552 2.05328 1.95212 1.95454 1.95057 1.85135 1.89083 1.85888 1.95223 1.94044 1.96581 1.84798 1.86303 1.88842 2.19977 1.94447 1.94403 1.95878 1.86003 1.89154 1.86009 2.14329 2.06607 2.07373 2.10331 2.09939 2.08048 2.10795 2.08118 2.09405 2.09849 2.08829 2.09641 2.09472 2.09198 2.09647 2.08816 2.09775 2.09726 2.07153 2.13590 2.07546 2.10452 2.08258 2.09595 2.10423 2.09999 2.07895 2.09705 2.08811 2.09803 1.59947 2.09581 2.09051 2.09684 2.08919 2.09776 2.09621 1.90702 1.95359 1.92203 1.88471 1.89434 1.90092 1.95554 1.92106 1.91338 1.89157 1.88533 1.89567 -0.46464 -2.69607 1.56153 2.68601 0.45458 -1.57100 -3.13862 0.03373 -0.00451 -3.11534 3.13522 0.03858 0.00115 -3.09549 0.02779 -3.11934 -3.14127 -0.00522 0.00619 3.11707 3.12315 -0.04915 0.00262 3.10027 3.13927 -0.04626 -0.26609 -2.28060 1.76173 2.91062 0.89612 -1.34474 -0.21998 -2.23260 1.80878 2.97234 0.95971 -1.28208 -1.98456 1.14245 2.32352 -0.83266 0.19694 -2.95924 -1.03120 1.05552 -3.11035 0.95727 3.04400 -1.12188 3.08067 -1.11579 1.00152 1.50641 -1.60902 -0.47475 2.69300 -2.59158 0.57617 1.03084 3.13692 -1.06214 3.01652 -1.16058 0.92354 -1.15723 0.94885 3.03297 2.74381 -1.46380 0.62032 -0.76335 1.31221 -2.88685 1.68733 -2.53397 -0.41114 -1.09324 0.96865 3.09148 2.80949 -1.39934 0.68471 -0.68856 1.38579 -2.81334 3.05317 -1.10616 0.88581 -0.36527 3.12397 -0.02287 -0.00297 3.13337 -3.12429 0.01803 0.00331 -3.13756 0.00016 3.13965 -3.13624 0.00324 -0.00083 -3.13721 3.14004 0.00366 0.00236 3.13970 -3.13711 0.00022 -0.00203 -3.13937 3.13434 -0.00300 -3.10472 0.01930 0.01164 3.13565 3.09981 -0.04873 -0.01557 3.11908 0.00012 3.13862 -3.12376 0.01474 -1.55945 1.56466 0.00776 -3.14035 -3.12697 0.00811 -0.00811 3.14013 3.13659 0.00165 0.00420 3.13914 -3.13086 0.00409</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">0.000034 0.000004 0.008926 0.001884</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 NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.713669e-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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">573</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">545</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">545</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">934</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">573</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">106</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2813.9163000302</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0616426750</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H31BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1738578 0.1036728 0.0927250</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">One-electron integral symmetry used in STVInt</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="8">Defaulting to unpruned grid for atomic number 53.</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= 566 564 565 565 566 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.22112638992</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1326.22112639</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">0.7547</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.129838678511e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.635309735019e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.365395272763e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1572192926 LenY=  1571864024</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">17607 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    1572864000 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=     384.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      96 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Integrals replicated using symmetry in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   177 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">174 vectors produced by pass  0 Test12= 9.34D-14 1.00D-09 XBig12= 2.83D+02 3.16D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   171 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">174 vectors produced by pass  1 Test12= 9.34D-14 1.00D-09 XBig12= 3.12D+01 4.23D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">174 vectors produced by pass  2 Test12= 9.34D-14 1.00D-09 XBig12= 6.81D-01 6.60D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">174 vectors produced by pass  3 Test12= 9.34D-14 1.00D-09 XBig12= 1.15D-02 7.31D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">174 vectors produced by pass  4 Test12= 9.34D-14 1.00D-09 XBig12= 1.02D-04 6.64D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">174 vectors produced by pass  5 Test12= 9.34D-14 1.00D-09 XBig12= 7.28D-07 5.12D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">167 vectors produced by pass  6 Test12= 9.34D-14 1.00D-09 XBig12= 4.93D-09 6.03D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">68 vectors produced by pass  7 Test12= 9.34D-14 1.00D-09 XBig12= 3.47D-11 3.34D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  8 Test12= 9.34D-14 1.00D-09 XBig12= 2.77D-13 3.33D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 9.34D-14 1.00D-09 XBig12= 4.03D-15 3.80D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1286 with   177 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      292.86 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">332.920 -12.638 275.506 -13.024 7.678 270.147</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">335.406 -21.117 334.724 -13.051 5.980 320.863</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="58">C C C H H B H N N C H C H H I C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="58">13 13 13 1 1 11 1 14 14 13 1 13 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.00010 0.00038 0.00034 -0.00003 0.00011 -0.00001 0.00000 0.00025 0.00061 -0.00016 0.00005 -0.00004 -0.00000 0.00001 0.00000 0.22048 -0.03895 0.00723 0.02538 0.00458 -0.03789 0.02330 0.01224 0.00149 -0.03867 0.00576 0.02321 0.00510 0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00013 0.00007 0.00015 0.00003 -0.00002 -0.00001 0.00007 0.00004 -0.00000 -0.00000 0.00292 0.00021 0.00037 0.00043 0.00005 -0.00000 -0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.10794 0.42803 0.38447 -0.14191 0.51306 -0.01330 0.01799 0.08184 0.19856 -0.17948 0.21583 -0.04127 -0.00275 0.03775 0.00061 247.86523 -43.78249 32.30530 113.45469 20.48938 -42.59851 104.13405 54.69986 6.68086 -43.47319 25.75556 103.74399 22.77982 0.03684 -0.00021 -0.02050 0.01297 0.00509 0.01031 0.00426 -0.00907 -0.00393 -0.00390 0.00196 0.00366 0.14779 0.07578 0.16867 0.11699 -0.02268 -0.02773 0.08227 0.15946 -0.00010 -0.01621 3.27796 0.94654 1.65893 1.91251 0.06165 -0.00297 -0.00671 -0.00265</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.03852 0.15273 0.13719 -0.05064 0.18307 -0.00474 0.00642 0.02920 0.07085 -0.06404 0.07701 -0.01473 -0.00098 0.01347 0.00022 88.44448 -15.62268 11.52733 40.48345 7.31112 -15.20021 37.15762 19.51827 2.38390 -15.51231 9.19023 37.01844 8.12841 0.01315 -0.00007 -0.00732 0.00463 0.00182 0.00368 0.00152 -0.00324 -0.00140 -0.00139 0.00070 0.00131 0.05273 0.02704 0.06019 0.04175 -0.00809 -0.00989 0.02936 0.05690 -0.00004 -0.00578 1.16966 0.33775 0.59195 0.68243 0.02200 -0.00106 -0.00239 -0.00095</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.03600 0.14277 0.12825 -0.04734 0.17114 -0.00444 0.00600 0.02730 0.06623 -0.05987 0.07199 -0.01377 -0.00092 0.01259 0.00020 82.67894 -14.60427 10.77589 37.84441 6.83452 -14.20933 34.73538 18.24591 2.22850 -14.50109 8.59113 34.60527 7.59853 0.01229 -0.00007 -0.00684 0.00433 0.00170 0.00344 0.00142 -0.00303 -0.00131 -0.00130 0.00066 0.00122 0.04930 0.02528 0.05626 0.03902 -0.00756 -0.00925 0.02744 0.05319 -0.00003 -0.00541 1.09341 0.31573 0.55336 0.63794 0.02056 -0.00099 -0.00224 -0.00088</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="58">-0.001513 -0.002855 -0.001780 -0.001726 0.000152 -0.000881 -0.000578 -0.002236 -0.000991 0.000629 -0.000074 -0.000717 -0.000609 -0.000518 -0.001281 0.179805 -0.007161 0.004310 -0.006669 -0.006868 0.012992 0.013594 0.001649 0.002405 -0.009316 -0.007986 -0.006795 -0.002327 0.000840 0.001292 0.000264 0.000685 0.002197 0.000226 0.000002 0.000365 0.000666 0.000107 0.000260 -0.000390 0.000362 -0.000104 0.001001 0.000187 0.000200 -0.000333 0.000777 0.001518 0.000082 0.000824 0.002671 -0.000241 0.010856 0.001896 -0.000467 -0.000455 -0.000270 -0.000408</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="58">-0.001816 -0.000958 -0.001272 0.000649 -0.000205 -0.000707 -0.000507 -0.001668 -0.004340 -0.001798 -0.000848 -0.000840 -0.000829 -0.000450 0.000101 -0.515340 0.007639 -0.002631 0.003391 0.015539 -0.010176 -0.008331 -0.007540 -0.002668 0.009579 0.017008 0.005110 0.003545 -0.000959 -0.000866 -0.000570 -0.000378 -0.001194 -0.000279 -0.000501 -0.000295 -0.000340 -0.000217 -0.000180 -0.000860 -0.001297 -0.000441 -0.000928 -0.001393 -0.000136 0.000008 -0.000653 -0.001141 0.000106 -0.000370 -0.002293 0.001475 -0.005682 -0.000660 -0.000335 -0.000200 -0.000282 -0.000367</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="58">0.003329 0.003813 0.003052 0.001076 0.000053 0.001587 0.001085 0.003904 0.005331 0.001170 0.000922 0.001557 0.001438 0.000968 0.001180 0.335535 -0.000478 -0.001679 0.003278 -0.008672 -0.002816 -0.005263 0.005891 0.000263 -0.000263 -0.009023 0.001685 -0.001218 0.000119 -0.000427 0.000306 -0.000307 -0.001003 0.000052 0.000499 -0.000070 -0.000326 0.000110 -0.000079 0.001250 0.000935 0.000546 -0.000073 0.001206 -0.000064 0.000325 -0.000124 -0.000377 -0.000188 -0.000454 -0.000377 -0.001234 -0.005174 -0.001236 0.000802 0.000655 0.000552 0.000775</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="58">0.000180 -0.000898 -0.001439 0.000341 -0.003014 0.000079 -0.000007 -0.000683 -0.000538 0.000643 0.000628 0.000140 -0.000012 0.000187 -0.000183 0.095047 -0.006369 -0.009860 -0.002813 -0.005858 0.006640 -0.000692 -0.004415 0.008483 0.001591 -0.000604 -0.001289 0.009595 -0.000058 -0.000259 -0.000122 -0.000210 -0.000171 -0.000087 -0.000029 -0.000192 -0.000235 -0.000091 -0.000144 0.000467 0.000294 0.000607 0.000406 -0.000301 0.000731 0.000369 0.000751 -0.000050 0.000589 0.000666 0.004907 0.004835 0.004216 0.002375 0.000059 0.000080 0.000081 0.000013</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="58">-0.000680 -0.001564 -0.002744 0.000144 -0.003206 -0.000280 0.000021 -0.000794 -0.005667 -0.002699 -0.001519 0.000684 0.000628 -0.000496 0.000217 -0.782310 0.003168 0.008491 0.000090 -0.000722 0.006962 0.004263 0.012256 0.008010 -0.000362 -0.000951 -0.003047 0.005799 -0.001434 -0.000960 -0.000809 -0.000471 -0.000820 -0.000495 -0.000710 -0.000396 -0.000255 -0.000350 -0.000260 0.001289 0.001852 0.001167 0.001305 0.001989 0.000753 0.000483 0.001184 0.001316 0.000427 0.000503 -0.006331 -0.004060 -0.005427 -0.001265 0.000228 0.000163 0.000268 0.000056</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="58">-0.000358 0.004394 0.003185 0.002543 0.002892 -0.000755 -0.000361 0.002485 0.000943 -0.000610 -0.000826 0.000542 0.000009 -0.000629 -0.002000 -0.104015 -0.013311 -0.006549 -0.011003 -0.002197 -0.001032 0.001207 -0.004978 0.007060 0.011980 0.001142 0.010709 0.008774 0.000065 0.000101 0.000105 0.000086 0.000009 0.000100 0.000046 0.000104 0.000051 0.000094 0.000077 0.000782 0.000226 0.000857 0.000348 -0.000430 0.000630 0.000764 0.000439 -0.000022 0.000437 0.000240 -0.004506 -0.005054 -0.002052 -0.000682 0.000453 0.000571 0.000270 0.000261</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">-0.4081 0.9129 0.0094 0.9024 0.4019 0.1552 -0.1379 -0.0718 0.9878</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.208 0.463</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.074 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.069 0.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">-0.0705 0.8507 -0.5209 0.9804 0.1555 0.1213 -0.1842 0.5022 0.8449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0032 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.48 -0.428 0.908</vector3>
                     <vector3 dictRef="g:coupling.g">-0.171 -0.153 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.143 0.303</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.9105 -0.0037 0.4134 0.1826 0.9008 -0.394 -0.3709 0.4343 0.8209</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.003 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.405 -0.397 0.802</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 -0.142 0.286</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.132 0.268</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.7689 -0.5025 0.3954 0.6361 0.5379 -0.5532 0.0652 0.6769 0.7332</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.0 -0.834 1.834</vector3>
                     <vector3 dictRef="g:coupling.g">-0.357 -0.297 0.654</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.334 -0.278 0.612</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7869 0.2572 0.561 0.1607 0.7923 -0.5886 0.5958 -0.5533 -0.5821</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.003 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.664 -1.582 3.246</vector3>
                     <vector3 dictRef="g:coupling.g">-0.594 -0.565 1.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.555 -0.528 1.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2202 0.9274 0.3023 0.9696 -0.2419 0.0357 -0.1062 -0.2853 0.9525</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.156 0.316</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.056 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.052 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3331 0.9225 0.1951 0.9428 -0.3231 -0.0822 0.0128 -0.2113 0.9773</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.313 -0.308 0.621</vector3>
                     <vector3 dictRef="g:coupling.g">-0.112 -0.11 0.222</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.104 -0.103 0.207</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5749 0.7876 -0.2217 0.807 -0.5009 0.3129 -0.1354 0.3588 0.9235</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0021 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.111 -0.082 0.192</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.029 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.027 0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">-0.0632 0.9892 -0.1322 0.8611 0.121 0.4939 -0.5046 0.0827 0.8594</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0043 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.171 -0.166 0.337</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.059 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.056 0.113</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">-0.3898 0.9071 -0.159 0.6381 0.3905 0.6636 -0.664 -0.1572 0.731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.264 -0.239 0.504</vector3>
                     <vector3 dictRef="g:coupling.g">-0.094 -0.085 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.088 -0.08 0.168</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.654 0.7342 -0.1823 0.5087 0.6052 0.6124 -0.5599 -0.3078 0.7693</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.641 -0.617 1.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.229 -0.22 0.449</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.214 -0.206 0.42</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1346 0.9605 -0.2435 0.9558 -0.1907 -0.2236 0.2612 0.2027 0.9438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 -0.121 0.25</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.043 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.041 0.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2815 0.9561 -0.0816 0.9202 -0.2931 -0.2594 0.2719 0.0021 0.9623</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.445 -0.417 0.862</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.149 0.308</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.139 0.287</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0794 0.9238 0.3746 0.959 -0.1733 0.2242 -0.272 -0.3415 0.8997</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.368 -0.356 0.724</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.127 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.119 0.242</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">0.1037 0.7939 0.5992 0.9921 -0.0399 -0.1189 0.0705 -0.6068 0.7917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.154 -0.14 0.294</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.05 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.047 0.098</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.65 -0.5525 0.5217 0.3614 0.8287 0.4274 -0.6685 -0.0893 0.7383</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5289 -0.5275 1.0565</vector3>
                     <vector3 dictRef="g:coupling.mhz">-70.978 -70.791 141.769</vector3>
                     <vector3 dictRef="g:coupling.g">-25.327 -25.26 50.587</vector3>
                     <vector3 dictRef="g:coupling.ten">-23.676 -23.613 47.289</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4937 0.6098 0.6199 0.8311 -0.1212 -0.5427 -0.2559 0.7832 -0.5667</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 -0.0083 0.0194</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.483 -1.114 2.597</vector3>
                     <vector3 dictRef="g:coupling.g">-0.529 -0.397 0.927</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.495 -0.372 0.866</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">0.4968 0.8512 0.1694 -0.5044 0.1243 0.8545 0.7063 -0.5099 0.4911</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0076 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.17 -4.078 9.248</vector3>
                     <vector3 dictRef="g:coupling.g">-1.845 -1.455 3.3</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.724 -1.36 3.085</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">0.6281 0.5863 0.5116 0.772 -0.3874 -0.5039 -0.0973 0.7115 -0.6959</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0053 0.0145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.92 -2.837 7.757</vector3>
                     <vector3 dictRef="g:coupling.g">-1.756 -1.012 2.768</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.641 -0.946 2.587</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5985 0.2054 0.7744 0.7661 0.136 -0.6282 -0.2343 0.9692 -0.076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0073 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.236 -3.903 9.139</vector3>
                     <vector3 dictRef="g:coupling.g">-1.868 -1.393 3.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.746 -1.302 3.048</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">-0.314 0.8974 0.31 -0.2162 -0.3856 0.897 0.9245 0.2146 0.3151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0041 0.0169</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.725 -0.544 2.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.616 -0.194 0.81</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.575 -0.181 0.757</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">0.1064 0.9029 -0.4164 -0.1815 0.4294 0.8847 0.9776 -0.0185 0.2095</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0056 0.0145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.786 -2.962 7.748</vector3>
                     <vector3 dictRef="g:coupling.g">-1.708 -1.057 2.765</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.596 -0.988 2.584</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">0.3468 0.9375 0.0274 0.6999 -0.2392 -0.673 0.6244 -0.2525 0.7392</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 -0.0086 0.0179</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.972 -4.602 9.574</vector3>
                     <vector3 dictRef="g:coupling.g">-1.774 -1.642 3.416</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.658 -1.535 3.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4439 0.8567 -0.2627 -0.6153 -0.0783 0.7844 0.6514 0.5098 0.5619</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0067 0.016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.924 -3.589 8.512</vector3>
                     <vector3 dictRef="g:coupling.g">-1.757 -1.28 3.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.642 -1.197 2.839</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">0.8393 -0.3303 0.4319 -0.5421 -0.4476 0.7111 0.0416 0.831 0.5547</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0101 -0.0075 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.359 -1.01 2.369</vector3>
                     <vector3 dictRef="g:coupling.g">-0.485 -0.36 0.845</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.453 -0.337 0.79</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">0.499 -0.0259 0.8662 0.8662 0.0446 -0.4977 -0.0258 0.9987 0.0447</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0075 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.124 -3.986 9.11</vector3>
                     <vector3 dictRef="g:coupling.g">-1.829 -1.422 3.251</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.709 -1.33 3.039</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">0.6713 -0.4121 0.616 0.7284 0.5207 -0.4454 -0.1372 0.7477 0.6497</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 -0.0059 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.695 -3.123 7.818</vector3>
                     <vector3 dictRef="g:coupling.g">-1.675 -1.114 2.79</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.566 -1.042 2.608</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7261 -0.6606 0.1907 -0.4667 -0.2699 0.8422 0.5049 0.7005 0.5043</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0072 0.0168</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.087 -3.864 8.951</vector3>
                     <vector3 dictRef="g:coupling.g">-1.815 -1.379 3.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.697 -1.289 2.986</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">0.5718 -0.3349 0.7489 0.2278 0.9418 0.2472 0.7881 -0.0293 -0.6148</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.128 0.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.046 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.043 0.088</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">0.2158 0.9472 0.237 0.3589 -0.3027 0.8829 0.9081 -0.1054 -0.4053</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.114 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.041 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.038 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.2201 0.9718 0.0849 0.684 -0.2158 0.6968 -0.6954 0.0953 0.7122</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.079 -0.07 0.149</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.025 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.023 0.05</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">0.3679 -0.0195 0.9297 0.168 0.9847 -0.0458 0.9146 -0.173 -0.3655</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.066 -0.056 0.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.02 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.019 0.041</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.1966 0.712 0.6741 0.1348 -0.7006 0.7007 0.9712 -0.0469 -0.2338</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.658 -0.624 1.282</vector3>
                     <vector3 dictRef="g:coupling.g">-0.235 -0.223 0.457</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.219 -0.208 0.428</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5897 -0.2776 0.7584 0.2823 0.9507 0.1284 0.7567 -0.1384 -0.639</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.049 -0.039 0.089</vector3>
                     <vector3 dictRef="g:coupling.g">-0.018 -0.014 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.017 -0.013 0.03</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">-0.5443 0.7271 -0.4184 0.6079 0.6856 0.4005 -0.5781 0.0363 0.8152</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.267 0.536</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.095 0.191</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.089 0.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2829 0.9581 0.0439 0.4638 -0.1767 0.8681 0.8396 -0.2253 -0.4944</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.047 -0.041 0.087</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.014 0.029</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">0.3021 0.7994 0.5193 0.0738 -0.5627 0.8233 0.9504 -0.2104 -0.229</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.205 0.416</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.073 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.068 0.139</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">-0.4247 0.6763 -0.6019 0.5818 0.7133 0.3909 -0.6936 0.1841 0.6964</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.13 -0.128 0.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.046 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.043 0.086</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">0.3572 0.9214 0.153 0.3856 -0.2947 0.8744 0.8507 -0.2533 -0.4605</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.119 -0.117 0.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.042 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.079</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">-0.5812 0.8124 0.0474 0.6685 0.5099 -0.5415 0.4641 0.283 0.8394</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.154 -0.145 0.299</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.052 0.107</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.048 0.1</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">-0.4037 0.8835 0.2378 0.6444 0.459 -0.6116 0.6494 0.0936 0.7546</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.184 -0.159 0.343</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.057 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.053 0.114</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">-0.6735 -0.3017 0.6749 -0.496 0.8613 -0.1099 0.5481 0.4088 0.7297</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.121 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.043 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.04 0.085</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.1412 0.86 -0.4903 -0.5618 0.4774 0.6756 0.8151 0.1801 0.5506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.142 -0.122 0.265</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.044 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.041 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">-0.1089 0.9655 0.2366 0.7865 0.2292 -0.5734 0.6079 -0.1236 0.7844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.781 -0.721 1.502</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.257 0.536</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.24 0.501</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">-0.2162 0.8208 -0.5287 0.7288 -0.2247 -0.6468 0.6497 0.5252 0.5496</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.093 0.192</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.033 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.031 0.064</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">-0.3383 -0.64 0.6899 0.865 -0.5002 -0.0399 0.3706 0.5833 0.7228</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.331 -0.304 0.635</vector3>
                     <vector3 dictRef="g:coupling.g">-0.118 -0.108 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.101 0.212</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5779 0.6935 0.4303 -0.2293 -0.644 0.7299 0.7833 0.3231 0.5311</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.119 0.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.042 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.04 0.085</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.0307 0.9992 -0.0238 -0.4551 0.0352 0.8898 0.8899 -0.0165 0.4558</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.61 -0.561 1.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.218 -0.2 0.418</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.187 0.39</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">-0.2207 -0.4188 0.8808 0.7514 -0.6488 -0.1203 0.6219 0.6353 0.4579</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.264 0.533</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.094 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.088 0.178</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">-0.304 0.9058 -0.2951 -0.3895 0.1644 0.9062 0.8694 0.3904 0.3029</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.358 -0.334 0.693</vector3>
                     <vector3 dictRef="g:coupling.g">-0.128 -0.119 0.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.112 0.231</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1004 0.7155 0.6914 0.7132 -0.5363 0.4514 0.6938 0.4478 -0.5641</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.005 0.011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.8 -0.674 1.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.285 -0.241 0.526</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.225 0.492</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">0.2306 0.4768 0.8482 0.8058 -0.5822 0.1081 0.5454 0.6586 -0.5185</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0043 0.0095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.763 -2.283 5.046</vector3>
                     <vector3 dictRef="g:coupling.g">-0.986 -0.815 1.801</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.922 -0.762 1.683</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">0.061 0.6775 0.733 -0.3697 0.6975 -0.6139 0.9271 0.2335 -0.293</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0061 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.014 -3.26 7.274</vector3>
                     <vector3 dictRef="g:coupling.g">-1.432 -1.163 2.596</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.339 -1.088 2.426</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">-0.5383 0.8322 -0.1328 0.166 0.2592 0.9515 0.8262 0.4901 -0.2777</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.114 -0.876 1.99</vector3>
                     <vector3 dictRef="g:coupling.g">-0.397 -0.313 0.71</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.372 -0.292 0.664</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">0.7841 0.5331 -0.3178 -0.6003 0.7816 -0.1698 0.1578 0.3239 0.9328</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.064 0.134</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.023 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.021 0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">0.1556 0.8744 -0.4596 0.9797 -0.1963 -0.0417 0.1267 0.4438 0.8871</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.259 -0.255 0.515</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.091 0.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.085 0.172</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1234 0.9609 -0.2479 0.9536 0.0457 -0.2975 0.2746 0.2731 0.922</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.187 0.38</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.067 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.062 0.127</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT33798.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-06-26T18:25:11.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-14.53011 -14.52966 -10.37685 -10.36314 -10.36105 -10.35612 -10.35527 -10.32396 -10.32135 -10.31700 -10.31681 -10.31607 -10.31559 -10.31500 -10.31470 -10.31453 -10.31277 -10.31208 -10.31063 -10.30838 -10.30142 -10.29521 -10.29342 -10.28433 -10.27918 -6.89617 -6.82500 -4.91419 -4.90563 -4.90556 -1.94844 -1.94581 -1.94573 -1.93843 -1.93842 -1.16560 -1.05344 -0.97182 -0.96383 -0.92292 -0.89258 -0.88264 -0.87991 -0.85216 -0.84902 -0.83575 -0.83120 -0.77969 -0.77752 -0.77147 -0.75977 -0.73517 -0.72907 -0.71071 -0.70559 -0.70238 -0.68716 -0.67104 -0.64354 -0.62058 -0.61865 -0.61269 -0.59192 -0.58151 -0.56816 -0.56732 -0.56467 -0.55504 -0.55397 -0.54271 -0.53728 -0.53204 -0.52851 -0.52591 -0.52364 -0.52122 -0.51784 -0.51260 -0.50938 -0.48461 -0.48012 -0.47605 -0.47461 -0.46999 -0.46643 -0.46068 -0.45725 -0.45694 -0.44377 -0.44185 -0.43479 -0.43232 -0.43140 -0.42437 -0.42196 -0.42044 -0.39066 -0.38640 -0.37054 -0.34601 -0.34230 -0.33940 -0.33839 -0.31753 -0.28675 -0.28484 -0.24439</array>
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="106">-14.53010 -14.52963 -10.37686 -10.36314 -10.36106 -10.35610 -10.35527 -10.32396 -10.32135 -10.31700 -10.31680 -10.31607 -10.31559 -10.31500 -10.31470 -10.31453 -10.31277 -10.31208 -10.31063 -10.30838 -10.30135 -10.29427 -10.28518 -10.28346 -10.28001 -6.89617 -6.82500 -4.91419 -4.90562 -4.90555 -1.94843 -1.94580 -1.94573 -1.93842 -1.93842 -1.16556 -1.05340 -0.97181 -0.96383 -0.92290 -0.88272 -0.88035 -0.87312 -0.85215 -0.84900 -0.83572 -0.83114 -0.77814 -0.77601 -0.76881 -0.75965 -0.73512 -0.72905 -0.71070 -0.70558 -0.70237 -0.68714 -0.67101 -0.64351 -0.62041 -0.61324 -0.59744 -0.59179 -0.58129 -0.56812 -0.56718 -0.56463 -0.55495 -0.55394 -0.54208 -0.53725 -0.53009 -0.52705 -0.52003 -0.51802 -0.51659 -0.51286 -0.50942 -0.50729 -0.48460 -0.47989 -0.47445 -0.47414 -0.46950 -0.46166 -0.45929 -0.45697 -0.45072 -0.44282 -0.44142 -0.43467 -0.43214 -0.43131 -0.42357 -0.41624 -0.41570 -0.39045 -0.38639 -0.37047 -0.34600 -0.34221 -0.33935 -0.33829 -0.31739 -0.28633 -0.28483</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.83706747e-01 -2.82369901e+00 7.41925725e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.32919521e+02 -1.26383970e+01 2.75506077e+02 -1.30235621e+01 7.67830066e+00 2.70147199e+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">-3.5508 -2.2523 -0.0004 0.0004 0.0005 4.0703 10.7125 19.3037 23.7045</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="168">10.0668 19.2581 23.6871 27.9503 37.2700 42.4233 45.6803 53.0165 58.7075 69.0247 71.6203 83.9779 92.8804 100.9600 126.3649 142.6162 157.2273 175.5946 178.9452 185.9142 209.6506 231.1331 239.0358 251.5041 276.2002 279.3166 287.5992 302.3515 316.0267 345.5123 356.0564 386.5915 400.9886 420.6122 424.6208 430.4792 458.1092 465.7621 506.7966 515.9187 539.6716 608.2743 617.6571 633.7227 635.9454 643.5966 680.3675 715.1283 717.8611 728.5713 733.2730 736.1864 737.0533 781.4161 785.1925 804.0520 810.4600 818.1582 827.4069 878.1046 882.8391 883.7306 904.3897 930.6975 934.6783 959.0030 964.3720 969.4158 999.7712 1004.2349 1008.7037 1018.7116 1018.9800 1021.1456 1021.9852 1024.6295 1027.0506 1041.6862 1045.6355 1046.8251 1059.2381 1065.8987 1070.0922 1081.5539 1093.6790 1096.9758 1101.5896 1110.9944 1142.0047 1148.9091 1164.3678 1179.3651 1179.9268 1205.7718 1208.8680 1221.4136 1230.2166 1245.0198 1250.5854 1304.1845 1312.5707 1324.8907 1332.8870 1337.5839 1359.9364 1370.3056 1370.5006 1381.1160 1382.2297 1391.8104 1396.1431 1398.2910 1407.4932 1411.8009 1414.8262 1442.1251 1450.1199 1454.3050 1460.1506 1463.8954 1471.3566 1472.5032 1475.1982 1479.3900 1481.1819 1484.7832 1499.8580 1500.7699 1528.7757 1530.9235 1548.4005 1549.2547 1649.6428 1677.5401 1679.0821 1701.6255 1702.4502 2521.0965 2581.3493 2967.5652 2975.0174 2982.0881 3062.4076 3063.4607 3065.5799 3071.7414 3075.5436 3123.6664 3131.8347 3137.9400 3146.7466 3151.6893 3165.2247 3167.2241 3174.9202 3181.5232 3193.1739 3194.8475 3200.0630 3206.3565 3209.7230 3215.9476 3219.6257 3225.1330 3229.1004 3231.8925 3302.7316 3322.8714</array>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.720</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.717</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.557</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.712</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.538</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.488</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.404</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.331</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.187</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.732</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.563</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.139</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.468</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.959</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.425</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.890</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.417</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.876</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.792</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.857</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.343</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.772</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.326</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.750</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.235</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.641</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.871</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.215</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.619</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">41</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.162</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.566</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">42</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.014</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.436</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">43</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.995</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.420</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.242971e+31</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">30.385555</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">69.965326</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.141456e+15</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">14.150621</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">32.583009</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.200000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.301030</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.693147</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.404542e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.606964</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.818266</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.212295e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.326940</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.870903</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7378 -7.1771 1.8858</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6215</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.7857 -191.3319 -182.8570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9681 -0.6817 9.3005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2058 -10.3404 -1.8655 2.9681 -0.6817 9.3005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.4053 66.4328 -19.0337 -25.2174 -4.2471 24.7225 -3.2923 24.8963 7.0481 2.8070</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9503.2082 -3607.0681 -3562.0342 -384.3579 -135.1112 -8.1886 -8.1582 30.9672 0.4203 -2167.1307 -2156.7311 -1220.8833 -18.7665 -9.2269 -70.3186</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="439">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="106">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">2-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1326.2211264</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.754737</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750018</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.801E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.55E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.4941402</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.5233082</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-1325.6978182</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-1325.696874</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-1325.7930464</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.0407682,4.3646203,5.6761479,3.5902425,5.6474391,1.9498905</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H31B1I1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.7908799 1.0959351 0.0331731</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
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                        z3="-4.54168574"/>
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                  <bond atomRefs2="a29 a30" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">441.97496999999976</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H22BIN2.C4H9/c1-15(17-9-5-3-6-10-17)22-13-14-23(19(22)20-21)16(2)18-11-7-4-8-12-18;1-4(2)3/h3-16H,20H2,1-2H3;1-3H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jun-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
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                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H31BIN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
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               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=allcheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprint</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
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            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
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                        z3="-1.969891">
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                  </atom>
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                  </atom>
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                        y3="-1.691617"
                        z3="-0.639012">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="6.435934"
                        y3="-1.584325"
                        z3="1.489993">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="5.511067"
                        y3="-1.619458"
                        z3="-2.716811">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="7.008886"
                        y3="-2.270089"
                        z3="-0.832953">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a40"
                        x3="-2.915075"
                        y3="-1.471688"
                        z3="-0.992697">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a41"
                        x3="-3.616072"
                        y3="-0.458924"
                        z3="-0.329389">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="-3.295868"
                        y3="-2.801946"
                        z3="-0.790063">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a43"
                        x3="-4.666667"
                        y3="-0.770263"
                        z3="0.529494">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.3204"
                        y3="0.583742"
                        z3="-0.478641">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a45"
                        x3="-4.345095"
                        y3="-3.115648"
                        z3="0.073705">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.777962"
                        y3="-3.609719"
                        z3="-1.312793">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a47"
                        x3="-5.030977"
                        y3="-2.10013"
                        z3="0.737222">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.201517"
                        y3="0.032295"
                        z3="1.041505">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.63099"
                        y3="-4.159066"
                        z3="0.223347">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.854081"
                        y3="-2.345177"
                        z3="1.411903">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a51"
                        x3="2.303119"
                        y3="1.191606"
                        z3="1.456388">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="1.377848"
                        y3="1.783004"
                        z3="1.467423">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="2.222148"
                        y3="0.419555"
                        z3="2.235933">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="3.144885"
                        y3="1.855298"
                        z3="1.698431">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a55"
                        x3="-1.510165"
                        y3="-1.99105"
                        z3="-3.086126">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.199519"
                        y3="-3.003658"
                        z3="-2.788078">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.429773"
                        y3="-2.072137"
                        z3="-3.68203">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.718645"
                        y3="-1.564918"
                        z3="-3.718653">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a55" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
               </bondArray>
               <formula concise="C23H31BIN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">441.97496999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H22BIN2.C4H9/c1-15(17-9-5-3-6-10-17)22-13-14-23(19(22)20-21)16(2)18-11-7-4-8-12-18;1-4(2)3/h3-16H,20H2,1-2H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:51,55,36,47,32,34,43,45,30,31,41,42,3,2,10,12,29,40,1,6,15,9,8;17,21,25,16/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(22,23);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.4;4.3/rA:58nC3C3C3HHB4HNNCHCHHIC3CHHHCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:;s2;s2;s3;s1;s6;s1s2;s1s3;s9;s10;s8;s12;s6;s6;;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s10;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s12;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s10;s51;s51;s51;s12;s55;s55;s55;/rC:.3474,.0551,-1.1129;-.0477,-1.9623,-.225;1.1202,-1.5082,.2917;-.5954,-2.8805,-.0392;1.8088,-1.9571,1.0007;.1983,1.4001,-1.9699;-.4672,1.2271,-2.971;-.5105,-.9868,-1.0821;1.3469,-.2694,-.2667;2.495,.5857,.0745;2.4675,1.3964,-.6647;-1.7454,-1.0871,-1.8817;-1.9244,-.068,-2.2434;1.2743,1.9138,-2.2018;-.9718,2.8476,-.6072;-.444,-.1167,3.2431;.1806,-1.3159,3.8775;1.2332,-1.1327,4.1544;-.3378,-1.6075,4.8156;.1446,-2.1946,3.2137;-1.6325,-.272,2.3552;-2.5821,-.0889,2.9;-1.6119,.4606,1.5294;-1.7064,-1.2791,1.9191;-.1993,1.2287,3.8447;-.4147,2.036,3.1259;-.8544,1.4043,4.7237;.8383,1.3453,4.1976;3.7784,-.2014,-.1394;4.6253,-.5663,.9085;4.112,-.5895,-1.4437;5.7823,-1.3081,.6598;4.3926,-.2701,1.9329;5.2633,-1.3284,-1.6938;3.4553,-.3041,-2.2706;6.1031,-1.6916,-.639;6.4359,-1.5843,1.49;5.5111,-1.6195,-2.7168;7.0089,-2.2701,-.833;-2.9151,-1.4717,-.9927;-3.6161,-.4589,-.3294;-3.2959,-2.8019,-.7901;-4.6667,-.7703,.5295;-3.3204,.5837,-.4786;-4.3451,-3.1156,.0737;-2.778,-3.6097,-1.3128;-5.031,-2.1001,.7372;-5.2015,.0323,1.0415;-4.631,-4.1591,.2233;-5.8541,-2.3452,1.4119;2.3031,1.1916,1.4564;1.3778,1.783,1.4674;2.2221,.4196,2.2359;3.1449,1.8553,1.6984;-1.5102,-1.991,-3.0861;-1.1995,-3.0037,-2.7881;-2.4298,-2.0721,-3.682;-.7186,-1.5649,-3.7187;</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">chk=e6_tBuI_add2.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6/2,8</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">coments</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="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">12 12 12 1 1 11 1 14 14 12 1 12 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 1 1 3 1 2 2 0 1 0 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "e6_tBuI_add2.chk"</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">def2TZVPP</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1460</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1290</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1290</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1962</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1460</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">106</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2813.9163000302</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0616426750</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H31BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1738578 0.1036728 0.0927250</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">One-electron integral symmetry used in STVInt</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="8">Defaulting to unpruned grid for atomic number 53.</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= 1410 1410 1410 1410 1410 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1326.79720559648</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.05282505982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255619463343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.31718518363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264360123814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.31751971087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000334527237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.31759316951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073458643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.31760475663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011587118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.31760525170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000495073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.31760532037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.31760532947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.31760533094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.31760533113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.31760533121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-1327.31760533</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7550</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.136956462119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.644651663197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.366522938391e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1568569444 LenY=  1566436384</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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">0.7550</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="58">C C C H H B H N N C H C H H I C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="58">13 13 13 1 1 11 1 14 14 13 1 13 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.00006 0.00010 0.00023 -0.00003 0.00010 -0.00001 0.00000 0.00012 0.00030 -0.00014 0.00005 -0.00003 -0.00000 0.00001 0.00000 0.09642 -0.02746 0.00763 0.02726 0.00483 -0.02631 0.02513 0.01313 0.00152 -0.02700 0.00612 0.02505 0.00540 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00007 0.00002 0.00014 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00000 -0.00000 0.00202 0.00014 0.00028 0.00042 0.00004 -0.00000 -0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.06827 0.11532 0.25820 -0.14463 0.42635 -0.01190 0.02103 0.03735 0.09629 -0.15510 0.24039 -0.03183 -0.00288 0.04506 0.00136 108.39865 -30.86732 34.08777 121.86338 21.59389 -29.58262 112.32294 58.67886 6.77554 -30.35426 27.36571 111.95785 24.13321 0.03512 0.00791 -0.01460 0.00711 0.01008 0.00389 0.00476 -0.00513 -0.00403 -0.00454 0.00246 -0.01105 0.08227 0.02366 0.15876 0.09488 -0.02255 -0.03053 0.03177 0.13269 -0.00009 -0.02055 2.26561 0.64678 1.24040 1.88550 0.04999 -0.00317 -0.00728 -0.00256</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.02436 0.04115 0.09213 -0.05161 0.15213 -0.00425 0.00750 0.01333 0.03436 -0.05534 0.08578 -0.01136 -0.00103 0.01608 0.00048 38.67933 -11.01423 12.16337 43.48389 7.70524 -10.55582 40.07962 20.93808 2.41768 -10.83116 9.76477 39.94934 8.61133 0.01253 0.00282 -0.00521 0.00254 0.00360 0.00139 0.00170 -0.00183 -0.00144 -0.00162 0.00088 -0.00394 0.02936 0.00844 0.05665 0.03385 -0.00804 -0.01090 0.01134 0.04735 -0.00003 -0.00733 0.80843 0.23079 0.44261 0.67279 0.01784 -0.00113 -0.00260 -0.00091</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="58">-0.02277 0.03847 0.08613 -0.04824 0.14222 -0.00397 0.00701 0.01246 0.03212 -0.05174 0.08019 -0.01062 -0.00096 0.01503 0.00045 36.15790 -10.29623 11.37046 40.64925 7.20295 -9.86770 37.46690 19.57316 2.26008 -10.12509 9.12822 37.34512 8.04997 0.01171 0.00264 -0.00487 0.00237 0.00336 0.00130 0.00159 -0.00171 -0.00135 -0.00151 0.00082 -0.00368 0.02744 0.00789 0.05296 0.03165 -0.00752 -0.01019 0.01060 0.04426 -0.00003 -0.00686 0.75573 0.21574 0.41375 0.62894 0.01667 -0.00106 -0.00243 -0.00085</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="58">-0.001490 -0.002840 -0.001718 -0.001712 0.000156 -0.000878 -0.000576 -0.002274 -0.000881 0.000623 -0.000081 -0.000715 -0.000608 -0.000518 -0.001260 0.189297 -0.007687 0.004337 -0.006686 -0.006370 0.013860 0.013232 0.000724 0.002127 -0.009868 -0.007551 -0.006620 -0.002394 0.000835 0.001286 0.000266 0.000678 0.002197 0.000225 0.000000 0.000365 0.000666 0.000107 0.000260 -0.000399 0.000329 -0.000088 0.001000 0.000182 0.000198 -0.000334 0.000776 0.001524 0.000081 0.000833 0.002499 -0.000296 0.010713 0.001858 -0.000469 -0.000454 -0.000270 -0.000407</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="58">-0.001795 -0.000961 -0.001160 0.000642 -0.000201 -0.000703 -0.000506 -0.001718 -0.004552 -0.001765 -0.000843 -0.000841 -0.000830 -0.000448 0.000097 -0.541489 0.007977 -0.002524 0.003631 0.015549 -0.010514 -0.007552 -0.006953 -0.002588 0.009900 0.017038 0.005057 0.003659 -0.000948 -0.000875 -0.000578 -0.000361 -0.001193 -0.000269 -0.000501 -0.000300 -0.000340 -0.000217 -0.000181 -0.000861 -0.001304 -0.000473 -0.000897 -0.001392 -0.000137 0.000009 -0.000689 -0.001143 0.000109 -0.000374 -0.002327 0.001466 -0.005574 -0.000681 -0.000330 -0.000200 -0.000283 -0.000368</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="58">0.003285 0.003801 0.002878 0.001070 0.000045 0.001581 0.001082 0.003993 0.005433 0.001142 0.000924 0.001556 0.001437 0.000966 0.001163 0.352192 -0.000290 -0.001812 0.003055 -0.009179 -0.003346 -0.005680 0.006230 0.000461 -0.000032 -0.009488 0.001563 -0.001265 0.000113 -0.000411 0.000312 -0.000317 -0.001004 0.000044 0.000500 -0.000065 -0.000326 0.000110 -0.000079 0.001260 0.000975 0.000561 -0.000102 0.001209 -0.000061 0.000325 -0.000087 -0.000381 -0.000190 -0.000458 -0.000172 -0.001170 -0.005138 -0.001177 0.000799 0.000655 0.000553 0.000775</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="58">0.000202 -0.000918 -0.001388 0.000336 -0.003001 0.000081 -0.000006 -0.000786 -0.000556 0.000651 0.000627 0.000139 -0.000014 0.000187 -0.000191 0.099863 -0.006398 -0.010053 -0.002623 -0.005834 0.006971 -0.000598 -0.004591 0.008587 0.001356 -0.000466 -0.001454 0.009790 -0.000058 -0.000266 -0.000129 -0.000201 -0.000174 -0.000073 -0.000029 -0.000197 -0.000235 -0.000091 -0.000144 0.000463 0.000276 0.000611 0.000393 -0.000305 0.000735 0.000366 0.000743 -0.000061 0.000589 0.000669 0.004844 0.004759 0.004184 0.002352 0.000056 0.000080 0.000081 0.000013</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="58">-0.000640 -0.001603 -0.002591 0.000139 -0.003187 -0.000279 0.000021 -0.000967 -0.005988 -0.002647 -0.001508 0.000680 0.000626 -0.000493 0.000227 -0.822122 0.003474 0.008689 0.000520 -0.000565 0.007075 0.004371 0.012465 0.008010 -0.000376 -0.000677 -0.002555 0.006065 -0.001431 -0.000968 -0.000808 -0.000473 -0.000823 -0.000497 -0.000710 -0.000396 -0.000254 -0.000351 -0.000260 0.001280 0.001858 0.001214 0.001270 0.001989 0.000757 0.000484 0.001236 0.001316 0.000427 0.000501 -0.006449 -0.004006 -0.005405 -0.001250 0.000225 0.000162 0.000268 0.000056</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="58">-0.000393 0.004404 0.003069 0.002538 0.002871 -0.000757 -0.000363 0.002639 0.000963 -0.000594 -0.000827 0.000541 0.000005 -0.000629 -0.001974 -0.108981 -0.014034 -0.005928 -0.010604 -0.001912 -0.001424 0.001448 -0.004797 0.006963 0.012714 0.000862 0.010516 0.008342 0.000064 0.000104 0.000107 0.000085 0.000009 0.000097 0.000046 0.000106 0.000051 0.000095 0.000077 0.000773 0.000193 0.000863 0.000347 -0.000438 0.000636 0.000766 0.000424 -0.000026 0.000438 0.000239 -0.004598 -0.005008 -0.002040 -0.000641 0.000456 0.000571 0.000270 0.000261</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">-0.4244 0.9053 0.0162 0.8957 0.4171 0.1539 -0.1326 -0.0798 0.988</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.254 -0.202 0.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.072 0.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.067 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">-0.0779 0.8489 -0.5228 0.979 0.1643 0.1209 -0.1885 0.5024 0.8439</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0032 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.482 -0.428 0.91</vector3>
                     <vector3 dictRef="g:coupling.g">-0.172 -0.153 0.325</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 -0.143 0.304</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.9254 0.0898 0.3682 0.0888 0.8931 -0.4411 -0.3685 0.4409 0.8184</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0028 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.387 -0.378 0.764</vector3>
                     <vector3 dictRef="g:coupling.g">-0.138 -0.135 0.273</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.129 -0.126 0.255</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.7519 -0.516 0.4104 0.6561 0.5251 -0.542 0.0642 0.6768 0.7334</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.996 -0.831 1.827</vector3>
                     <vector3 dictRef="g:coupling.g">-0.355 -0.297 0.652</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.332 -0.277 0.609</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7873 0.2622 0.558 0.1565 0.7905 -0.5921 0.5964 -0.5535 -0.5813</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0029 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.656 -1.571 3.227</vector3>
                     <vector3 dictRef="g:coupling.g">-0.591 -0.561 1.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.552 -0.524 1.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.113 0.9478 0.2982 0.9879 -0.1393 0.0684 -0.1064 -0.2869 0.952</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.156 0.315</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.056 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.052 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1444 0.9673 0.2087 0.9894 -0.1385 -0.043 0.0127 -0.2127 0.977</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.312 -0.307 0.619</vector3>
                     <vector3 dictRef="g:coupling.g">-0.111 -0.11 0.221</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.104 -0.103 0.207</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.56 0.7978 -0.2234 0.8135 -0.4785 0.3306 -0.1569 0.3668 0.917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0022 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.116 -0.085 0.201</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.03 0.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.028 0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">-0.081 0.9865 -0.1424 0.8535 0.1425 0.5012 -0.5148 0.081 0.8535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.179 -0.173 0.352</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.062 0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.058 0.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">-0.4202 0.8874 -0.1894 0.6175 0.4326 0.657 -0.6649 -0.1591 0.7298</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.233 0.494</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.083 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.078 0.165</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6431 0.7476 -0.1658 0.5246 0.5879 0.6158 -0.5578 -0.309 0.7703</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.64 -0.614 1.253</vector3>
                     <vector3 dictRef="g:coupling.g">-0.228 -0.219 0.447</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.213 -0.205 0.418</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1142 0.9644 -0.2385 0.9587 -0.1699 -0.2279 0.2603 0.2026 0.944</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 -0.121 0.25</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.043 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.04 0.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2728 0.959 -0.0774 0.9231 -0.2836 -0.2599 0.2712 6.0E-4 0.9625</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.445 -0.416 0.861</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.148 0.307</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.139 0.287</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0266 0.9316 0.3625 0.9622 -0.1222 0.2434 -0.271 -0.3423 0.8996</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.367 -0.355 0.722</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.127 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.119 0.241</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">0.1 0.7944 0.5992 0.9922 -0.0344 -0.1199 0.0746 -0.6065 0.7916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.152 -0.138 0.29</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.049 0.103</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.046 0.097</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.648 -0.5567 0.5198 0.3646 0.8259 0.43 -0.6687 -0.0891 0.7382</matrix>
                     <vector3 dictRef="g:coupling.au">-0.556 -0.5541 1.1101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-74.606 -74.361 148.967</vector3>
                     <vector3 dictRef="g:coupling.g">-26.621 -26.534 53.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-24.886 -24.804 49.69</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4747 0.6145 0.6301 0.8441 -0.115 -0.5237 -0.2493 0.7805 -0.5733</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0114 -0.009 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.524 -1.204 2.728</vector3>
                     <vector3 dictRef="g:coupling.g">-0.544 -0.43 0.973</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.508 -0.402 0.91</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">0.6136 0.785 -0.0856 -0.3349 0.3569 0.872 0.7151 -0.5064 0.4819</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0076 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.195 -4.042 9.236</vector3>
                     <vector3 dictRef="g:coupling.g">-1.854 -1.442 3.296</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.733 -1.348 3.081</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">0.6614 0.5683 0.4895 0.7424 -0.4026 -0.5355 -0.1073 0.7176 -0.6882</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0056 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.564 -3.008 7.573</vector3>
                     <vector3 dictRef="g:coupling.g">-1.629 -1.073 2.702</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.523 -1.003 2.526</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.427 0.1653 0.889 0.8721 0.1847 -0.4531 -0.2391 0.9688 -0.0653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0073 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.232 -3.901 9.133</vector3>
                     <vector3 dictRef="g:coupling.g">-1.867 -1.392 3.259</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.745 -1.301 3.047</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">-0.3137 0.8859 0.3417 -0.1905 -0.4113 0.8914 0.9302 0.2146 0.2978</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0135 -0.0042 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.816 -0.564 2.38</vector3>
                     <vector3 dictRef="g:coupling.g">-0.648 -0.201 0.849</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.606 -0.188 0.794</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">0.1378 0.8013 -0.5822 -0.164 0.5982 0.7844 0.9768 -0.0126 0.2139</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -0.0055 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.646 -2.929 7.575</vector3>
                     <vector3 dictRef="g:coupling.g">-1.658 -1.045 2.703</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.55 -0.977 2.527</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">0.7474 0.5014 -0.4359 -0.2644 0.8263 0.4972 0.6095 -0.2564 0.7502</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0084 0.018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.136 -4.466 9.602</vector3>
                     <vector3 dictRef="g:coupling.g">-1.833 -1.594 3.426</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.713 -1.49 3.203</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5017 0.8437 -0.1907 -0.5746 -0.1603 0.8026 0.6466 0.5123 0.5653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 -0.0067 0.0159</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.945 -3.556 8.501</vector3>
                     <vector3 dictRef="g:coupling.g">-1.765 -1.269 3.033</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.65 -1.186 2.836</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">0.8603 -0.3093 0.4053 -0.5089 -0.4711 0.7205 0.0319 0.8261 0.5627</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 -0.0081 0.0186</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.413 -1.084 2.498</vector3>
                     <vector3 dictRef="g:coupling.g">-0.504 -0.387 0.891</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.471 -0.362 0.833</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">0.2931 -0.0257 0.9557 0.9559 0.0286 -0.2923 -0.0198 0.9993 0.0329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0074 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.185 -3.926 9.111</vector3>
                     <vector3 dictRef="g:coupling.g">-1.85 -1.401 3.251</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.73 -1.309 3.039</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">0.6352 -0.4364 0.6373 0.7612 0.4936 -0.4207 -0.1309 0.7523 0.6456</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 -0.0062 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.367 -3.281 7.648</vector3>
                     <vector3 dictRef="g:coupling.g">-1.558 -1.171 2.729</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.457 -1.095 2.551</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7978 -0.6025 0.0225 -0.3147 -0.3844 0.8679 0.5142 0.6995 0.4963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0072 0.0168</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.131 -3.82 8.951</vector3>
                     <vector3 dictRef="g:coupling.g">-1.831 -1.363 3.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.711 -1.274 2.986</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">0.5871 -0.2629 0.7657 0.184 0.9644 0.19 0.7884 -0.0294 -0.6145</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.127 0.262</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.045 0.093</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.042 0.087</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">0.1945 0.9649 0.1762 0.3766 -0.2393 0.8949 0.9057 -0.1077 -0.4099</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 -0.113 0.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.04 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.038 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.2226 0.9713 0.0834 0.6845 -0.2167 0.6961 -0.6942 0.0979 0.7131</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.069 0.149</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.025 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.023 0.05</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">0.3647 -0.0381 0.9303 0.1721 0.9847 -0.0271 0.9151 -0.17 -0.3657</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.068 -0.054 0.121</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.019 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.018 0.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.2013 0.6919 0.6934 -0.1293 0.7205 -0.6813 0.971 -0.0475 -0.2345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.659 -0.624 1.283</vector3>
                     <vector3 dictRef="g:coupling.g">-0.235 -0.223 0.458</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 -0.208 0.428</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.59 -0.2791 0.7576 0.2747 0.9518 0.1368 0.7593 -0.1274 -0.6382</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.051 -0.037 0.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.018 -0.013 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.017 -0.012 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">-0.5678 0.7 -0.4331 0.5865 0.7132 0.3838 -0.5775 0.0361 0.8156</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.27 -0.267 0.536</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.095 0.191</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.089 0.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2814 0.959 0.0337 0.4675 -0.1677 0.8679 0.838 -0.2285 -0.4955</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.047 -0.04 0.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.013 0.029</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">0.3024 0.7923 0.5299 0.0696 -0.5728 0.8168 0.9507 -0.2101 -0.2283</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.205 0.416</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.073 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.068 0.139</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">-0.4516 0.6434 -0.6181 0.5623 0.7431 0.3627 -0.6927 0.1838 0.6974</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.13 -0.128 0.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.046 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.043 0.086</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">0.3445 0.9305 0.1246 0.3973 -0.2647 0.8787 0.8505 -0.2532 -0.4609</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.119 -0.117 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.042 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.079</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">-0.5995 0.798 0.0626 0.6541 0.5334 -0.5363 0.4613 0.2806 0.8417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.154 -0.144 0.298</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.051 0.106</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.048 0.099</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">-0.4328 0.8599 0.2708 0.6319 0.5035 -0.5892 0.6429 0.0839 0.7613</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.185 -0.159 0.344</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.057 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.053 0.115</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">-0.662 -0.321 0.6773 -0.505 0.8588 -0.0865 0.5539 0.3993 0.7306</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.139 -0.123 0.262</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.044 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.041 0.087</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.187 0.8125 -0.5521 -0.5413 0.5542 0.6323 0.8198 0.1806 0.5434</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.14 -0.119 0.259</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.042 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.04 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">-0.1161 0.9628 0.2439 0.7862 0.2391 -0.5698 0.6069 -0.1256 0.7848</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.782 -0.721 1.503</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.257 0.536</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.241 0.501</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">-0.2253 0.8236 -0.5205 0.7272 -0.2133 -0.6524 0.6484 0.5255 0.5509</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.094 0.193</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.033 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.031 0.064</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">-0.3628 -0.6259 0.6904 0.8554 -0.5176 -0.0198 0.3697 0.5834 0.7232</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.333 -0.302 0.635</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.108 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.101 0.212</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5826 0.6753 0.4524 -0.2269 -0.6695 0.7073 0.7805 0.3094 0.5433</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.14 -0.119 0.259</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.042 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.04 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.0426 0.9983 -0.0398 -0.4531 0.0548 0.8898 0.8904 -0.0199 0.4547</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.611 -0.562 1.172</vector3>
                     <vector3 dictRef="g:coupling.g">-0.218 -0.2 0.418</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.204 -0.187 0.391</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">-0.2871 -0.3584 0.8883 0.7293 -0.683 -0.0398 0.621 0.6365 0.4575</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.263 0.533</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.094 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.088 0.178</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">-0.3031 0.9055 -0.2971 -0.3875 0.1677 0.9065 0.8706 0.3899 0.3</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.361 -0.335 0.696</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.12 0.248</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.112 0.232</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1269 0.7055 0.6972 0.7169 -0.551 0.4271 0.6855 0.4457 -0.5757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0051 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.805 -0.68 1.485</vector3>
                     <vector3 dictRef="g:coupling.g">-0.287 -0.243 0.53</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.269 -0.227 0.495</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">0.2349 0.4763 0.8473 0.8067 -0.5818 0.1034 0.5423 0.6592 -0.5209</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0042 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.719 -2.263 4.982</vector3>
                     <vector3 dictRef="g:coupling.g">-0.97 -0.808 1.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.907 -0.755 1.662</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">0.0716 0.6578 0.7498 -0.3697 0.7157 -0.5925 0.9264 0.2348 -0.2945</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.006 0.0135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.972 -3.226 7.198</vector3>
                     <vector3 dictRef="g:coupling.g">-1.417 -1.151 2.568</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.325 -1.076 2.401</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">-0.5413 0.8254 -0.1604 0.1511 0.2832 0.9471 0.8272 0.4884 -0.278</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.12 -0.837 1.957</vector3>
                     <vector3 dictRef="g:coupling.g">-0.4 -0.299 0.698</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.374 -0.279 0.653</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">0.7928 0.5215 -0.3155 -0.5892 0.7881 -0.178 0.1558 0.327 0.9321</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.064 0.134</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.023 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.021 0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">0.1579 0.8739 -0.4597 0.9793 -0.1982 -0.0404 0.1264 0.4439 0.8871</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.259 -0.255 0.514</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.091 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.085 0.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.117 0.9613 -0.2494 0.9545 0.0395 -0.2955 0.2742 0.2727 0.9222</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.186 0.38</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.067 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.062 0.127</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28391.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-06-26T19:05:32.000</scalar>
               </property>
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2.12511 2.13979 2.14356 2.14865 2.15461 2.16400 2.16903 2.17774 2.18374 2.18972 2.19448 2.19786 2.19962 2.21317 2.22219 2.23608 2.24027 2.26056 2.26610 2.27048 2.28103 2.29305 2.29864 2.30791 2.32334 2.33174 2.34551 2.36206 2.36436 2.37088 2.37287 2.37542 2.38375 2.38598 2.39942 2.40317 2.40557 2.41237 2.42018 2.43143 2.43505 2.44717 2.45014 2.45480 2.46507 2.47588 2.48725 2.49176 2.49734 2.50994 2.51849 2.51960 2.53101 2.53232 2.54527 2.56023 2.56547 2.57193 2.57819 2.59966 2.60394 2.61819 2.62211 2.63189 2.63437 2.64153 2.64622 2.65914 2.67139 2.67539 2.67819 2.68214 2.68631 2.69474 2.70538 2.71327 2.72318 2.73130 2.73986 2.74938 2.75298 2.75972 2.76635 2.77520 2.77788 2.78416 2.78652 2.79671 2.80071 2.80488 2.80742 2.81322 2.81485 2.81890 2.82474 2.82607 2.83476 2.84209 2.85321 2.85437 2.85854 2.86274 2.86829 2.87173 2.87456 2.88095 2.88448 2.88898 2.89096 2.89613 2.90146 2.90695 2.91064 2.91982 2.92419 2.92712 2.93354 2.93503 2.94124 2.94744 2.95757 2.96038 2.96841 2.97565 2.97982 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3.49837 3.50240 3.50804 3.50953 3.51857 3.52080 3.52471 3.52656 3.52948 3.53541 3.54105 3.54496 3.54825 3.55546 3.55995 3.56419 3.56466 3.57224 3.57355 3.58042 3.58543 3.59215 3.59577 3.59963 3.60200 3.60651 3.60997 3.61449 3.61694 3.61863 3.62380 3.63099 3.63499 3.64018 3.64155 3.64785 3.65259 3.65515 3.66234 3.66448 3.66699 3.66980 3.67113 3.67778 3.68500 3.68807 3.69394 3.69663 3.70658 3.71913 3.72425 3.73231 3.73426 3.74090 3.74702 3.74757 3.75067 3.76184 3.76654 3.77530 3.77761 3.77946 3.79184 3.79593 3.80038 3.80733 3.80989 3.81353 3.81686 3.82576 3.82922 3.83677 3.83856 3.84023 3.84547 3.84608 3.85344 3.85649 3.86002 3.86115 3.86658 3.87179 3.88028 3.88152 3.89066 3.89355 3.89565 3.89946 3.90591 3.90975 3.91252 3.91612 3.92018 3.92837 3.93562 3.93885 3.94206 3.94551 3.95305 3.95721 3.96758 3.97406 3.98152 3.98985 3.99248 4.00098 4.00656 4.01088 4.01577 4.01786 4.02369 4.02960 4.03728 4.04074 4.04863 4.05072 4.05613 4.06158 4.06696 4.07074 4.07380 4.07459 4.07862 4.08353 4.09222 4.09501 4.09630 4.09856 4.10460 4.10999 4.11627 4.11806 4.12409 4.13269 4.13828 4.14549 4.14797 4.15654 4.15808 4.15977 4.16694 4.16897 4.17961 4.18280 4.18666 4.19103 4.19339 4.20321 4.20652 4.21015 4.21409 4.22243 4.22679 4.23194 4.23946 4.24025 4.24463 4.24681 4.25618 4.25676 4.26401 4.27016 4.27536 4.27979 4.28928 4.29023 4.29119 4.29507 4.29946 4.30479 4.31144 4.31530 4.31827 4.32252 4.32528 4.32665 4.33533 4.33697 4.33831 4.34135 4.34397 4.34946 4.35204 4.35372 4.35604 4.36180 4.36381 4.36547 4.37004 4.37233 4.38222 4.38773 4.39120 4.40057 4.41380 4.41890 4.42083 4.42410 4.42910 4.43175 4.44062 4.44791 4.45415 4.45546 4.45964 4.46806 4.47614 4.48498 4.48938 4.49777 4.50137 4.50606 4.51025 4.51496 4.52177 4.52784 4.53873 4.54838 4.55564 4.56035 4.56124 4.56907 4.58835 4.59439 4.59985 4.61269 4.61913 4.62659 4.63311 4.63695 4.64491 4.65044 4.65990 4.66158 4.66734 4.67531 4.68739 4.69917 4.70342 4.70688 4.71637 4.72938 4.73556 4.73706 4.74327 4.75027 4.75267 4.75946 4.77259 4.77774 4.78002 4.78518 4.78867 4.80022 4.80127 4.80410 4.80607 4.81810 4.82033 4.82204 4.82668 4.83262 4.83624 4.84404 4.84797 4.85673 4.85988 4.86517 4.86753 4.87604 4.88018 4.89114 4.89781 4.91099 4.91991 4.92872 4.93015 4.93725 4.94097 4.95439 4.95998 4.96351 4.97072 4.97234 4.98292 4.98726 4.99207 4.99919 5.01756 5.02491 5.04184 5.04457 5.06071 5.06589 5.07731 5.07914 5.08389 5.09573 5.10624 5.10976 5.11430 5.12646 5.13567 5.14401 5.15554 5.15728 5.16966 5.18310 5.18822 5.20955 5.21770 5.22238 5.22711 5.23348 5.25653 5.26376 5.26904 5.27771 5.27922 5.28526 5.28983 5.29011 5.29787 5.30425 5.30883 5.31661 5.32022 5.32754 5.34047 5.34789 5.35403 5.36293 5.37478 5.38793 5.39098 5.40245 5.40868 5.41325 5.41443 5.42203 5.42901 5.43313 5.43845 5.44585 5.45134 5.45411 5.45789 5.46695 5.47231 5.47339 5.48423 5.49116 5.49814 5.50844 5.51446 5.52207 5.52634 5.54013 5.54869 5.55926 5.56305 5.56832 5.57163 5.58381 5.58963 5.59387 5.59981 5.61505 5.62383 5.63970 5.65389 5.67986 5.68132 5.69157 5.71104 5.72116 5.73694 5.74273 5.75588 5.76812 5.77306 5.78576 5.78920 5.79370 5.80466 5.80715 5.81554 5.82447 5.83336 5.84545 5.84828 5.85462 5.88594 5.89916 5.91297 5.91823 5.96233 5.99096 6.01692 6.07948 6.10245 6.11268 6.12681 6.13230 6.15126 6.16849 6.22995 6.26069 6.27860 6.34412 6.40190 6.69724 6.73047 6.74054 15.65268 22.84127 22.87638 22.92192 23.08604 23.20212 23.21000 23.27641 23.28151 23.31355 23.31639 23.36878 23.38121 23.43576 23.49443 23.50239 23.63322 23.67041 23.77417 23.79455 23.83930 23.88405 24.15621 24.16634 33.36693 33.45912 34.89890 34.92860 35.12678 43.11448 119.82380</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7509 -7.1135 1.7944</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5423</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-169.6538 -192.9556 -183.7141</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3316 -0.8422 9.0891</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4540 -10.8478 -1.6063 3.3316 -0.8422 9.0891</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.2736 62.8235 -22.7603 -24.5130 -5.8262 25.6717 -3.0933 25.0361 5.8293 3.1442</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9551.3344 -3661.5141 -3607.2287 -392.3034 -143.1711 4.3352 -8.6142 26.0592 0.0527 -2183.1249 -2165.8521 -1238.3910 -18.5308 -10.6511 -70.8595</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1185">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
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