<?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-IRENE4168</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">tbu_biphenylene_h2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2023</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:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</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">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.71086"
                        y3="1.16318"
                        z3="0.01373"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.56693"
                        y3="2.29085"
                        z3="-0.00177"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.77353"
                        y3="1.38152"
                        z3="0.01869"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.90995"
                        y3="0.25895"
                        z3="0.02494"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.13258"
                        y3="1.2517"
                        z3="0.01994"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.37674"
                        y3="-1.02009"
                        z3="0.0177"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.62723"
                        y3="-0.0788"
                        z3="0.02493"/>
                  <atom elementType="H"
                        id="a8"
                        x3="4.81307"
                        y3="2.09459"
                        z3="0.0149"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.78722"
                        y3="-1.17503"
                        z3="0.02053"/>
                  <atom elementType="H"
                        id="a10"
                        x3="5.69932"
                        y3="-0.24102"
                        z3="0.02777"/>
                  <atom elementType="H"
                        id="a11"
                        x3="4.21549"
                        y3="-2.17196"
                        z3="0.01778"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.08144"
                        y3="3.56668"
                        z3="-0.04243"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.70499"
                        y3="4.45248"
                        z3="-0.05955"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3305"
                        y3="3.65911"
                        z3="-0.06712"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.79135"
                        y3="4.64071"
                        z3="-0.10387"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.14837"
                        y3="2.54126"
                        z3="-0.04646"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.65954"
                        y3="1.20042"
                        z3="0.0010"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.22006"
                        y3="2.70723"
                        z3="-0.06976"/>
                  <atom elementType="B"
                        id="a19"
                        x3="-1.63523"
                        y3="-0.07821"
                        z3="0.01148"/>
                  <atom elementType="N"
                        id="a20"
                        x3="1.45614"
                        y3="-2.12725"
                        z3="-0.00856"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.47466"
                        y3="-2.8591"
                        z3="-1.2775"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.41936"
                        y3="-3.39462"
                        z3="-1.43001"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65374"
                        y3="-3.57997"
                        z3="-1.28103"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.3272"
                        y3="-2.1552"
                        z3="-2.09772"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.5642"
                        y3="-3.01137"
                        z3="1.15335"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.70728"
                        y3="-3.68935"
                        z3="1.16147"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.48487"
                        y3="-3.60719"
                        z3="1.13556"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.54696"
                        y3="-2.41039"
                        z3="2.06288"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.34215"
                        y3="-0.39196"
                        z3="-1.43887"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.32038"
                        y3="-0.3629"
                        z3="1.47318"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.64318"
                        y3="-1.88097"
                        z3="-1.68716"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.06475"
                        y3="-2.01635"
                        z3="-2.69129"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.73058"
                        y3="-2.48467"
                        z3="-1.63294"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.35802"
                        y3="-2.29399"
                        z3="-0.97536"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.41454"
                        y3="0.0630"
                        z3="-2.58061"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.24181"
                        y3="1.14206"
                        z3="-2.56445"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.43428"
                        y3="-0.42374"
                        z3="-2.51136"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.84605"
                        y3="-0.19551"
                        z3="-3.55587"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-3.66729"
                        y3="0.38453"
                        z3="-1.55773"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.09677"
                        y3="0.25137"
                        z3="-2.55898"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.40767"
                        y3="0.03318"
                        z3="-0.83346"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.52943"
                        y3="1.4592"
                        z3="-1.40493"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-3.17001"
                        y3="-1.6398"
                        z3="1.5330"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.51548"
                        y3="-1.81905"
                        z3="2.55932"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.05841"
                        y3="-1.5695"
                        z3="0.89963"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.5995"
                        y3="-2.52006"
                        z3="1.2179"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-3.21874"
                        y3="0.82247"
                        z3="1.8839"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.00249"
                        y3="1.02546"
                        z3="1.14885"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.71251"
                        y3="0.6015"
                        z3="2.83865"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.63925"
                        y3="1.7386"
                        z3="2.02228"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-1.22025"
                        y3="-0.48971"
                        z3="2.54361"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.59648"
                        y3="-1.37245"
                        z3="2.36746"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.56449"
                        y3="0.38566"
                        z3="2.55907"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.66367"
                        y3="-0.59537"
                        z3="3.54171"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.83655"
                        y3="-0.94683"
                        z3="0.01382"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.54554"
                        y3="-1.71826"
                        z3="0.05102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" 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 a35" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
               </bondArray>
               <formula concise="C22H32BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.05309999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H32BN/c1-21(2,3)23(22(4,5)6)17-13-9-11-15-16-12-10-14-18(24(7)8)20(16)19(15)17/h9-14,23-24H,1-8H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,35,39,43,47,51,21,25,14,7,12,5,16,9,2,3,17,6,1,4,29,30,19,20/E:(1,2,3,4,5,6)(7,8)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.4,24.4/rA:56nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCCCHHHCHHHCHHHCHHHCHHHCHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s29;s31;s31;s31;s29;s35;s35;s35;s29;s39;s39;s39;s30;s43;s43;s43;s30;s47;s47;s47;s30;s51;s51;s51;s19;s20;/rC:.7109,1.1632,.0137;1.5669,2.2908,-.0018;2.7735,1.3815,.0187;1.91,.259,.0249;4.1326,1.2517,.0199;2.3767,-1.0201,.0177;4.6272,-.0788,.0249;4.8131,2.0946,.0149;3.7872,-1.175,.0205;5.6993,-.241,.0278;4.2155,-2.172,.0178;1.0814,3.5667,-.0424;1.705,4.4525,-.0595;-.3305,3.6591,-.0671;-.7913,4.6407,-.1039;-1.1484,2.5413,-.0465;-.6595,1.2004,.001;-2.2201,2.7072,-.0698;-1.6352,-.0782,.0115;1.4561,-2.1273,-.0086;1.4747,-2.8591,-1.2775;2.4194,-3.3946,-1.43;.6537,-3.58,-1.281;1.3272,-2.1552,-2.0977;1.5642,-3.0114,1.1534;.7073,-3.6894,1.1615;2.4849,-3.6072,1.1356;1.547,-2.4104,2.0629;-2.3422,-.392,-1.4389;-2.3204,-.3629,1.4732;-2.6432,-1.881,-1.6872;-3.0648,-2.0164,-2.6913;-1.7306,-2.4847,-1.6329;-3.358,-2.294,-.9754;-1.4145,.063,-2.5806;-1.2418,1.1421,-2.5644;-.4343,-.4237,-2.5114;-1.846,-.1955,-3.5559;-3.6673,.3845,-1.5577;-4.0968,.2514,-2.559;-4.4077,.0332,-.8335;-3.5294,1.4592,-1.4049;-3.17,-1.6398,1.533;-3.5155,-1.8191,2.5593;-4.0584,-1.5695,.8996;-2.5995,-2.5201,1.2179;-3.2187,.8225,1.8839;-4.0025,1.0255,1.1488;-3.7125,.6015,2.8386;-2.6393,1.7386,2.0223;-1.2203,-.4897,2.5436;-.5965,-1.3724,2.3675;-.5645,.3857,2.5591;-1.6637,-.5954,3.5417;-.8366,-.9468,.0138;.5455,-1.7183,.051;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.02/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=tbu_biphenylene_h2.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=tbu_biphenylene_h2.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</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">tbu_biphenylene_h2</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 47 47 47 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 55 21 25 56 22 23 24 26 27 28 31 35 39 43 47 51 32 33 34 36 37 38 40 41 42 44 45 46 48 49 50 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4159 1.5019 1.371 1.511 1.3657 1.4163 1.3652 1.3616 1.4195 1.0833 1.419 1.4401 1.3811 1.0843 1.085 1.0834 1.4152 1.085 1.3852 1.428 1.0847 1.6084 1.6437 1.6392 1.18 1.465 1.464 1.0 1.0966 1.0925 1.0909 1.0927 1.0968 1.0903 1.5393 1.5398 1.5405 1.5349 1.543 1.5402 1.0974 1.0956 1.0901 1.0929 1.0966 1.0973 1.0976 1.0937 1.0942 1.0976 1.0933 1.0953 1.0935 1.0973 1.0928 1.0951 1.0939 1.0973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 29 29 30 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 19 19 31 31 35 19 19 19 43 43 47 29 29 29 32 32 33 29 29 29 36 36 37 29 29 29 40 40 41 30 30 30 44 44 45 30 30 30 48 48 49 30 30 30 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 47 47 47 47 47 47 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 55 30 55 55 21 25 56 25 56 56 22 23 24 23 24 24 26 27 28 27 28 28 31 35 39 35 39 39 43 47 51 47 51 51 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 48 49 50 49 50 50 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">89.8207 125.6358 144.538 90.1925 121.9669 147.8307 89.4354 148.4464 122.1138 90.5492 147.0618 122.3768 115.8507 123.4575 120.6916 116.3177 120.2069 123.4707 122.1426 118.9983 118.8584 121.1932 119.5165 119.2903 124.0341 114.5957 121.3697 118.9104 122.418 118.6715 123.7879 117.3566 118.8555 111.5924 125.7827 122.6172 114.0098 113.4172 100.0564 125.023 98.7624 98.8178 113.0648 113.7413 105.4615 112.6324 105.5115 105.4807 112.044 108.8399 109.1005 108.9445 109.0867 108.7701 108.826 112.1569 109.1484 108.7451 108.8689 109.0412 114.2731 109.8021 109.9885 106.5001 107.8741 108.184 114.2422 110.3215 109.6018 107.8446 107.4456 107.1055 110.0017 111.2332 112.9194 107.2953 107.3867 107.768 112.0836 111.1325 110.6399 107.218 107.9312 107.6423 110.2325 111.6724 112.0808 107.4717 107.2079 107.9589 110.2746 111.9453 111.6576 107.2423 107.5593 107.9548 112.3941 109.8082 111.653 107.4412 108.0324 107.2921 111.1874 111.8477 110.5768 107.8103 107.3894 107.8461</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="158">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 30 30 30 55 55 55 17 17 17 29 29 29 55 55 55 6 6 6 25 25 25 56 56 56 6 6 6 21 21 21 56 56 56 19 19 19 35 35 35 39 39 39 19 19 19 31 31 31 39 39 39 19 19 19 31 31 31 35 35 35 19 19 19 47 47 47 51 51 51 19 19 19 43 43 43 51 51 51 19 19 19 43 43 43 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 47 47 47 47 47 47 47 47 47 51 51 51 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 56 21 25 56 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 55 29 30 55 31 35 39 31 35 39 31 35 39 43 47 51 43 47 51 43 47 51 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 48 49 50 48 49 50 48 49 50 52 53 54 52 53 54 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">-0.3483 178.8099 -179.6737 -0.5154 0.3716 -178.1513 179.4266 0.9036 0.6848 179.6906 -178.1523 0.8535 0.3694 179.4671 -178.2894 0.8084 -179.7345 0.0069 -1.3155 178.4259 -0.3483 178.7008 -179.7908 -0.7417 -178.8015 1.0423 0.1333 179.9771 179.0214 -0.2248 0.7704 -178.4758 0.3815 -179.9015 -179.467 0.2501 -0.2516 179.8352 178.9674 -0.9458 110.7039 -119.1901 -4.0903 -68.4861 61.6199 176.7198 -0.33 179.5834 179.9526 -0.134 -179.7536 0.2283 -0.0046 179.9773 -0.0068 -179.8992 179.9752 0.0828 -0.4282 -179.4707 179.4627 0.4202 -105.2565 103.3926 -0.8759 73.646 -77.705 178.0266 149.7467 30.175 -88.7664 -62.7489 177.6793 58.738 44.5537 -75.0181 166.0406 -175.5573 62.7649 -54.9346 36.7731 -84.9047 157.3958 -70.502 167.8202 50.1207 67.9777 -171.4753 -52.9237 -62.6867 57.8603 176.4119 -177.2582 -56.7112 61.8404 168.248 -71.3923 49.5576 -61.4305 58.9291 179.879 53.1596 173.5192 -65.5309 -177.1105 -58.3695 62.9448 -55.7 63.041 -175.6447 60.2449 178.9859 -59.6998 -62.9233 57.0303 176.5552 172.8587 -67.1878 52.3371 57.122 177.0756 -63.3995 174.8148 -65.793 55.4894 -59.9506 59.4416 -179.276 54.8864 174.2786 -64.439 174.5102 -66.1811 54.9894 -62.4592 56.8496 178.0201 52.6954 172.0042 -66.8253 57.616 177.1523 -63.9718 -67.778 51.7583 170.6342 176.8433 -63.6204 55.2555 -65.6076 54.9789 175.1903 59.0577 179.6441 -60.1445 174.7023 -64.7112 55.5002</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="158">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 22 out of a maximum of 300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="162">0.00118 0.00228 0.00249 0.00258 0.00281 0.00298 0.00367 0.00544 0.00628 0.00829 0.00978 0.01271 0.01331 0.01431 0.01624 0.01761 0.01837 0.01883 0.01988 0.02022 0.02045 0.02089 0.02117 0.02126 0.02211 0.02292 0.02309 0.02503 0.03336 0.03755 0.03991 0.04183 0.04441 0.04947 0.05167 0.05253 0.05285 0.05314 0.05317 0.05331 0.05370 0.05409 0.05411 0.05430 0.05453 0.05491 0.05559 0.05732 0.05990 0.06146 0.06163 0.06252 0.06301 0.06397 0.06968 0.07167 0.08242 0.14154 0.14868 0.15098 0.15693 0.15758 0.15861 0.15886 0.15931 0.15958 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16018 0.16021 0.16027 0.16043 0.16091 0.16116 0.16218 0.16259 0.16312 0.16419 0.17075 0.17496 0.17965 0.18853 0.20517 0.21626 0.21790 0.22150 0.22333 0.23417 0.23598 0.24010 0.24172 0.24568 0.25086 0.25725 0.27171 0.27640 0.28364 0.28541 0.28703 0.28944 0.29044 0.29370 0.31495 0.33164 0.33941 0.33952 0.33973 0.33977 0.33985 0.34009 0.34054 0.34085 0.34175 0.34214 0.34256 0.34359 0.34389 0.34442 0.34487 0.34497 0.34523 0.34564 0.34609 0.34671 0.34760 0.34815 0.34907 0.34975 0.35393 0.35406 0.35482 0.35587 0.35597 0.35643 0.36301 0.36583 0.38067 0.38694 0.39933 0.40122 0.40547 0.41333 0.42794 0.44010 0.46570 0.47607 0.48126 0.50078 0.50600 0.51759 1.19979</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.91733605e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="324">2.67394 2.82892 2.59364 2.85613 2.58238 2.68288 2.57799 2.56433 2.68758 2.04683 2.67517 2.76830 2.60547 2.04807 2.04918 2.04734 2.67523 2.05116 2.62242 2.69948 2.04993 3.08190 3.15199 3.14595 2.39424 2.80955 2.80666 2.02171 2.05850 2.05905 2.05719 2.05897 2.05863 2.05635 2.90877 2.90996 2.90391 2.90094 2.90838 2.90998 2.07802 2.07268 2.06213 2.06688 2.07483 2.07738 2.07824 2.06760 2.06839 2.07821 2.06703 2.07146 2.06641 2.07763 2.06687 2.07279 2.06958 2.07732 1.56834 2.21646 2.49808 1.57630 2.12088 2.58567 1.55515 2.59914 2.12873 1.58338 2.58376 2.11579 2.02966 2.15201 2.10151 2.06418 2.08157 2.13733 2.13440 2.07729 2.07149 2.09358 2.10359 2.08602 2.16893 1.99401 2.12023 2.07088 2.14166 2.07064 2.16802 2.04601 2.06915 1.92533 2.15212 2.20560 1.94709 1.93026 1.84816 2.12501 1.78032 1.79862 1.96711 1.97937 1.83178 1.96653 1.83390 1.87065 1.91279 1.89300 1.88640 1.92805 1.92540 1.91742 1.89278 1.91423 1.89136 1.92079 1.92115 1.92303 1.95057 1.90579 1.99025 1.85006 1.88012 1.88063 1.96858 1.98933 1.88968 1.87907 1.86531 1.86532 1.93412 1.93378 1.96720 1.87490 1.87383 1.87616 1.95602 1.93800 1.93979 1.86817 1.88046 1.87775 1.93712 1.94827 1.95274 1.87266 1.87025 1.87878 1.93442 1.95243 1.94496 1.87059 1.87858 1.87933 1.95826 1.93084 1.94649 1.87464 1.88056 1.86910 1.93440 1.95035 1.94397 1.88082 1.87120 1.87976 -0.00352 3.11788 -3.12396 -0.00256 0.00375 -3.10909 3.11718 0.00434 0.00338 3.12797 -3.10294 0.02164 0.00372 3.12215 -3.10525 0.01318 -3.13579 0.00019 -0.03246 3.10352 -0.00351 3.12028 -3.13102 -0.00722 -3.11314 0.02438 0.00115 3.13868 3.11487 -0.01175 0.00690 -3.11972 0.00493 -3.14056 -3.13272 0.00497 -0.00090 3.14134 3.12521 -0.01573 1.92984 -2.09257 -0.05637 -1.19612 1.06465 3.10085 -0.00517 3.13578 3.14031 -0.00192 -3.13809 0.00075 -0.00193 3.13691 0.00039 -3.13620 3.13923 0.00264 -0.00228 -3.12623 3.13424 0.01030 -1.96817 1.89164 -0.04512 1.15362 -1.26976 3.07667 2.67543 0.63427 -1.47023 -1.27636 2.96566 0.86117 0.70941 -1.33176 2.84693 3.13308 0.98339 -1.08969 0.79491 -1.35478 2.85533 -1.18150 2.95200 0.87892 1.14696 -3.03004 -0.95200 -1.12039 0.98580 3.06384 3.13188 -1.04512 1.03292 2.97999 -1.20512 0.89481 -1.04213 1.05595 -3.12731 0.96673 3.06481 -1.11845 -3.06132 -0.98177 1.12142 -0.98678 1.09277 -3.08722 1.02258 3.10213 -1.07786 -1.16066 0.92767 3.01727 3.01866 -1.17620 0.91341 1.00965 3.09798 -1.09560 3.07148 -1.12347 0.98331 -1.03606 1.05217 -3.12424 0.95298 3.04122 -1.13519 2.99557 -1.20106 0.90387 -1.07776 1.00879 3.11373 0.92092 3.00747 -1.17079 1.00205 3.09519 -1.10963 -1.19558 0.89756 2.97593 3.08894 -1.10110 0.97727 -1.11212 0.98599 3.08934 1.01308 3.11119 -1.06864 3.02101 -1.16407 0.93929</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">0.000009 0.000002 0.001521 0.000290</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">-3.636347e-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 47 47 47 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 55 21 25 56 22 23 24 26 27 28 31 35 39 43 47 51 32 33 34 36 37 38 40 41 42 44 45 46 48 49 50 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.415 1.497 1.3725 1.5114 1.3665 1.4197 1.3642 1.357 1.4222 1.0831 1.4156 1.4649 1.3788 1.0838 1.0844 1.0834 1.4157 1.0854 1.3877 1.4285 1.0848 1.6309 1.668 1.6648 1.267 1.4868 1.4852 1.0698 1.0893 1.0896 1.0886 1.0896 1.0894 1.0882 1.5393 1.5399 1.5367 1.5351 1.539 1.5399 1.0996 1.0968 1.0912 1.0937 1.098 1.0993 1.0998 1.0941 1.0945 1.0997 1.0938 1.0962 1.0935 1.0994 1.0937 1.0969 1.0952 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 29 29 30 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 19 19 31 31 35 19 19 19 43 43 47 29 29 29 32 32 33 29 29 29 36 36 37 29 29 29 40 40 41 30 30 30 44 44 45 30 30 30 48 48 49 30 30 30 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 47 47 47 47 47 47 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 55 30 55 55 21 25 56 25 56 56 22 23 24 23 24 24 26 27 28 27 28 28 31 35 39 35 39 39 43 47 51 47 51 51 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 48 49 50 49 50 50 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">89.8588 126.9935 143.1308 90.3155 121.5181 148.1477 89.1039 148.9199 121.967 90.721 148.0381 121.2264 116.2913 123.3009 120.4074 118.2681 119.2653 122.4607 122.2921 119.0204 118.6871 119.9533 120.5276 119.5192 124.2709 114.2483 121.48 118.6523 122.7083 118.6392 124.2184 117.228 118.553 110.3132 123.3076 126.3711 111.5628 110.5937 105.8914 121.7526 102.0031 103.0552 112.705 113.4118 104.9533 112.6728 105.0718 107.1841 109.5933 108.4612 108.0824 110.4696 110.3182 109.8603 108.4484 109.6774 108.3679 110.0525 110.0736 110.1811 111.7601 109.1929 114.0348 106.0003 107.7217 107.7524 112.7914 113.9783 108.272 107.6628 106.8738 106.8753 110.8167 110.7983 112.7115 107.4246 107.3616 107.4961 112.0721 111.0385 111.142 107.0386 107.7422 107.5872 110.9887 111.6281 111.8839 107.2961 107.1577 107.6461 110.8339 111.8662 111.4384 107.1764 107.635 107.6775 112.1991 110.6292 111.5252 107.4098 107.7477 107.0923 110.832 111.7477 111.3817 107.7633 107.2111 107.7015</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="157">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 30 30 30 55 55 55 17 17 17 29 29 29 55 55 55 6 6 6 25 25 25 56 56 56 6 6 6 21 21 21 56 56 56 19 19 19 35 35 35 39 39 39 19 19 19 31 31 31 39 39 39 19 19 19 31 31 31 35 35 35 19 19 19 47 47 47 51 51 51 19 19 19 43 43 43 51 51 51 19 19 19 43 43 43 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 47 47 47 47 47 47 47 47 47 51 51 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 56 21 25 56 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 55 29 30 55 31 35 39 31 35 39 31 35 39 43 47 51 43 47 51 43 47 51 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 48 49 50 48 49 50 48 49 50 52 53 54 52 53 54 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">-0.2025 178.6447 -178.9956 -0.1484 0.2156 -178.1438 178.6089 0.2496 0.1957 179.2259 -177.7927 1.2376 0.2135 178.8905 -177.9241 0.7529 -179.6691 0.0112 -1.8539 177.8265 -0.2018 178.7826 -179.3968 -0.4124 -178.3743 1.393 0.0664 179.8336 178.4749 -0.666 0.3935 -178.7475 0.2816 -179.9413 -179.4928 0.2843 -0.0505 179.9865 179.0613 -0.9017 110.559 -119.9096 -3.2382 -68.5442 60.9871 177.6586 -0.2958 179.6676 179.9264 -0.1102 -179.7996 0.0441 -0.1093 179.7344 0.0215 -179.6932 179.8652 0.1505 -0.1317 -179.1251 179.5795 0.5861 -112.7834 108.3684 -2.6013 66.0871 -72.7611 176.2692 153.2901 36.3406 -84.239 -73.1315 169.919 49.3394 40.6451 -76.3044 163.116 179.5122 56.345 -62.434 45.544 -77.6232 163.5978 -67.6951 169.1377 50.3587 65.7095 -173.615 -54.5519 -64.2003 56.4752 175.5383 179.4345 -59.8899 59.1731 170.74 -69.0501 51.2673 -59.7123 60.4976 -179.185 55.3854 175.5953 -64.0873 -175.4001 -56.2496 64.2549 -56.5383 62.6122 -176.8833 58.5888 177.7392 -61.7563 -66.5 53.1525 172.8779 172.9575 -67.39 52.3354 57.8515 177.5039 -62.7706 175.9855 -64.3669 56.3421 -59.3587 60.289 -179.002 54.6044 174.252 -65.039 171.6324 -68.8175 51.7866 -61.754 57.7961 178.4001 52.7617 172.3118 -67.0841 57.4162 177.3448 -63.5722 -68.4976 51.431 170.5139 176.9875 -63.0839 55.9991 -63.7222 56.4915 177.005 58.0437 178.2575 -61.2291 173.0898 -66.6964</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.710862"
                                 y3="1.163182"
                                 z3="0.013727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.566928"
                                 y3="2.29085"
                                 z3="-0.001772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.773532"
                                 y3="1.381515"
                                 z3="0.018687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.909951"
                                 y3="0.258953"
                                 z3="0.024936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.132579"
                                 y3="1.251695"
                                 z3="0.019943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.376743"
                                 y3="-1.020086"
                                 z3="0.0177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.627233"
                                 y3="-0.078803"
                                 z3="0.024933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="4.813068"
                                 y3="2.094591"
                                 z3="0.014901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.78722"
                                 y3="-1.175033"
                                 z3="0.020527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="5.699321"
                                 y3="-0.241015"
                                 z3="0.027766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.21549"
                                 y3="-2.171957"
                                 z3="0.017779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.081438"
                                 y3="3.566682"
                                 z3="-0.042432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.704989"
                                 y3="4.452484"
                                 z3="-0.059547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.330503"
                                 y3="3.659111"
                                 z3="-0.067118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.791349"
                                 y3="4.64071"
                                 z3="-0.103866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.148366"
                                 y3="2.54126"
                                 z3="-0.046463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.65954"
                                 y3="1.200423"
                                 z3="0.000999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.220065"
                                 y3="2.70723"
                                 z3="-0.069756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="-1.63523"
                                 y3="-0.078209"
                                 z3="0.011482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="1.456135"
                                 y3="-2.127246"
                                 z3="-0.008562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.474656"
                                 y3="-2.859095"
                                 z3="-1.277499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.419361"
                                 y3="-3.394616"
                                 z3="-1.430006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.653739"
                                 y3="-3.579968"
                                 z3="-1.281025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.327201"
                                 y3="-2.155203"
                                 z3="-2.097716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.564202"
                                 y3="-3.011373"
                                 z3="1.153352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.707281"
                                 y3="-3.689345"
                                 z3="1.161469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.484872"
                                 y3="-3.607188"
                                 z3="1.135559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.546962"
                                 y3="-2.410387"
                                 z3="2.062884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.342155"
                                 y3="-0.391962"
                                 z3="-1.438866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.320378"
                                 y3="-0.362895"
                                 z3="1.473184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.643177"
                                 y3="-1.880967"
                                 z3="-1.687157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.06475"
                                 y3="-2.016348"
                                 z3="-2.691294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.730579"
                                 y3="-2.484669"
                                 z3="-1.632944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.358019"
                                 y3="-2.293989"
                                 z3="-0.975362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.414536"
                                 y3="0.062996"
                                 z3="-2.58061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.241808"
                                 y3="1.142062"
                                 z3="-2.564449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.434278"
                                 y3="-0.423735"
                                 z3="-2.511355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.846049"
                                 y3="-0.195507"
                                 z3="-3.555871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-3.66729"
                                 y3="0.384528"
                                 z3="-1.557725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.096772"
                                 y3="0.251366"
                                 z3="-2.558984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.407667"
                                 y3="0.033178"
                                 z3="-0.833462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.529434"
                                 y3="1.459199"
                                 z3="-1.404931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-3.170007"
                                 y3="-1.639798"
                                 z3="1.533002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.515483"
                                 y3="-1.819051"
                                 z3="2.559319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.058412"
                                 y3="-1.569498"
                                 z3="0.899631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.599503"
                                 y3="-2.520055"
                                 z3="1.217902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="-3.218742"
                                 y3="0.822466"
                                 z3="1.883898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.002486"
                                 y3="1.025458"
                                 z3="1.148846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.712505"
                                 y3="0.601496"
                                 z3="2.838646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.639248"
                                 y3="1.738601"
                                 z3="2.022275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-1.220246"
                                 y3="-0.489712"
                                 z3="2.543609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.596483"
                                 y3="-1.372451"
                                 z3="2.367462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.564487"
                                 y3="0.385656"
                                 z3="2.559074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.663666"
                                 y3="-0.595369"
                                 z3="3.541708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.836551"
                                 y3="-0.946832"
                                 z3="0.01382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.54554"
                                 y3="-1.718264"
                                 z3="0.051017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a55" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" 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 a35" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a47 a48" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H32BN"/>
                        <property dictRef="cml:molmass">
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                        <scalar dataType="xsd:string" dictRef="x:label">39  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">9.9187 -6.4445 -0.1516</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.8294</scalar>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">150.0168 -57.3581 -0.8542 68.7621 -9.9729 -0.7736 23.8456 -24.7995 -0.9702 1.8097</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5496.2951 -2851.7025 -1774.2774 -48.7914 0.8305 -152.3739 -14.4395 -0.7765 4.4695 -1384.2044 -1351.6624 -840.6806 -3.9262 2.7495 -37.8752</array>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a16"
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                                 x3="1.460652"
                                 y3="-2.121618"
                                 z3="0.023155">
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                                 id="a25"
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                                 y3="-3.014004"
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                                 id="a26"
                                 x3="0.759469"
                                 y3="-3.717272"
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.536798"
                                 y3="-3.553302"
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.557051"
                                 y3="-2.401436"
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.365082"
                                 y3="-0.380668"
                                 z3="-1.445077">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.313814"
                                 y3="-0.367129"
                                 z3="1.465803">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.658905"
                                 y3="-1.864517"
                                 z3="-1.729988">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.120674"
                                 y3="-1.988321"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.733398"
                                 y3="-2.453072"
                                 z3="-1.72326">
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                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.335225"
                                 y3="-2.308279"
                                 z3="-0.997554">
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                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.472106"
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                                 id="a36"
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                                 id="a37"
                                 x3="-0.486163"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.923125"
                                 y3="-0.129981"
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                           </atom>
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                                 id="a39"
                                 x3="-3.695546"
                                 y3="0.383829"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.152901"
                                 y3="0.272522"
                                 z3="-2.521425">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.41854"
                                 y3="0.015311"
                                 z3="-0.793613">
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                                 id="a42"
                                 x3="-3.561621"
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                           </atom>
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                                 id="a43"
                                 x3="-3.188512"
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                           </atom>
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                                 x3="-3.555363"
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                                 id="a45"
                                 x3="-4.065591"
                                 y3="-1.544527"
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                           </atom>
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                                 id="a50"
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                                 id="a51"
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                                 id="a52"
                                 x3="-0.644994"
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                           </atom>
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                                 id="a53"
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                                 id="a54"
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                                 id="a55"
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                                 id="a56"
                                 x3="0.490811"
                                 y3="-1.672701"
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                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a55" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" 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 a35" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a47 a48" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H32BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.05309999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H32BN/c1-21(2,3)23(22(4,5)6)17-13-9-11-15-16-12-10-14-18(24(7)8)20(16)19(15)17/h9-14,23-24H,1-8H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,35,39,43,47,51,21,25,14,7,12,5,16,9,2,3,17,6,1,4,29,30,19,20/E:(1,2,3,4,5,6)(7,8)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.4,24.4/rA:56nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCCCHHHCHHHCHHHCHHHCHHHCHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s29;s31;s31;s31;s29;s35;s35;s35;s29;s39;s39;s39;s30;s43;s43;s43;s30;s47;s47;s47;s30;s51;s51;s51;s19;s20;/rC:.7218,1.1749,.0168;1.5791,2.3004,-.0021;2.7865,1.3916,.0226;1.915,.271,.036;4.1435,1.2512,.0186;2.399,-.9968,.037;4.6389,-.0819,.0271;4.8281,2.0904,.0058;3.8029,-1.1784,.033;5.7104,-.2447,.0253;4.2294,-2.1754,.0339;1.0856,3.5736,-.0541;1.6999,4.4657,-.0756;-.3278,3.6484,-.086;-.7963,4.6265,-.1311;-1.139,2.5226,-.065;-.6504,1.1814,-.0094;-2.2113,2.6829,-.0978;-1.5528,-.177,-.0026;1.4607,-2.1216,.0232;1.4768,-2.8666,-1.2634;2.4448,-3.3489,-1.3941;.6805,-3.61,-1.2417;1.2971,-2.1555,-2.0679;1.5917,-3.014,1.2031;.7595,-3.7173,1.1976;2.5368,-3.5533,1.1521;1.5571,-2.4014,2.1018;-2.3651,-.3807,-1.4451;-2.3138,-.3671,1.4658;-2.6589,-1.8645,-1.73;-3.1207,-1.9883,-2.7203;-1.7334,-2.4531,-1.7233;-3.3352,-2.3083,-.9976;-1.4721,.1049,-2.6018;-1.3024,1.1848,-2.5647;-.4862,-.377,-2.5677;-1.9231,-.13,-3.5764;-3.6955,.3838,-1.5275;-4.1529,.2725,-2.5214;-4.4185,.0153,-.7936;-3.5616,1.4559,-1.3519;-3.1885,-1.6273,1.5235;-3.5554,-1.8024,2.5454;-4.0656,-1.5445,.8752;-2.629,-2.5179,1.2145;-3.1911,.8293,1.8751;-3.9606,1.0513,1.1306;-3.7029,.6267,2.8269;-2.594,1.7346,2.0176;-1.2341,-.5223,2.5527;-.645,-1.4332,2.3901;-.5418,.3263,2.561;-1.6813,-.5986,3.554;-.73,-1.1402,-.0253;.4908,-1.6727,.0725;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3219090 0.2068645 0.1665985</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">6 6 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000068319 0.003829543 0.000027553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001099632 -0.002582256 0.000068203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002782982 0.002419506 0.000044859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009728413 -0.003646483 -0.000066575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745038 0.000065614 0.000017939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017755042 0.024430912 0.000561227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001707875 -0.002033976 -0.000095926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000201790 -0.000170175 -0.000014735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044544 -0.006197651 -0.000299181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609926 -0.000700812 0.000020149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001008512 0.000173056 0.000033953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000677852 0.001296772 -0.000045782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000119808 0.000063951 0.000011770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056272 0.001387615 -0.000087963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488235 0.000763216 -0.000044962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006145287 0.002691527 0.000219992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013838969 0.010816456 -0.000259335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041841 -0.000766865 0.000006230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014530597 -0.014849152 -0.000933895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025895354 -0.016317536 -0.001023856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000578090 -0.012383019 -0.020148469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002355891 0.004379580 0.004799712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000705731 0.001377069 0.001064831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026670 0.000581731 0.002258101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002148893 -0.015343788 0.018524270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000965974 0.001378658 -0.001163732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002727658 0.004998590 -0.003692707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107901 0.000803985 -0.001887796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012569417 0.011827610 0.000394874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010669436 0.013699210 0.001343411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000497298 0.003393977 0.000640429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000635524 -0.000766794 -0.001182884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001276214 -0.000093400 0.000811155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001904 -0.000107990 0.000321198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002619326 -0.000637588 0.001536014</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000786570 -0.000315730 0.000520885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019283 0.000007689 -0.001512967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141644 -0.002779435 -0.007015840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003125312 0.001003731 -0.001600768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181116 -0.000172358 0.000475694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000475039 0.000054468 0.000321353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001537116 0.002272711 0.000099576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000732432 -0.000558197 0.001159922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049584 0.000020415 -0.000212496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000449504 -0.000201746 -0.000662091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001479801 -0.004483741 0.005799563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000288500 -0.000317685 -0.000522388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145641 0.001937370 0.002171665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000428281 0.000283184 -0.000137078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003220982 0.000898147 -0.001429678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280441 -0.000997870 -0.000715302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000261702 0.000339984 -0.000134567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000326670 -0.000184979 0.001584128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028960898 -0.031861784 -0.000988624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039491796 0.020949630 0.001112875</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039491796</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007215004</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
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                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-937.074175550</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT428322.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-03-16T20:27:15.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  C  1S</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.6483148 -2.3208783 -0.0102463</array>
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                        y3="-3.55330164"
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                        y3="-2.40143645"
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                        y3="-0.38066822"
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                        y3="-0.36712905"
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                        x3="-2.6589051"
                        y3="-1.86451732"
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                  <bond atomRefs2="a51 a52" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H32BN/c1-21(2,3)23(22(4,5)6)17-13-9-11-15-16-12-10-14-18(24(7)8)20(16)19(15)17/h9-14,23-24H,1-8H3">
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               </parameter>
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               </parameter>
               <parameter dictRef="cc:jobname">
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               </parameter>
            </parameterList>
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               <parameter dictRef="cc:method">
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               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
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               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                      id="mol.l202.orient"
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                        y3="1.184793"
                        z3="-2.564667">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.486163"
                        y3="-0.377004"
                        z3="-2.567731">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.923125"
                        y3="-0.129981"
                        z3="-3.576437">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a39"
                        x3="-3.695546"
                        y3="0.383829"
                        z3="-1.527495">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.152901"
                        y3="0.272522"
                        z3="-2.521425">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.41854"
                        y3="0.015311"
                        z3="-0.793613">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.561621"
                        y3="1.455863"
                        z3="-1.351902">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a43"
                        x3="-3.188512"
                        y3="-1.627347"
                        z3="1.523532">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.555363"
                        y3="-1.802366"
                        z3="2.545405">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.065591"
                        y3="-1.544527"
                        z3="0.875211">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.62903"
                        y3="-2.517881"
                        z3="1.214468">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a47"
                        x3="-3.191065"
                        y3="0.829341"
                        z3="1.875135">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.960571"
                        y3="1.051299"
                        z3="1.130606">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.70287"
                        y3="0.626745"
                        z3="2.826851">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.59399"
                        y3="1.734595"
                        z3="2.017571">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a51"
                        x3="-1.234059"
                        y3="-0.522302"
                        z3="2.552693">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.644994"
                        y3="-1.433179"
                        z3="2.390113">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.541769"
                        y3="0.326266"
                        z3="2.561006">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.681336"
                        y3="-0.598584"
                        z3="3.553951">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.729957"
                        y3="-1.140227"
                        z3="-0.025281">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="0.490811"
                        y3="-1.672701"
                        z3="0.072491">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" 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 a35" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
               </bondArray>
               <formula concise="C22H32BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.05309999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H32BN/c1-21(2,3)23(22(4,5)6)17-13-9-11-15-16-12-10-14-18(24(7)8)20(16)19(15)17/h9-14,23-24H,1-8H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,35,39,43,47,51,21,25,14,7,12,5,16,9,2,3,17,6,1,4,29,30,19,20/E:(1,2,3,4,5,6)(7,8)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.4,24.4/rA:56nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCCCHHHCHHHCHHHCHHHCHHHCHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s29;s31;s31;s31;s29;s35;s35;s35;s29;s39;s39;s39;s30;s43;s43;s43;s30;s47;s47;s47;s30;s51;s51;s51;s19;s20;/rC:.7218,1.1749,.0168;1.5791,2.3004,-.0021;2.7865,1.3916,.0226;1.915,.271,.036;4.1435,1.2512,.0186;2.399,-.9968,.037;4.6389,-.0819,.0271;4.8281,2.0904,.0058;3.8029,-1.1784,.033;5.7104,-.2447,.0253;4.2294,-2.1754,.0339;1.0856,3.5736,-.0541;1.6999,4.4657,-.0756;-.3278,3.6484,-.086;-.7963,4.6265,-.1311;-1.139,2.5226,-.065;-.6504,1.1814,-.0094;-2.2113,2.6829,-.0978;-1.5528,-.177,-.0026;1.4607,-2.1216,.0232;1.4768,-2.8666,-1.2634;2.4448,-3.3489,-1.3941;.6805,-3.61,-1.2417;1.2971,-2.1555,-2.0679;1.5917,-3.014,1.2031;.7595,-3.7173,1.1976;2.5368,-3.5533,1.1521;1.5571,-2.4014,2.1018;-2.3651,-.3807,-1.4451;-2.3138,-.3671,1.4658;-2.6589,-1.8645,-1.73;-3.1207,-1.9883,-2.7203;-1.7334,-2.4531,-1.7233;-3.3352,-2.3083,-.9976;-1.4721,.1049,-2.6018;-1.3024,1.1848,-2.5647;-.4862,-.377,-2.5677;-1.9231,-.13,-3.5764;-3.6955,.3838,-1.5275;-4.1529,.2725,-2.5214;-4.4185,.0153,-.7936;-3.5616,1.4559,-1.3519;-3.1885,-1.6273,1.5235;-3.5554,-1.8024,2.5454;-4.0656,-1.5445,.8752;-2.629,-2.5179,1.2145;-3.1911,.8293,1.8751;-3.9606,1.0513,1.1306;-3.7029,.6267,2.8269;-2.594,1.7346,2.0176;-1.2341,-.5223,2.5527;-.645,-1.4332,2.3901;-.5418,.3263,2.561;-1.6813,-.5986,3.554;-.73,-1.1402,-.0253;.4908,-1.6727,.0725;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">tbu_biphenylene_h2</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>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 47 47 47 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 55 21 25 56 22 23 24 26 27 28 31 35 39 43 47 51 32 33 34 36 37 38 40 41 42 44 45 46 48 49 50 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.415 1.497 1.3725 1.5114 1.3665 1.4197 1.3642 1.357 1.4222 1.0831 1.4156 1.4649 1.3788 1.0838 1.0844 1.0834 1.4157 1.0854 1.3877 1.4285 1.0848 1.6309 1.668 1.6648 1.267 1.4868 1.4852 1.0698 1.0893 1.0896 1.0886 1.0896 1.0894 1.0882 1.5393 1.5399 1.5367 1.5351 1.539 1.5399 1.0996 1.0968 1.0912 1.0937 1.098 1.0993 1.0998 1.0941 1.0945 1.0997 1.0938 1.0962 1.0935 1.0994 1.0937 1.0969 1.0952 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 29 29 30 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 19 19 31 31 35 19 19 19 43 43 47 29 29 29 32 32 33 29 29 29 36 36 37 29 29 29 40 40 41 30 30 30 44 44 45 30 30 30 48 48 49 30 30 30 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 47 47 47 47 47 47 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 55 30 55 55 21 25 56 25 56 56 22 23 24 23 24 24 26 27 28 27 28 28 31 35 39 35 39 39 43 47 51 47 51 51 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 48 49 50 49 50 50 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">89.8588 126.9935 143.1308 90.3155 121.5181 148.1477 89.1039 148.9199 121.967 90.721 148.0381 121.2264 116.2913 123.3009 120.4074 118.2681 119.2653 122.4607 122.2921 119.0204 118.6871 119.9533 120.5276 119.5192 124.2709 114.2483 121.48 118.6523 122.7083 118.6392 124.2184 117.228 118.553 110.3132 123.3076 126.3711 111.5628 110.5937 105.8914 121.7526 102.0031 103.0552 112.705 113.4118 104.9533 112.6728 105.0718 107.1841 109.5933 108.4612 108.0824 110.4696 110.3182 109.8603 108.4484 109.6774 108.3679 110.0525 110.0736 110.1811 111.7601 109.1929 114.0348 106.0003 107.7217 107.7524 112.7914 113.9783 108.272 107.6628 106.8738 106.8753 110.8167 110.7983 112.7115 107.4246 107.3616 107.4961 112.0721 111.0385 111.142 107.0386 107.7422 107.5872 110.9887 111.6281 111.8839 107.2961 107.1577 107.6461 110.8339 111.8662 111.4384 107.1764 107.635 107.6775 112.1991 110.6292 111.5252 107.4098 107.7477 107.0923 110.832 111.7477 111.3817 107.7633 107.2111 107.7015</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="158">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 30 30 30 55 55 55 17 17 17 29 29 29 55 55 55 6 6 6 25 25 25 56 56 56 6 6 6 21 21 21 56 56 56 19 19 19 35 35 35 39 39 39 19 19 19 31 31 31 39 39 39 19 19 19 31 31 31 35 35 35 19 19 19 47 47 47 51 51 51 19 19 19 43 43 43 51 51 51 19 19 19 43 43 43 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 47 47 47 47 47 47 47 47 47 51 51 51 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 56 21 25 56 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 55 29 30 55 31 35 39 31 35 39 31 35 39 43 47 51 43 47 51 43 47 51 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 48 49 50 48 49 50 48 49 50 52 53 54 52 53 54 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">-0.2025 178.6447 -178.9956 -0.1484 0.2156 -178.1438 178.6089 0.2496 0.1957 179.2259 -177.7927 1.2376 0.2135 178.8905 -177.9241 0.7529 -179.6691 0.0112 -1.8539 177.8265 -0.2018 178.7826 -179.3968 -0.4124 -178.3743 1.393 0.0664 179.8336 178.4749 -0.666 0.3935 -178.7475 0.2816 -179.9413 -179.4928 0.2843 -0.0505 179.9865 179.0613 -0.9017 110.559 -119.9096 -3.2382 -68.5442 60.9871 177.6586 -0.2958 179.6676 179.9264 -0.1102 -179.7996 0.0441 -0.1093 179.7344 0.0215 -179.6932 179.8652 0.1505 -0.1317 -179.1251 179.5795 0.5861 -112.7834 108.3684 -2.6013 66.0871 -72.7611 176.2692 153.2901 36.3406 -84.239 -73.1315 169.919 49.3394 40.6451 -76.3044 163.116 179.5122 56.345 -62.434 45.544 -77.6232 163.5978 -67.6951 169.1377 50.3587 65.7095 -173.615 -54.5519 -64.2003 56.4752 175.5383 179.4345 -59.8899 59.1731 170.74 -69.0501 51.2673 -59.7123 60.4976 -179.185 55.3854 175.5953 -64.0873 -175.4001 -56.2496 64.2549 -56.5383 62.6122 -176.8833 58.5888 177.7392 -61.7563 -66.5 53.1525 172.8779 172.9575 -67.39 52.3354 57.8515 177.5039 -62.7706 175.9855 -64.3669 56.3421 -59.3587 60.289 -179.002 54.6044 174.252 -65.039 171.6324 -68.8175 51.7866 -61.754 57.7961 178.4001 52.7617 172.3118 -67.0841 57.4162 177.3448 -63.5722 -68.4976 51.431 170.5139 176.9875 -63.0839 55.9991 -63.7222 56.4915 177.005 58.0437 178.2575 -61.2291 173.0898 -66.6964 53.817</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="158">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="162">0.00117 0.00197 0.00247 0.00249 0.00304 0.00347 0.00370 0.00414 0.00433 0.00452 0.00487 0.00656 0.00886 0.01121 0.01160 0.01251 0.01452 0.01677 0.01796 0.01924 0.02019 0.02172 0.02408 0.02503 0.02589 0.02854 0.02965 0.03123 0.03286 0.03461 0.03532 0.03655 0.03755 0.04392 0.04453 0.04475 0.04531 0.04536 0.04576 0.04579 0.04601 0.04641 0.04666 0.04682 0.04699 0.04715 0.04743 0.04779 0.04783 0.04811 0.04905 0.05033 0.05404 0.05629 0.05855 0.06249 0.08181 0.10562 0.10877 0.11140 0.11523 0.11537 0.11572 0.11618 0.11658 0.11903 0.12041 0.12163 0.12230 0.12396 0.12723 0.12925 0.13159 0.13317 0.13413 0.13542 0.13620 0.13859 0.13931 0.14088 0.14197 0.14366 0.14778 0.14945 0.15136 0.15330 0.15409 0.15944 0.16276 0.16553 0.16841 0.16930 0.17324 0.17419 0.17673 0.17960 0.18063 0.18672 0.18963 0.19241 0.19306 0.19570 0.20341 0.21414 0.22731 0.23689 0.24651 0.25158 0.26784 0.26981 0.27252 0.27532 0.27646 0.28477 0.30133 0.30327 0.30879 0.31598 0.31725 0.32236 0.32292 0.32346 0.32379 0.32560 0.32672 0.32810 0.32963 0.33027 0.33133 0.33317 0.33354 0.33642 0.33848 0.34014 0.34093 0.34187 0.34380 0.34390 0.34648 0.34924 0.34993 0.35080 0.35176 0.35462 0.35593 0.35806 0.35961 0.36254 0.36280 0.36407 0.36474 0.37059 0.37538 0.38274 0.40178 0.45074 0.46908 0.48323 0.51479 0.51834 0.52950 1.19133</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 72.00 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00056060 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="324">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
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               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-937.074175550</scalar>
               </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">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</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">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   171 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">168 vectors produced by pass  0 Test12= 5.76D-14 1.00D-09 XBig12= 1.80D+02 6.50D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    42 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">168 vectors produced by pass  1 Test12= 5.76D-14 1.00D-09 XBig12= 1.42D+01 4.36D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">168 vectors produced by pass  2 Test12= 5.76D-14 1.00D-09 XBig12= 3.94D-01 9.11D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">168 vectors produced by pass  3 Test12= 5.76D-14 1.00D-09 XBig12= 4.31D-03 8.49D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">168 vectors produced by pass  4 Test12= 5.76D-14 1.00D-09 XBig12= 3.84D-05 7.26D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">168 vectors produced by pass  5 Test12= 5.76D-14 1.00D-09 XBig12= 2.90D-07 3.65D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">166 vectors produced by pass  6 Test12= 5.76D-14 1.00D-09 XBig12= 1.91D-09 2.55D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">54 vectors produced by pass  7 Test12= 5.76D-14 1.00D-09 XBig12= 1.19D-11 1.99D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 5.76D-14 1.00D-09 XBig12= 7.84D-14 1.43D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 5.76D-14 1.00D-09 XBig12= 5.12D-16 1.41D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1234 with   171 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      337.13 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.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">84 85 86 87 88 89 90 91 92 93</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.336600 -0.325727 -0.306193 -0.290702 -0.277054 0.003391 0.018738 0.029736 0.042880 0.045626</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.323120 1.192487 1.308260 1.274351 1.260943 1.235483 1.304921 0.165472 0.122433 0.145999</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.326577619109D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT291997.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-03-16T21:08:42.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-10.31686 -10.31682 -10.31079 -10.30695 -10.29755 -10.28713 -10.28609 -10.28274 -10.27487 -10.25834 -10.24382 -10.24146 -10.24109 -10.24074 -10.24033 -10.23799 -10.23744 -10.23727 -6.75830 -1.13704 -1.01766 -0.95536 -0.90507 -0.88396 -0.87664 -0.87001 -0.86354 -0.83715 -0.82330 -0.79461 -0.75645 -0.75560 -0.74806 -0.74581 -0.74378 -0.73504 -0.69478 -0.66778 -0.64607 -0.64304 -0.61853 -0.60959 -0.60113 -0.60002 -0.58102 -0.55790 -0.55008 -0.54840 -0.53893 -0.52559 -0.51820 -0.51662 -0.51412 -0.51077 -0.50469 -0.50323 -0.50047 -0.49165 -0.48706 -0.48093 -0.47602 -0.46912 -0.45011 -0.44716 -0.44229 -0.43564 -0.43413 -0.43003 -0.42142 -0.42008 -0.41736 -0.41168 -0.38597 -0.38245 -0.37761 -0.36962 -0.36854 -0.36585 -0.33660 -0.32573 -0.30619 -0.29070 -0.27705</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="654">0.00339 0.01874 0.02974 0.04288 0.04563 0.04855 0.05641 0.05725 0.06247 0.06387 0.07128 0.07417 0.07424 0.08022 0.08340 0.08409 0.08727 0.09169 0.09349 0.09465 0.09940 0.10016 0.10388 0.10999 0.11023 0.11357 0.11710 0.11997 0.12375 0.12733 0.13080 0.13382 0.13783 0.13894 0.14182 0.14487 0.14686 0.14782 0.15372 0.15421 0.16001 0.16162 0.16208 0.16407 0.16798 0.16966 0.17164 0.17197 0.17422 0.17569 0.17693 0.18030 0.18419 0.18557 0.18697 0.18728 0.19165 0.19273 0.19656 0.19965 0.20274 0.20632 0.20660 0.20829 0.21012 0.21096 0.21193 0.21474 0.21604 0.21923 0.22030 0.22150 0.22331 0.22588 0.22601 0.22787 0.23029 0.23456 0.23634 0.23770 0.24188 0.24286 0.24712 0.24857 0.25208 0.25506 0.25777 0.26138 0.26162 0.26233 0.26570 0.26673 0.27009 0.27135 0.27595 0.27637 0.28005 0.28179 0.28284 0.28841 0.29085 0.29416 0.29503 0.29746 0.29962 0.30132 0.30547 0.30746 0.30823 0.31080 0.31362 0.31516 0.31898 0.32205 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4.15707 4.18788 4.21054 4.24376 4.40020 4.41678 4.42488 4.43790 4.44486 4.45155 4.56410 4.85169 4.86681 4.90494 4.98237 5.03063 14.95982 23.67875 23.84650 23.99501 24.00136 24.04087 24.04637 24.05195 24.07773 24.09299 24.12183 24.15129 24.15684 24.16411 24.17616 24.18118 24.20826 24.23234 24.25646 24.27930 24.30469 24.35231 24.50912 35.67812</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.33660 -0.32573 -0.30619 -0.29070 -0.27705 0.00339 0.01874 0.02974 0.04288 0.04563</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="752">0.00092 0.00046 -0.01120 0.00038 0.00012 0.00016 0.00022 0.00045 -0.00163 -0.00368 0.00168 0.00077 -0.01802 0.00058 0.00020 0.00026 0.00034 0.00082 -0.00249 -0.00603 0.03751 0.00675 -0.04612 0.00081 0.00148 0.00101 0.00045 -0.00153 0.00086 0.00231 0.02159 0.00253 -0.02995 -0.00043 -0.00133 -0.00190 -0.00091 0.00312 0.00167 -0.00250 0.00787 -0.06324 -0.00244 -0.02208 -0.12230 -0.07377 -0.02219 0.00042 0.00010 0.00080 -0.00356 -0.00174 0.05253 -0.00139 -0.00049 -0.00082 -0.00022 -0.00507 0.00408 0.01916 0.05235 0.00931 -0.06099 0.00060 0.00217 0.00173 0.00165 -0.00641 -0.00366 0.00745 0.03242 0.00398 -0.04500 -0.00092 -0.00256 -0.00349 -0.00132 0.00337 0.00447 -0.00415 0.01234 -0.10061 -0.00385 -0.03375 -0.19520 -0.11832 -0.03433 0.00055 -0.00056 -0.00155 0.01617 0.00085 0.05623 -0.00076 -0.00395 -0.01368 -0.01785 0.06205 0.04658 0.01648 0.09212 0.04875 -0.07419 -0.00040 -0.00877 -0.00301 -0.02159 0.13788 0.00056 -0.02176 0.00673 -0.00696 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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
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                              <array dataType="xsd:double" dictRef="x:charge" size="56">0.268333 0.064045 0.113027 0.066719 -0.312152 -0.071251 -0.310257 0.223607 -0.452942 0.249486 0.217787 -0.389159 0.218521 -0.166568 0.235597 -0.095021 0.519366 0.228371 -1.464522 0.158671 -0.279857 0.242006 0.259755 0.221099 -0.284350 0.254429 0.228545 0.238008 0.023880 0.106747 -0.449007 0.149996 0.117546 0.123983 -0.412971 0.192501 0.156115 0.165573 -0.379179 0.156148 0.170866 0.146814 -0.534047 0.151122 0.154356 0.145800 -0.461965 0.153837 0.149642 0.177630 -0.457705 0.106463 0.214686 0.167442 -0.235441 -0.182126</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 30 31 35 39 43 47 51</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">C C C C C C C C C C C C B N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.268333 0.064045 0.113027 0.066719 -0.088544 -0.071251 -0.060771 -0.235155 -0.170638 0.069028 0.133351 0.519366 -1.699963 -0.023455 0.443004 0.436633 0.023880 0.106747 -0.057481 0.101217 0.094648 -0.082769 0.019144 0.030886</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">405.625 -24.575 360.049 1.820 -2.084 245.719</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">366.162 -22.991 350.245 1.455 -2.039 243.764</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">-8.4919 -0.0004 -0.0004 -0.0003 4.3876 7.3630 15.8795 35.1038 52.8358</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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</module>
