<?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-IRENE4253</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">bicyclo_naphtoxanthene</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-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">AS64L-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,nbo)</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="-2.27044"
                        y3="2.01432"
                        z3="1.55643"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.2141"
                        y3="2.38014"
                        z3="2.40641"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.42699"
                        y3="3.44708"
                        z3="2.10824"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.68928"
                        y3="4.22367"
                        z3="0.97059"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.76189"
                        y3="3.89641"
                        z3="0.13842"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.52007"
                        y3="2.74949"
                        z3="0.3908"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.02554"
                        y3="1.81261"
                        z3="3.29369"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.39452"
                        y3="3.69774"
                        z3="2.74637"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.07436"
                        y3="4.72298"
                        z3="-0.93116"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.53239"
                        y3="2.30153"
                        z3="-0.52812"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.18991"
                        y3="4.44873"
                        z3="-1.70915"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.95616"
                        y3="3.30465"
                        z3="-1.46829"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.55039"
                        y3="5.33052"
                        z3="-2.73019"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.15217"
                        y3="3.1280"
                        z3="-2.17534"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.7292"
                        y3="5.11132"
                        z3="-3.45716"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.52346"
                        y3="4.04651"
                        z3="-3.17061"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.00636"
                        y3="5.78741"
                        z3="-4.23883"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-6.4369"
                        y3="3.90508"
                        z3="-3.70962"/>
                  <atom elementType="B"
                        id="a19"
                        x3="-3.21249"
                        y3="0.71107"
                        z3="1.92597"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-6.01516"
                        y3="1.97475"
                        z3="-1.88144"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.98063"
                        y3="2.33922"
                        z3="-0.83459"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-7.58172"
                        y3="3.15723"
                        z3="-1.17291"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-7.60862"
                        y3="1.4997"
                        z3="-0.62067"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.45434"
                        y3="2.62599"
                        z3="0.05178"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.73831"
                        y3="1.58078"
                        z3="-3.09912"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.36618"
                        y3="0.74119"
                        z3="-2.88514"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.33952"
                        y3="2.39873"
                        z3="-3.43732"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.03561"
                        y3="1.31559"
                        z3="-3.86122"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.73288"
                        y3="6.43505"
                        z3="-3.02137"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.99136"
                        y3="7.09083"
                        z3="-3.8264"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.61581"
                        y3="6.67709"
                        z3="-2.28374"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.99185"
                        y3="7.51364"
                        z3="-2.51991"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-1.28294"
                        y3="5.83758"
                        z3="-1.20963"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.16511"
                        y3="6.11564"
                        z3="-0.40808"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.11903"
                        y3="5.33148"
                        z3="0.66659"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.46268"
                        y3="6.95058"
                        z3="-0.63973"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.96157"
                        y3="5.56108"
                        z3="1.28491"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-4.60806"
                        y3="0.76551"
                        z3="2.79076"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.70033"
                        y3="1.65567"
                        z3="3.3773"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-2.94268"
                        y3="-0.82203"
                        z3="1.42087"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.9240"
                        y3="-1.00117"
                        z3="1.14682"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-4.72603"
                        y3="-0.39733"
                        z3="3.8063"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.67127"
                        y3="-0.31906"
                        z3="4.30156"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.9327"
                        y3="-0.31226"
                        z3="4.51925"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-4.63944"
                        y3="-1.75275"
                        z3="3.14965"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.41382"
                        y3="-1.87294"
                        z3="2.42109"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.73603"
                        y3="-2.51638"
                        z3="3.8929"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-3.29104"
                        y3="-1.84074"
                        z3="2.49961"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.71091"
                        y3="-2.46769"
                        z3="1.74094"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.71017"
                        y3="-2.73436"
                        z3="2.59398"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-3.90906"
                        y3="-1.02177"
                        z3="0.24966"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.47566"
                        y3="-0.64665"
                        z3="-0.65387"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.09503"
                        y3="-2.07119"
                        z3="0.15464"/>
                  <atom elementType="C"
                        id="a54"
                        x3="-5.71597"
                        y3="0.65757"
                        z3="1.72507"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.94008"
                        y3="1.62966"
                        z3="1.33813"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.58284"
                        y3="0.24313"
                        z3="2.19591"/>
                  <atom elementType="C"
                        id="a57"
                        x3="-5.23968"
                        y3="-0.17608"
                        z3="0.45284"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.56054"
                        y3="-1.02294"
                        z3="1.02274"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.98554"
                        y3="-0.31734"
                        z3="-0.30123"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <formula concise="C28H28BNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.11669999999975</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/C28H28BNO/c1-30(2)23-16-14-19-12-10-17-9-11-18-13-15-22(27-25(18)24(17)26(19)28(23)31-27)29-20-5-3-6-21(29)8-4-7-20/h9-16,20-21H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,45,57,42,48,54,51,34,31,35,29,3,15,2,16,33,4,13,38,40,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)(5,6,7,8)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:59nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHC3HC3HC3C3C3HHCHCHCHHCHHCHHCHHCHHCHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s19;s38;s19;s40;s38;s42;s42;s42;s45;s45;s40s45;s48;s48;s40;s51;s51;s38;s54;s54;s51s54;s57;s57;/rC:-2.2704,2.0143,1.5564;-1.2141,2.3801,2.4064;-.427,3.4471,2.1082;-.6893,4.2237,.9706;-1.7619,3.8964,.1384;-2.5201,2.7495,.3908;-1.0255,1.8126,3.2937;.3945,3.6977,2.7464;-2.0744,4.723,-.9312;-3.5324,2.3015,-.5281;-3.1899,4.4487,-1.7091;-3.9562,3.3047,-1.4683;-3.5504,5.3305,-2.7302;-5.1522,3.128,-2.1753;-4.7292,5.1113,-3.4572;-5.5235,4.0465,-3.1706;-5.0064,5.7874,-4.2388;-6.4369,3.9051,-3.7096;-3.2125,.7111,1.926;-6.0152,1.9748,-1.8814;-6.9806,2.3392,-.8346;-7.5817,3.1572,-1.1729;-7.6086,1.4997,-.6207;-6.4543,2.626,.0518;-6.7383,1.5808,-3.0991;-7.3662,.7412,-2.8851;-7.3395,2.3987,-3.4373;-6.0356,1.3156,-3.8612;-2.7329,6.4351,-3.0214;-2.9914,7.0908,-3.8264;-1.6158,6.6771,-2.2837;-.9919,7.5136,-2.5199;-1.2829,5.8376,-1.2096;-.1651,6.1156,-.4081;.119,5.3315,.6666;.4627,6.9506,-.6397;.9616,5.5611,1.2849;-4.6081,.7655,2.7908;-4.7003,1.6557,3.3773;-2.9427,-.822,1.4209;-1.924,-1.0012,1.1468;-4.726,-.3973,3.8063;-5.6713,-.3191,4.3016;-3.9327,-.3123,4.5193;-4.6394,-1.7528,3.1496;-5.4138,-1.8729,2.4211;-4.736,-2.5164,3.8929;-3.291,-1.8407,2.4996;-3.7109,-2.4677,1.7409;-2.7102,-2.7344,2.594;-3.9091,-1.0218,.2497;-3.4757,-.6466,-.6539;-4.095,-2.0712,.1546;-5.716,.6576,1.7251;-5.9401,1.6297,1.3381;-6.5828,.2431,2.1959;-5.2397,-.1761,.4528;-5.5605,-1.0229,1.0227;-5.9855,-.3173,-.3012;</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=bicyclo_naphtoxanthene.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=bicyclo_naphtoxanthene.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=1,40=1,96=20/1,7</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=1,40=1,96=20/1,7</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">bicyclo_naphtoxanthene</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="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 38 38 38 40 40 40 42 42 42 45 45 45 48 48 51 51 51 54 54 54 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 38 40 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 39 42 54 41 48 51 43 44 45 46 47 48 49 50 52 53 57 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.4043 1.4005 1.65 1.359 1.07 1.4022 1.07 1.3964 1.4046 1.3978 1.3874 1.4387 1.3874 1.3951 1.4387 1.3979 1.3964 1.4006 1.4022 1.4047 1.4043 1.4701 1.359 1.07 1.07 1.6427 1.6366 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.3603 1.07 1.4033 1.4033 1.3603 1.07 1.07 1.07 1.5484 1.541 1.07 1.5241 1.5315 1.07 1.07 1.5086 1.07 1.07 1.4995 1.07 1.07 1.07 1.07 1.5897 1.07 1.07 1.5939 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 38 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 19 19 19 39 39 42 19 19 19 41 41 48 38 38 38 43 43 44 42 42 42 46 46 47 40 40 40 45 45 49 40 40 40 52 52 53 38 38 38 55 55 56 51 51 51 54 54 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 38 38 38 38 38 38 40 40 40 40 40 40 42 42 42 42 42 42 45 45 45 45 45 45 48 48 48 48 48 48 51 51 51 51 51 51 54 54 54 54 54 54 57 57 57 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 38 40 40 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 39 42 54 42 54 54 41 48 51 48 51 51 43 44 45 44 45 45 46 47 48 47 48 48 45 49 50 49 50 50 52 53 57 53 57 57 55 56 57 56 57 57 54 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="121">120.0712 119.9772 119.9504 120.49 119.755 119.7547 120.2975 119.8511 119.8511 119.8267 120.3145 119.8584 120.0862 119.5236 120.388 118.9656 119.5745 121.4535 119.7105 120.1394 120.1417 114.0513 120.3914 119.5208 120.0857 121.4534 119.5708 118.9694 119.8272 119.859 120.3135 120.0707 119.9552 119.9728 120.2996 119.8502 119.8498 120.4912 119.7537 119.7548 125.224 125.2169 109.4868 109.4771 109.4772 109.4664 109.4714 109.47 109.4718 109.4708 109.4716 109.4716 109.4696 109.4729 109.4711 109.4715 109.4709 109.4713 119.8207 120.3594 119.8197 119.8862 120.2237 119.8892 119.7472 119.7477 120.5037 120.2242 119.8883 119.8866 120.3581 119.8212 119.8206 112.9175 112.6512 104.1465 104.9917 112.0462 110.2543 113.1312 111.7171 104.7246 106.6779 112.5213 108.0521 108.4183 108.7126 112.6373 109.9229 108.5359 108.5966 110.8397 109.4918 107.0396 109.1157 110.4285 109.9026 118.2391 88.8238 119.7736 89.3641 119.9307 77.6555 110.1488 107.7878 111.1643 109.8312 105.0976 112.8069 109.6955 107.7751 111.9492 109.9579 104.4253 113.0007 129.0806 84.148 115.0348 84.2157 115.0415 93.5453</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="192">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="192">6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 40 40 40 1 1 1 38 38 38 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 19 19 19 39 39 39 54 54 54 19 19 19 39 39 39 42 42 42 19 19 19 41 41 41 51 51 51 19 19 19 41 41 41 48 48 48 38 38 38 43 43 43 44 44 44 42 42 42 46 46 46 47 47 47 40 40 40 52 52 52 53 53 53 38 38 38 55 55 55 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="192">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 34 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 51 51 51 54 54 54 54 54 54 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="192">2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 38 38 38 38 38 38 40 40 40 40 40 40 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 42 42 42 42 42 42 42 42 42 54 54 54 54 54 54 54 54 54 48 48 48 48 48 48 48 48 48 51 51 51 51 51 51 51 51 51 45 45 45 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="192">3 7 3 7 5 10 5 10 38 40 38 40 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 39 42 54 39 42 54 41 48 51 41 48 51 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 43 44 45 43 44 45 43 44 45 55 56 57 55 56 57 55 56 57 45 49 50 45 49 50 45 49 50 52 53 57 52 53 57 52 53 57 46 47 48 46 47 48 46 47 48 40 49 50 40 49 50 40 49 50 54 58 59 54 58 59 54 58 59 51 58 59 51 58 59 51 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="192">0.0309 -179.7632 179.6285 -0.1656 -4.2081 174.8866 176.1943 -4.7111 91.9099 -91.5126 -88.492 88.0855 2.1882 -178.0285 -178.0177 1.7657 -0.1902 179.6043 -179.9735 -0.1791 -4.0488 175.4204 176.1558 -4.375 -177.4789 2.3858 2.3155 -177.8198 6.1861 -172.891 -173.2785 7.6445 -175.9021 3.0401 3.5654 -177.4924 163.4374 -17.4911 -3.6041 175.8696 177.4537 -3.0726 -179.2371 0.344 -0.2995 179.2816 17.4518 -163.482 -7.5662 173.3621 172.9631 -6.1086 -175.4244 4.3736 4.051 -176.151 -174.991 4.5942 4.0985 -176.3163 0.1385 179.9272 -179.6585 0.1302 177.841 -2.2921 -2.3621 177.5049 0.031 179.8229 -179.5541 0.2379 90.2515 -149.7472 -90.163 29.8384 -2.1687 178.0393 178.0426 -1.7494 -19.4023 -138.1367 102.3889 163.5633 44.8288 -74.6455 22.2771 142.6792 -100.6055 -160.6882 -40.286 76.4292 60.0085 -179.9927 -59.9926 -59.9996 59.9993 179.9994 179.983 -60.0166 59.9845 -60.0091 59.9914 179.9924 179.2342 -1.1122 -0.8988 178.7548 2.4179 -177.16 -177.9285 2.4936 -2.4403 177.9074 177.1377 -2.5147 1.1006 -178.7641 -179.247 0.8883 -177.7641 62.7639 -57.6381 58.9667 -60.5053 179.0927 -61.8977 178.6303 58.2283 -85.9364 154.3629 29.5016 36.4302 -83.2706 151.8681 152.976 33.2753 -91.586 51.2671 139.9133 -145.0441 175.3745 -95.9793 -20.9366 -63.4143 25.2319 100.2746 84.4014 -155.7819 -31.6747 -38.8752 80.9414 -154.9513 -156.386 -36.5694 87.5379 -59.0192 -179.4461 61.4639 61.0391 -59.3879 -178.4779 -179.4879 60.0852 -59.0048 -60.2483 -148.5715 136.0892 60.4965 -27.8267 -103.166 -179.0725 92.6043 17.265 -7.5152 -85.173 -176.3614 -126.6604 155.6817 64.4934 113.6947 36.0368 -55.1515 8.669 86.2954 177.5146 127.2793 -155.0943 -63.8752 -113.244 -35.6176 55.6015</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="192">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000022 0.000003 0.001641 0.000384</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.632194e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 38 38 38 40 40 40 42 42 42 45 45 45 48 48 51 51 51 54 54 54 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 38 40 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 39 42 54 41 48 51 43 44 45 46 47 48 49 50 52 53 57 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.4172 1.383 1.5585 1.3751 1.0861 1.4115 1.0846 1.4101 1.431 1.4065 1.4225 1.3681 1.4251 1.3918 1.3673 1.4036 1.4105 1.3908 1.4057 1.433 1.4115 1.4106 1.3774 1.0845 1.083 1.5707 1.5723 1.4596 1.4496 1.1015 1.0928 1.0894 1.0926 1.1029 1.0914 1.085 1.3597 1.0851 1.4317 1.4292 1.3618 1.0853 1.0849 1.0959 1.5482 1.5535 1.0942 1.5521 1.5464 1.0974 1.0974 1.5389 1.0914 1.0952 1.5339 1.0967 1.0989 1.0934 1.0978 1.5407 1.0988 1.0967 1.5357 1.0917 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 38 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 19 19 19 39 39 42 19 19 19 41 41 48 38 38 38 43 43 44 42 42 42 46 46 47 40 40 40 45 45 49 40 40 40 52 52 53 38 38 38 55 55 56 51 51 51 54 54 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 38 38 38 38 38 38 40 40 40 40 40 40 42 42 42 42 42 42 45 45 45 45 45 45 48 48 48 48 48 48 51 51 51 51 51 51 54 54 54 54 54 54 57 57 57 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 38 40 40 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 39 42 54 42 54 54 41 48 51 48 51 51 43 44 45 44 45 45 46 47 48 47 48 48 45 49 50 49 50 50 52 53 57 53 57 57 55 56 57 56 57 57 54 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="121">116.6103 120.3973 122.8066 122.6916 118.2107 119.0803 119.9649 120.5878 119.4473 118.549 123.8009 117.65 119.6926 120.5382 119.7518 122.3629 117.1813 120.441 118.2119 120.8359 120.95 121.1344 119.4582 120.0463 120.4918 120.8341 117.734 121.4303 118.0384 118.0188 123.9406 117.0902 119.7629 123.1468 120.4403 119.6148 119.9278 122.3747 118.7458 118.8777 124.1671 124.0893 111.6287 114.1666 116.6367 112.0737 111.8179 109.1703 110.3866 108.4115 108.9764 107.9806 108.4658 113.461 110.1532 107.7687 108.0591 108.773 118.3524 121.4395 120.2056 120.166 121.1244 118.7094 118.4109 118.1482 123.4401 121.4608 118.5983 119.9407 121.3602 118.4757 120.163 112.9199 110.1705 103.9027 107.812 107.3756 114.733 112.6203 104.4926 110.3128 107.7627 107.5993 114.1263 109.8763 107.2007 115.65 105.9625 109.5416 108.1324 110.2036 108.7383 113.7827 105.5602 109.1947 109.0285 114.2997 109.316 108.5525 109.3963 109.013 105.9259 106.4297 109.5691 115.7842 106.1253 109.2935 109.1863 108.1091 109.4691 114.7276 105.8759 108.9251 109.3561 114.4833 110.2559 108.7726 108.9388 108.6117 105.3711</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="191">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="191">6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 40 40 40 1 1 1 38 38 38 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 19 19 19 39 39 39 54 54 54 19 19 19 39 39 39 42 42 42 19 19 19 41 41 41 51 51 51 19 19 19 41 41 41 48 48 48 38 38 38 43 43 43 44 44 44 42 42 42 46 46 46 47 47 47 40 40 40 52 52 52 53 53 53 38 38 38 55 55 55 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="191">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 34 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 51 51 51 54 54 54 54 54 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="191">2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 38 38 38 38 38 38 40 40 40 40 40 40 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 42 42 42 42 42 42 42 42 42 54 54 54 54 54 54 54 54 54 48 48 48 48 48 48 48 48 48 51 51 51 51 51 51 51 51 51 45 45 45 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="191">3 7 3 7 5 10 5 10 38 40 38 40 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 39 42 54 39 42 54 41 48 51 41 48 51 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 43 44 45 43 44 45 43 44 45 55 56 57 55 56 57 55 56 57 45 49 50 45 49 50 45 49 50 52 53 57 52 53 57 52 53 57 46 47 48 46 47 48 46 47 48 40 49 50 40 49 50 40 49 50 54 58 59 54 58 59 54 58 59 51 58 59 51 58 59 51 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="191">-3.9002 177.6345 171.2846 -7.1807 3.4706 -175.1349 -171.5877 9.8068 49.3523 -126.4227 -135.7705 48.4545 1.4656 -178.4295 179.9181 0.023 1.4921 -178.6703 -178.6116 1.2261 -1.8855 179.6343 178.2668 -0.2134 179.6732 0.0708 -0.4878 179.9098 -0.6817 177.8795 177.8106 -3.6283 -178.6312 0.8351 2.8896 -177.6441 179.2979 0.6641 0.6621 179.9608 -178.8036 0.4951 179.5683 -0.7413 -0.9801 178.7103 3.0183 -176.5172 -3.6446 175.8735 177.0599 -3.4219 -179.0523 0.4328 0.239 179.7241 -176.4677 3.4212 3.9998 -176.1114 2.1728 -179.3366 -177.2793 1.2114 179.6901 -0.8801 -0.8578 178.5721 -1.5531 178.9456 178.5621 -0.9392 66.7693 -159.9271 -113.3489 19.9548 -1.5365 177.9642 179.9776 -0.5218 2.4215 -118.1847 118.4411 178.6582 58.052 -65.3222 -4.755 111.9287 -124.9879 179.0048 -64.3115 58.7719 68.8667 -171.1756 -52.6301 -66.55 53.4076 171.9531 167.0284 -73.2582 48.949 -58.7351 60.9784 -176.8145 -179.4383 0.3979 -0.0189 179.8173 0.5402 -179.1327 -179.6213 0.7059 0.0392 -179.7946 179.7129 -0.1209 0.5837 -179.8206 -179.5847 0.011 -169.086 76.2034 -44.4637 67.2857 -47.4249 -168.092 -52.2755 -166.9861 72.3467 -62.28 -177.1697 59.4749 57.5768 -57.313 179.3317 177.3808 62.491 -60.8643 59.8532 -177.1649 -62.0563 179.8501 -57.1679 57.9406 -60.72 62.2619 177.3705 78.7895 -166.8714 -42.8795 -44.4188 69.9202 -166.0879 -163.9408 -49.6018 74.3901 -82.4419 162.3016 40.5842 42.3535 -72.903 165.3795 157.3965 42.14 -79.5775 -49.6202 -172.5586 72.0366 73.9558 -48.9826 -164.3874 -171.1764 65.8851 -49.5197 37.7917 -85.4507 159.4713 -82.3349 154.4226 39.3446 161.9826 38.7401 -76.3379 -47.6196 76.3288 -169.3873 73.6899 -162.3618 -48.0778 -171.0354 -47.087</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="191">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">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">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">34</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">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">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">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">59</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">59</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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="-2.270442"
                                 y3="2.01432"
                                 z3="1.556428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.214105"
                                 y3="2.380137"
                                 z3="2.406409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.426988"
                                 y3="3.447082"
                                 z3="2.108239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.689283"
                                 y3="4.223666"
                                 z3="0.970586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.761886"
                                 y3="3.896412"
                                 z3="0.138424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.520069"
                                 y3="2.74949"
                                 z3="0.390798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.025542"
                                 y3="1.81261"
                                 z3="3.293692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.394521"
                                 y3="3.697738"
                                 z3="2.746374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.074362"
                                 y3="4.722984"
                                 z3="-0.931161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.532391"
                                 y3="2.301526"
                                 z3="-0.528116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.189914"
                                 y3="4.448732"
                                 z3="-1.709146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.956159"
                                 y3="3.304654"
                                 z3="-1.468291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.550389"
                                 y3="5.330523"
                                 z3="-2.730193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.152172"
                                 y3="3.127996"
                                 z3="-2.175345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.729199"
                                 y3="5.111323"
                                 z3="-3.457162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.52346"
                                 y3="4.046507"
                                 z3="-3.170615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.006363"
                                 y3="5.787406"
                                 z3="-4.238828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-6.436896"
                                 y3="3.905077"
                                 z3="-3.709624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="-3.212487"
                                 y3="0.711067"
                                 z3="1.925967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-6.015156"
                                 y3="1.974752"
                                 z3="-1.881445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.980629"
                                 y3="2.33922"
                                 z3="-0.834592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-7.581718"
                                 y3="3.15723"
                                 z3="-1.17291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.608617"
                                 y3="1.499702"
                                 z3="-0.620673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.454342"
                                 y3="2.625993"
                                 z3="0.051785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.738315"
                                 y3="1.58078"
                                 z3="-3.099119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.366183"
                                 y3="0.741189"
                                 z3="-2.885137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.339521"
                                 y3="2.398735"
                                 z3="-3.437325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.035612"
                                 y3="1.315594"
                                 z3="-3.861219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.732885"
                                 y3="6.435053"
                                 z3="-3.021369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.99136"
                                 y3="7.090833"
                                 z3="-3.826401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.615806"
                                 y3="6.677092"
                                 z3="-2.283743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.99185"
                                 y3="7.513639"
                                 z3="-2.519908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.282936"
                                 y3="5.837584"
                                 z3="-1.209626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.165113"
                                 y3="6.115643"
                                 z3="-0.408078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.119028"
                                 y3="5.33148"
                                 z3="0.666586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
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                                 y3="6.950581"
                                 z3="-0.639731">
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                           <atom elementType="H"
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                                 y3="5.561084"
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                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-4.608063"
                                 y3="0.765512"
                                 z3="2.790759">
                              <property dictRef="g:atomicType">
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                                 id="a39"
                                 x3="-4.700327"
                                 y3="1.65567"
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                           <atom elementType="C"
                                 id="a40"
                                 x3="-2.94268"
                                 y3="-0.822031"
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                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.924002"
                                 y3="-1.001166"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a42"
                                 x3="-4.72603"
                                 y3="-0.397326"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.671274"
                                 y3="-0.319058"
                                 z3="4.30156">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.932705"
                                 y3="-0.312256"
                                 z3="4.519251">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-4.63944"
                                 y3="-1.752747"
                                 z3="3.149646">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.413823"
                                 y3="-1.872936"
                                 z3="2.421093">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.736029"
                                 y3="-2.516375"
                                 z3="3.892905">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="-3.291044"
                                 y3="-1.840742"
                                 z3="2.499611">
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                                 id="a49"
                                 x3="-3.710906"
                                 y3="-2.467686"
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                                 id="a50"
                                 x3="-2.710172"
                                 y3="-2.734362"
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                                 id="a51"
                                 x3="-3.909057"
                                 y3="-1.021769"
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                           </atom>
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                                 id="a52"
                                 x3="-3.475664"
                                 y3="-0.646648"
                                 z3="-0.653867">
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                                 id="a53"
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                                 y3="-2.071191"
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                                 id="a54"
                                 x3="-5.715972"
                                 y3="0.657571"
                                 z3="1.725072">
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                                 id="a55"
                                 x3="-5.940081"
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                                 id="a56"
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                                 id="a57"
                                 x3="-5.239678"
                                 y3="-0.176084"
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                                 id="a58"
                                 x3="-5.560543"
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                                 id="a59"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
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                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a38 a54" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a51" order="S"/>
                           <bond atomRefs2="a40 a48" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a51 a57" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                        </bondArray>
                        <formula concise="C28H28BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.11669999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C28H28BNO/c1-30(2)23-16-14-19-12-10-17-9-11-18-13-15-22(27-25(18)24(17)26(19)28(23)31-27)29-20-5-3-6-21(29)8-4-7-20/h9-16,20-21H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,45,57,42,48,54,51,34,31,35,29,3,15,2,16,33,4,13,38,40,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)(5,6,7,8)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:59nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHC3HC3HC3C3C3HHCHCHCHHCHHCHHCHHCHHCHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s19;s38;s19;s40;s38;s42;s42;s42;s45;s45;s40s45;s48;s48;s40;s51;s51;s38;s54;s54;s51s54;s57;s57;/rC:-2.2704,2.0143,1.5564;-1.2141,2.3801,2.4064;-.427,3.4471,2.1082;-.6893,4.2237,.9706;-1.7619,3.8964,.1384;-2.5201,2.7495,.3908;-1.0255,1.8126,3.2937;.3945,3.6977,2.7464;-2.0744,4.723,-.9312;-3.5324,2.3015,-.5281;-3.1899,4.4487,-1.7091;-3.9562,3.3047,-1.4683;-3.5504,5.3305,-2.7302;-5.1522,3.128,-2.1753;-4.7292,5.1113,-3.4572;-5.5235,4.0465,-3.1706;-5.0064,5.7874,-4.2388;-6.4369,3.9051,-3.7096;-3.2125,.7111,1.926;-6.0152,1.9748,-1.8814;-6.9806,2.3392,-.8346;-7.5817,3.1572,-1.1729;-7.6086,1.4997,-.6207;-6.4543,2.626,.0518;-6.7383,1.5808,-3.0991;-7.3662,.7412,-2.8851;-7.3395,2.3987,-3.4373;-6.0356,1.3156,-3.8612;-2.7329,6.4351,-3.0214;-2.9914,7.0908,-3.8264;-1.6158,6.6771,-2.2837;-.9919,7.5136,-2.5199;-1.2829,5.8376,-1.2096;-.1651,6.1156,-.4081;.119,5.3315,.6666;.4627,6.9506,-.6397;.9616,5.5611,1.2849;-4.6081,.7655,2.7908;-4.7003,1.6557,3.3773;-2.9427,-.822,1.4209;-1.924,-1.0012,1.1468;-4.726,-.3973,3.8063;-5.6713,-.3191,4.3016;-3.9327,-.3123,4.5193;-4.6394,-1.7527,3.1496;-5.4138,-1.8729,2.4211;-4.736,-2.5164,3.8929;-3.291,-1.8407,2.4996;-3.7109,-2.4677,1.7409;-2.7102,-2.7344,2.594;-3.9091,-1.0218,.2497;-3.4757,-.6466,-.6539;-4.095,-2.0712,.1546;-5.716,.6576,1.7251;-5.9401,1.6297,1.3381;-6.5828,.2431,2.1959;-5.2397,-.1761,.4528;-5.5605,-1.0229,1.0227;-5.9855,-.3173,-.3012;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2307173 0.1306901 0.0896122</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <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">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  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">46  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">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  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">48  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6D 0</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">55  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                     </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">-1.3049 0.3824 -0.6655</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5138</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.2831 -168.3476 -175.1576</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1002 11.3720 -9.2292</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6463 -0.4182 -7.2281 4.1002 11.3720 -9.2292</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1710.6686 -1302.8299 -5.8484 644.2745 -442.8823 -63.6452 592.8292 -420.5158 -68.9894 60.4735</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16337.9193 -13486.1645 -5107.3841 3350.6061 -60.2280 3791.3076 1281.6495 -317.2787 1761.6858 -5244.6082 -3521.3376 -2948.4324 346.3606 115.5376 997.4728</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 x3="-6.739997"
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                                 z3="-0.953352">
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                                 x3="-7.421062"
                                 y3="2.153885"
                                 z3="-3.583295">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.982238"
                                 y3="1.17209"
                                 z3="-3.968052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.133415"
                                 y3="6.166254"
                                 z3="-3.311292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.182856"
                                 y3="6.70614"
                                 z3="-4.251096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.196304"
                                 y3="6.494425"
                                 z3="-2.382318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.493365"
                                 y3="7.297829"
                                 z3="-2.577093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.115853"
                                 y3="5.797735"
                                 z3="-1.134189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.163453"
                                 y3="6.112934"
                                 z3="-0.116229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.126545"
                                 y3="5.426882"
                                 z3="1.059542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.539198"
                                 y3="6.920675"
                                 z3="-0.294356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.603541"
                                 y3="5.685814"
                                 z3="1.819048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-4.505134"
                                 y3="0.504666"
                                 z3="3.10526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.462239"
                                 y3="1.279157"
                                 z3="3.879364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-3.737686"
                                 y3="-0.266949"
                                 z3="0.744007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.184268"
                                 y3="-0.016105"
                                 z3="-0.166024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-3.966022"
                                 y3="-0.809917"
                                 z3="3.720195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.655547"
                                 y3="-1.170021"
                                 z3="4.494206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.030534"
                                 y3="-0.565626"
                                 z3="4.239346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-3.677008"
                                 y3="-1.943543"
                                 z3="2.72048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.59697"
                                 y3="-2.480781"
                                 z3="2.483542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.023086"
                                 y3="-2.678668"
                                 z3="3.201557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="-3.021296"
                                 y3="-1.467503"
                                 z3="1.418083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.969411"
                                 y3="-2.303192"
                                 z3="0.709808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.980314"
                                 y3="-1.18232"
                                 z3="1.624765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-5.202089"
                                 y3="-0.552096"
                                 z3="0.337073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.487046"
                                 y3="0.236167"
                                 z3="-0.365031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.250754"
                                 y3="-1.493634"
                                 z3="-0.225412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="-5.973077"
                                 y3="0.432669"
                                 z3="2.601861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.2571"
                                 y3="1.428241"
                                 z3="2.233683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.639669"
                                 y3="0.224072"
                                 z3="3.447429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a57"
                                 x3="-6.221533"
                                 y3="-0.598602"
                                 z3="1.491403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.246503"
                                 y3="-1.596441"
                                 z3="1.933653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.225255"
                                 y3="-0.437014"
                                 z3="1.082215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a38 a54" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a48" order="S"/>
                           <bond atomRefs2="a40 a51" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a57" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                        </bondArray>
                        <formula concise="C28H28BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.11669999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C28H28BNO/c1-30(2)23-16-14-19-12-10-17-9-11-18-13-15-22(27-25(18)24(17)26(19)28(23)31-27)29-20-5-3-6-21(29)8-4-7-20/h9-16,20-21H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,45,57,42,48,54,51,34,31,35,29,3,15,2,16,33,4,13,38,40,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)(5,6,7,8)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:59nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHC3HC3HC3C3C3HHCHCHCHHCHHCHHCHHCHHCHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s19;s38;s19;s40;s38;s42;s42;s42;s45;s45;s40s45;s48;s48;s40;s51;s51;s38;s54;s54;s51s54;s57;s57;/rC:-2.8414,2.181,1.6673;-1.925,2.565,2.6779;-1.0357,3.6017,2.519;-1.0327,4.351,1.3228;-1.9756,4.0305,.3245;-2.8627,2.9572,.5229;-1.9139,1.9972,3.6037;-.3318,3.8505,3.3057;-2.0153,4.7631,-.8942;-3.812,2.6599,-.4163;-3.0076,4.4166,-1.8565;-3.915,3.3843,-1.5714;-3.0825,5.1182,-3.0778;-4.9518,3.0687,-2.4431;-4.0903,4.755,-3.9878;-5.0002,3.7724,-3.6658;-4.1645,5.2703,-4.9392;-5.7864,3.5357,-4.3721;-3.6833,.8783,1.8199;-5.8921,2.0805,-2.0841;-6.74,2.4451,-.9534;-7.4384,3.2571,-1.2104;-7.3226,1.5731,-.6459;-6.1298,2.7574,-.1067;-6.652,1.4834,-3.1646;-7.1579,.5939,-2.7815;-7.4211,2.1539,-3.5833;-5.9822,1.1721,-3.9681;-2.1334,6.1663,-3.3113;-2.1829,6.7061,-4.2511;-1.1963,6.4944,-2.3823;-.4934,7.2978,-2.5771;-1.1159,5.7977,-1.1342;-.1635,6.1129,-.1162;-.1265,5.4269,1.0595;.5392,6.9207,-.2944;.6035,5.6858,1.819;-4.5051,.5047,3.1053;-4.4622,1.2792,3.8794;-3.7377,-.2669,.744;-3.1843,-.0161,-.166;-3.966,-.8099,3.7202;-4.6555,-1.17,4.4942;-3.0305,-.5656,4.2393;-3.677,-1.9435,2.7205;-4.597,-2.4808,2.4835;-3.0231,-2.6787,3.2016;-3.0213,-1.4675,1.4181;-2.9694,-2.3032,.7098;-1.9803,-1.1823,1.6248;-5.2021,-.5521,.3371;-5.487,.2362,-.365;-5.2508,-1.4936,-.2254;-5.9731,.4327,2.6019;-6.2571,1.4282,2.2337;-6.6397,.2241,3.4474;-6.2215,-.5986,1.4914;-6.2465,-1.5964,1.9337;-7.2253,-.437,1.0822;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2316824 0.1288237 0.0892578</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">6 6 6 6 6 6 1 1 6 8 6 6 6 6 6 6 1 1 5 7 6 1 1 1 6 1 1 1 6 1 6 1 6 6 6 1 1 6 1 6 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041009081 -0.031726547 -0.016068826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007297704 0.000510977 -0.008141680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001078811 0.000185417 -0.001140401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006589965 -0.007580704 0.016503886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001296648 -0.013156221 0.005790442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012311957 -0.023160982 0.009053895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001284203 -0.006558609 0.008507979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008291721 0.004099499 0.005440521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020296833 0.021027359 -0.008617339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012097402 0.047975307 0.003232119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012468963 -0.009375154 -0.006038816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015818832 -0.030268633 0.010224390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014683725 0.001644086 -0.011965297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001720640 -0.031515257 0.019295026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002119988 -0.001058237 0.000751579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008465897 0.000144938 0.007837226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001603727 0.007698616 -0.007070789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004478762 0.001108305 -0.003888395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001656081 -0.004264195 0.002479995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009404352 0.017666194 -0.012223837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018347508 -0.004088210 -0.015534924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014964145 0.016110776 -0.003046799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008141804 -0.012261718 0.004259721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004265866 0.005756465 0.007676049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012117555 0.001650962 0.022200496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008201736 -0.012035407 0.003566000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017503602 0.006135942 -0.010119232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008824145 -0.004058953 -0.010925463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017007221 0.008028447 0.007779023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004178940 0.005261695 -0.008025021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013775593 0.000948309 -0.013879012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006654116 0.008303081 -0.000741277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000913907 -0.002011860 -0.000232469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008947337 -0.007830585 0.015560586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174384 0.014538405 -0.014104498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004906130 0.008949558 -0.003086869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007590052 0.000732556 0.007167451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025925294 -0.011107074 -0.010507552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004090057 0.017881657 0.002699919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006089001 0.041404858 0.023192720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013725314 0.000139206 -0.010877440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006662725 0.004274470 -0.017768804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014598706 0.006480713 0.012581873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010055242 0.000790396 0.014932098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018229821 0.024755467 0.035481991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014401650 -0.004229456 -0.001735958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004278736 -0.012500456 0.009865073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026876938 -0.040294280 -0.051665285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007793715 -0.025891746 -0.018232065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037201596 0.004072261 0.037864668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010220749 0.068526945 -0.013605249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013156665 0.001042194 -0.014933259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009657813 -0.012163898 -0.008703287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044915957 0.027973117 -0.027962138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004784752 0.013415225 0.008101776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016039699 -0.008131343 -0.001304943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021404440 -0.067627387 0.052869890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024628903 -0.024402282 -0.001345952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000390375 0.018065792 -0.021423517</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068526945</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017378858</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1238.62481441</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT981711.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-19T19:40:29.000</scalar>
               </property>
               <property>
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                  </module>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H C H C C C H H C H C H C H H C H H C H H C H H C H H C H H</array>
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                     </list>
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   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">8   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">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">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  O  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>
                           <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">11  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>
                           <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">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  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">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>
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                           <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  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">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  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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <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>
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                           <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>
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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>
                           <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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  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">25  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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  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">31  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">4PY</scalar>
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                           <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>
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                           <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>
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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">33  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">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</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>
                           <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">35  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <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>
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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">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</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">38  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">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">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  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">4PY</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-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  C  1S</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">43  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">48  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H C H C C C H H C H C H C H H C H H C H H C H H C H H C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.207173 -0.246797 -0.393256 -0.022756 0.269872 -0.237740 0.246246 0.215008 0.052130 0.089551 0.252035 -0.204233 0.354316 -0.025202 -0.463114 -0.283383 0.203079 0.197609 -0.139174 0.288738 -0.437239 0.182531 0.165278 0.184218 -0.374471 0.176107 0.145862 0.191947 -0.468421 0.188375 -0.392255 0.197975 0.212937 -0.447493 -0.413471 0.192280 0.207572 0.345841 0.237992 0.591903 0.267156 -0.636571 0.176193 0.162833 -0.236776 0.130313 0.210776 -0.775901 0.180763 0.191157 -0.802689 0.118110 0.189741 -0.786442 0.156575 0.214671 -0.142762 0.143389 0.191895</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                        <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">-0.343383 -0.334161 -0.312658 -0.284866 -0.255191 0.003856 0.011608 0.035047 0.037237 0.043095</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.263580 1.339087 1.343297 1.367738 1.529857 1.299191 1.374913 1.168287 0.224292 0.269040</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.233231884593D+03</scalar>
                  </module>
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                        z3="3.447429">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a57"
                        x3="-6.221533"
                        y3="-0.598602"
                        z3="1.491403">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.246503"
                        y3="-1.596441"
                        z3="1.933653">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.225255"
                        y3="-0.437014"
                        z3="1.082215">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <formula concise="C28H28BNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.11669999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C28H28BNO/c1-30(2)23-16-14-19-12-10-17-9-11-18-13-15-22(27-25(18)24(17)26(19)28(23)31-27)29-20-5-3-6-21(29)8-4-7-20/h9-16,20-21H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,45,57,42,48,54,51,34,31,35,29,3,15,2,16,33,4,13,38,40,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)(5,6,7,8)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:59nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHC3HC3HC3C3C3HHCHCHCHHCHHCHHCHHCHHCHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s19;s38;s19;s40;s38;s42;s42;s42;s45;s45;s40s45;s48;s48;s40;s51;s51;s38;s54;s54;s51s54;s57;s57;/rC:-2.8414,2.181,1.6673;-1.925,2.565,2.6779;-1.0357,3.6017,2.519;-1.0327,4.351,1.3228;-1.9756,4.0305,.3245;-2.8627,2.9572,.5229;-1.9139,1.9972,3.6037;-.3318,3.8505,3.3057;-2.0153,4.7631,-.8942;-3.812,2.6599,-.4163;-3.0076,4.4166,-1.8565;-3.915,3.3843,-1.5714;-3.0825,5.1182,-3.0778;-4.9518,3.0687,-2.4431;-4.0903,4.755,-3.9878;-5.0002,3.7724,-3.6658;-4.1645,5.2703,-4.9392;-5.7864,3.5357,-4.3721;-3.6833,.8783,1.8199;-5.8921,2.0805,-2.0841;-6.74,2.4451,-.9534;-7.4384,3.2571,-1.2104;-7.3226,1.5731,-.6459;-6.1298,2.7574,-.1067;-6.652,1.4834,-3.1646;-7.1579,.5939,-2.7815;-7.4211,2.1539,-3.5833;-5.9822,1.1721,-3.9681;-2.1334,6.1663,-3.3113;-2.1829,6.7061,-4.2511;-1.1963,6.4944,-2.3823;-.4934,7.2978,-2.5771;-1.1159,5.7977,-1.1342;-.1635,6.1129,-.1162;-.1265,5.4269,1.0595;.5392,6.9207,-.2944;.6035,5.6858,1.819;-4.5051,.5047,3.1053;-4.4622,1.2792,3.8794;-3.7377,-.2669,.744;-3.1843,-.0161,-.166;-3.966,-.8099,3.7202;-4.6555,-1.17,4.4942;-3.0305,-.5656,4.2393;-3.677,-1.9435,2.7205;-4.597,-2.4808,2.4835;-3.0231,-2.6787,3.2016;-3.0213,-1.4675,1.4181;-2.9694,-2.3032,.7098;-1.9803,-1.1823,1.6248;-5.2021,-.5521,.3371;-5.487,.2362,-.365;-5.2508,-1.4936,-.2254;-5.9731,.4327,2.6019;-6.2571,1.4282,2.2337;-6.6397,.2241,3.4474;-6.2215,-.5986,1.4914;-6.2465,-1.5964,1.9337;-7.2253,-.437,1.0822;</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">bicyclo_naphtoxanthene</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="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 38 38 38 40 40 40 42 42 42 45 45 45 48 48 51 51 51 54 54 54 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 38 40 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 39 42 54 41 48 51 43 44 45 46 47 48 49 50 52 53 57 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.4172 1.383 1.5585 1.3751 1.0861 1.4115 1.0846 1.4101 1.431 1.4065 1.4225 1.3681 1.4251 1.3918 1.3673 1.4036 1.4105 1.3908 1.4057 1.433 1.4115 1.4106 1.3774 1.0845 1.083 1.5707 1.5723 1.4596 1.4496 1.1015 1.0928 1.0894 1.0926 1.1029 1.0914 1.085 1.3597 1.0851 1.4317 1.4292 1.3618 1.0853 1.0849 1.0959 1.5482 1.5535 1.0942 1.5521 1.5464 1.0974 1.0974 1.5389 1.0914 1.0952 1.5339 1.0967 1.0989 1.0934 1.0978 1.5407 1.0988 1.0967 1.5357 1.0917 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="121">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 38 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 19 19 19 39 39 42 19 19 19 41 41 48 38 38 38 43 43 44 42 42 42 46 46 47 40 40 40 45 45 49 40 40 40 52 52 53 38 38 38 55 55 56 51 51 51 54 54 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 38 38 38 38 38 38 40 40 40 40 40 40 42 42 42 42 42 42 45 45 45 45 45 45 48 48 48 48 48 48 51 51 51 51 51 51 54 54 54 54 54 54 57 57 57 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 38 40 40 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 39 42 54 42 54 54 41 48 51 48 51 51 43 44 45 44 45 45 46 47 48 47 48 48 45 49 50 49 50 50 52 53 57 53 57 57 55 56 57 56 57 57 54 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="121">116.6103 120.3973 122.8066 122.6916 118.2107 119.0803 119.9649 120.5878 119.4473 118.549 123.8009 117.65 119.6926 120.5382 119.7518 122.3629 117.1813 120.441 118.2119 120.8359 120.95 121.1344 119.4582 120.0463 120.4918 120.8341 117.734 121.4303 118.0384 118.0188 123.9406 117.0902 119.7629 123.1468 120.4403 119.6148 119.9278 122.3747 118.7458 118.8777 124.1671 124.0893 111.6287 114.1666 116.6367 112.0737 111.8179 109.1703 110.3866 108.4115 108.9764 107.9806 108.4658 113.461 110.1532 107.7687 108.0591 108.773 118.3524 121.4395 120.2056 120.166 121.1244 118.7094 118.4109 118.1482 123.4401 121.4608 118.5983 119.9407 121.3602 118.4757 120.163 112.9199 110.1705 103.9027 107.812 107.3756 114.733 112.6203 104.4926 110.3128 107.7627 107.5993 114.1263 109.8763 107.2007 115.65 105.9625 109.5416 108.1324 110.2036 108.7383 113.7827 105.5602 109.1947 109.0285 114.2997 109.316 108.5525 109.3963 109.013 105.9259 106.4297 109.5691 115.7842 106.1253 109.2935 109.1863 108.1091 109.4691 114.7276 105.8759 108.9251 109.3561 114.4833 110.2559 108.7726 108.9388 108.6117 105.3711</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="192">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="192">6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 1 1 1 40 40 40 1 1 1 38 38 38 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 19 19 19 39 39 39 54 54 54 19 19 19 39 39 39 42 42 42 19 19 19 41 41 41 51 51 51 19 19 19 41 41 41 48 48 48 38 38 38 43 43 43 44 44 44 42 42 42 46 46 46 47 47 47 40 40 40 52 52 52 53 53 53 38 38 38 55 55 55 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="192">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 34 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 51 51 51 54 54 54 54 54 54 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="192">2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 38 38 38 38 38 38 40 40 40 40 40 40 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 42 42 42 42 42 42 42 42 42 54 54 54 54 54 54 54 54 54 48 48 48 48 48 48 48 48 48 51 51 51 51 51 51 51 51 51 45 45 45 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="192">3 7 3 7 5 10 5 10 38 40 38 40 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 39 42 54 39 42 54 41 48 51 41 48 51 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 43 44 45 43 44 45 43 44 45 55 56 57 55 56 57 55 56 57 45 49 50 45 49 50 45 49 50 52 53 57 52 53 57 52 53 57 46 47 48 46 47 48 46 47 48 40 49 50 40 49 50 40 49 50 54 58 59 54 58 59 54 58 59 51 58 59 51 58 59 51 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="192">-3.9002 177.6345 171.2846 -7.1807 3.4706 -175.1349 -171.5877 9.8068 49.3523 -126.4227 -135.7705 48.4545 1.4656 -178.4295 179.9181 0.023 1.4921 -178.6703 -178.6116 1.2261 -1.8855 179.6343 178.2668 -0.2134 179.6732 0.0708 -0.4878 179.9098 -0.6817 177.8795 177.8106 -3.6283 -178.6312 0.8351 2.8896 -177.6441 179.2979 0.6641 0.6621 179.9608 -178.8036 0.4951 179.5683 -0.7413 -0.9801 178.7103 3.0183 -176.5172 -3.6446 175.8735 177.0599 -3.4219 -179.0523 0.4328 0.239 179.7241 -176.4677 3.4212 3.9998 -176.1114 2.1728 -179.3366 -177.2793 1.2114 179.6901 -0.8801 -0.8578 178.5721 -1.5531 178.9456 178.5621 -0.9392 66.7693 -159.9271 -113.3489 19.9548 -1.5365 177.9642 179.9776 -0.5218 2.4215 -118.1847 118.4411 178.6582 58.052 -65.3222 -4.755 111.9287 -124.9879 179.0048 -64.3115 58.7719 68.8667 -171.1756 -52.6301 -66.55 53.4076 171.9531 167.0284 -73.2582 48.949 -58.7351 60.9784 -176.8145 -179.4383 0.3979 -0.0189 179.8173 0.5402 -179.1327 -179.6213 0.7059 0.0392 -179.7946 179.7129 -0.1209 0.5837 -179.8206 -179.5847 0.011 -169.086 76.2034 -44.4637 67.2857 -47.4249 -168.092 -52.2755 -166.9861 72.3467 -62.28 -177.1697 59.4749 57.5768 -57.313 179.3317 177.3808 62.491 -60.8643 59.8532 -177.1649 -62.0563 179.8501 -57.1679 57.9406 -60.72 62.2619 177.3705 78.7895 -166.8714 -42.8795 -44.4188 69.9202 -166.0879 -163.9408 -49.6018 74.3901 -82.4419 162.3016 40.5842 42.3535 -72.903 165.3795 157.3965 42.14 -79.5775 -49.6202 -172.5586 72.0366 73.9558 -48.9826 -164.3874 -171.1764 65.8851 -49.5197 37.7917 -85.4507 159.4713 -82.3349 154.4226 39.3446 161.9826 38.7401 -76.3379 -47.6196 76.3288 -169.3873 73.6899 -162.3618 -48.0778 -171.0354 -47.087 67.197</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="192">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="171">0.00164 0.00247 0.00341 0.00369 0.00521 0.00548 0.00643 0.00691 0.00711 0.01162 0.01220 0.01390 0.01439 0.01472 0.01631 0.01680 0.01715 0.01741 0.01788 0.01862 0.01915 0.01968 0.01994 0.02044 0.02108 0.02148 0.02199 0.02219 0.02286 0.02379 0.02486 0.02527 0.02555 0.02577 0.02594 0.02686 0.02781 0.02922 0.03001 0.03015 0.03311 0.03525 0.03685 0.03807 0.03837 0.03868 0.04084 0.04151 0.04528 0.04648 0.04703 0.05019 0.05984 0.06059 0.06122 0.06188 0.06260 0.06305 0.06606 0.07091 0.07149 0.07279 0.07502 0.07577 0.07715 0.08026 0.08681 0.09182 0.09272 0.10253 0.10712 0.11318 0.11418 0.11543 0.11747 0.12095 0.12286 0.12361 0.12534 0.12719 0.13301 0.13438 0.13957 0.16223 0.16414 0.16568 0.16955 0.17035 0.17378 0.17801 0.18161 0.18509 0.18897 0.19058 0.19238 0.19563 0.19631 0.19770 0.19879 0.20155 0.20861 0.21149 0.21516 0.21769 0.22319 0.22608 0.22893 0.23759 0.23964 0.24635 0.25027 0.25478 0.26273 0.26324 0.26722 0.26744 0.27407 0.28099 0.28791 0.29846 0.30686 0.31123 0.31405 0.32248 0.32280 0.32383 0.32454 0.32576 0.32783 0.32843 0.32973 0.33049 0.33092 0.33160 0.33251 0.33620 0.33878 0.34013 0.34078 0.34187 0.34361 0.34927 0.35358 0.35576 0.35658 0.35806 0.35912 0.35962 0.36098 0.36161 0.36207 0.36397 0.36734 0.37489 0.37932 0.38325 0.38495 0.39267 0.40166 0.41784 0.43744 0.44139 0.44752 0.45985 0.46615 0.49155 0.50680 0.52203 0.52207 0.52825 0.62069</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 74.69 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">0.00070041 0.00000022</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="378">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="378">2.67817 2.61351 2.94522 2.59857 2.05247 2.66742 2.04952 2.66470 2.70427 2.65790 2.68805 2.58539 2.69302 2.63010 2.58385 2.65246 2.66538 2.62824 2.65636 2.70804 2.66742 2.66570 2.60286 2.04948 2.04655 2.96821 2.97123 2.75822 2.73939 2.08148 2.06512 2.05858 2.06477 2.08413 2.06241 2.05029 2.56953 2.05061 2.70546 2.70084 2.57341 2.05093 2.05009 2.07087 2.92569 2.93574 2.06780 2.93308 2.92228 2.07371 2.07384 2.90796 2.06239 2.06962 2.89858 2.07242 2.07673 2.06621 2.07461 2.91162 2.07644 2.07254 2.90207 2.06309 2.07097 2.03526 2.10145 2.14324 2.14132 2.06322 2.07834 2.09381 2.10464 2.08474 2.06907 2.16075 2.05337 2.08901 2.10381 2.09006 2.13566 2.04516 2.10211 2.06319 2.10898 2.11098 2.11417 2.08495 2.09520 2.10297 2.10896 2.05484 2.11936 2.06016 2.05982 2.16317 2.04362 2.09023 2.14934 2.10209 2.08766 2.09314 2.13582 2.07253 2.07480 2.16717 2.16567 1.94834 1.99261 2.03569 1.95605 1.95159 1.90535 1.92660 1.89216 1.90202 1.88461 1.89308 1.98026 1.92254 1.88094 1.88598 1.89845 2.06564 2.11952 2.09798 2.09729 2.11402 2.07187 2.06666 2.06207 2.15444 2.11989 2.06993 2.09336 2.11813 2.06779 2.09724 1.97082 1.92271 1.81353 1.88169 1.87406 2.00250 1.96558 1.82359 1.92538 1.88082 1.87800 1.99193 1.91773 1.87102 2.01842 1.84938 1.91190 1.88726 1.92342 1.89787 1.98579 1.84239 1.90580 1.90296 1.99485 1.90793 1.89459 1.90938 1.90263 1.84877 1.85752 1.91233 2.02083 1.85223 1.90759 1.90564 1.88680 1.91059 2.00243 1.84789 1.90110 1.90861 1.99819 1.92430 1.89843 1.90134 1.89556 1.83910 -0.06801 3.10030 2.98971 -0.12517 0.06044 -3.05688 -2.99509 0.17078 0.86190 -2.20589 -2.36892 0.84648 0.02561 -3.11417 3.14027 0.00049 0.02599 -3.11849 -3.11740 0.02131 -0.03292 3.13510 3.11137 -0.00380 3.13600 0.00133 -0.00844 3.14007 -0.01178 3.10476 3.10359 -0.06305 -3.11763 0.01459 0.05041 -3.10056 3.12900 0.01119 0.01145 3.14082 -3.12075 0.00861 3.13413 -0.01289 -0.01709 3.11907 0.05295 -3.08056 -0.06362 3.06958 3.09025 -0.05972 -3.12504 0.00757 0.00419 3.13681 -3.07995 0.05968 0.06978 -3.07378 0.03791 -3.13003 -3.09413 0.02111 3.13620 -0.01535 -0.01494 3.11669 -0.02707 3.12319 3.11656 -0.01637 1.16528 -2.79130 -1.97840 0.34820 -0.02684 3.10609 3.14119 -0.00907 0.04242 -2.06249 2.06739 3.11826 1.01336 -1.13995 -0.08306 1.95337 -2.18160 3.12421 -1.12254 1.02567 1.20190 -2.98762 -0.91864 -1.16159 0.93208 3.00106 2.91525 -1.27853 0.85439 -1.02504 1.06437 -3.08590 -3.13179 0.00691 -0.00034 3.13837 0.00945 -3.12640 -3.13499 0.01234 0.00064 -3.13802 3.13651 -0.00215 0.01017 -3.13845 -3.13439 0.00017 -2.95140 1.32970 -0.77630 1.17414 -0.82794 -2.93394 -0.91264 -2.91472 1.26247 -1.08722 -3.09240 1.03781 1.00472 -1.00046 3.12974 3.09574 1.09055 -1.06242 1.04481 -3.09191 -1.08287 3.13906 -0.99765 1.01139 -1.05960 1.08687 3.09591 1.37533 -2.91229 -0.74826 -0.77511 1.22045 -2.89870 -2.86123 -0.86567 1.29837 -1.43840 2.83314 0.70874 0.73972 -1.27193 2.88686 2.74760 0.73595 -1.38845 -0.86641 -3.01210 1.25685 1.29033 -0.85535 -2.86959 -2.98798 1.14951 -0.86472 0.65938 -1.49164 2.78305 -1.43724 2.69493 0.68643 2.82689 0.67587 -1.33263 -0.83086 1.33246 -2.95610 1.28636 -2.83350 -0.83888 -2.98489 -0.82157 1.17305</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">0.000022 0.000003 0.003123 0.000700</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.488174e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2316824 0.1288237 0.0892578</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1238.62481441</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=111111111</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   180 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  0 Test12= 8.15D-14 1.00D-09 XBig12= 1.91D+02 5.08D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    29 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  1 Test12= 8.15D-14 1.00D-09 XBig12= 1.74D+01 5.58D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  2 Test12= 8.15D-14 1.00D-09 XBig12= 5.58D-01 8.70D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  3 Test12= 8.15D-14 1.00D-09 XBig12= 6.76D-03 7.60D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  4 Test12= 8.15D-14 1.00D-09 XBig12= 6.90D-05 7.19D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  5 Test12= 8.15D-14 1.00D-09 XBig12= 5.68D-07 6.31D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">176 vectors produced by pass  6 Test12= 8.15D-14 1.00D-09 XBig12= 4.18D-09 3.79D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">72 vectors produced by pass  7 Test12= 8.15D-14 1.00D-09 XBig12= 2.50D-11 2.57D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  8 Test12= 8.15D-14 1.00D-09 XBig12= 1.57D-13 2.24D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 8.15D-14 1.00D-09 XBig12= 1.01D-15 2.09D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1318 with   180 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      420.70 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">104 105 106 107 108 109 110 111 112 113</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">-0.343383 -0.334161 -0.312658 -0.284866 -0.255191 0.003856 0.011608 0.035047 0.037237 0.043095</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.263580 1.339087 1.343297 1.367738 1.529857 1.299191 1.374913 1.168288 0.224291 0.269041</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.233231884730D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT560369S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-19T20:57:37.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">13  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>
                           <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>
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                           <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">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>
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                           <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">15  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">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  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">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>
                           <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">22  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">23  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">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>
                           <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>
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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>
                           <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">27  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">28  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">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <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-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  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">31  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  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">34  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <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">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>
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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">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>
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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">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>
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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">38  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">39  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">40  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">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  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">43  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">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  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">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>
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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">47  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">48  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <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>
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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">6D-2</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</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">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</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">54  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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">57  C  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">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">58  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">59  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">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H C H C C C H H C H C H C H H C H H C H H C H H C H H C H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">0.207173 -0.246797 -0.393256 -0.022756 0.269872 -0.237740 0.246246 0.215008 0.052130 0.089551 0.252035 -0.204233 0.354316 -0.025202 -0.463114 -0.283383 0.203079 0.197609 -0.139174 0.288738 -0.437239 0.182531 0.165278 0.184218 -0.374471 0.176107 0.145862 0.191947 -0.468421 0.188375 -0.392255 0.197975 0.212937 -0.447493 -0.413471 0.192280 0.207572 0.345841 0.237992 0.591903 0.267156 -0.636571 0.176193 0.162833 -0.236776 0.130313 0.210776 -0.775901 0.180763 0.191157 -0.802689 0.118110 0.189741 -0.786442 0.156575 0.214671 -0.142762 0.143389 0.191895</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">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 9 10 11 12 13 14 15 16 19 20 21 25 29 31 33 34 35 38 40 42 45 48 51 54 57</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C O C C C C C C B N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.207173 -0.000551 -0.178248 -0.022756 0.269872 -0.237740 0.052130 0.089551 0.252035 -0.204233 0.354316 -0.025202 -0.260035 -0.085774 -0.139174 0.288738 0.094788 0.139446 -0.280046 -0.194281 0.212937 -0.255213 -0.205899 0.583833 0.859059 -0.297544 0.104314 -0.403980 -0.494839 -0.415197 0.192522</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">401.952 109.985 407.570 62.816 -83.202 452.588</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">385.997 83.645 380.996 51.031 -54.524 426.555</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">-0.0001 0.0003 0.0003 1.3680 5.0009 6.1547 25.5242 34.3421 39.1356</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">25.4999 34.2875 39.1311 57.7211 76.9282 91.7637 98.3018 122.4792 129.7131 151.4443 170.3005 192.9829 213.3861 228.3728 243.4619 251.8241 264.7357 291.5273 301.7603 303.6495 309.3182 318.7648 326.9944 333.4752 367.8519 378.5373 401.5166 413.9464 431.3568 446.6510 478.0539 488.9861 493.0224 501.6288 508.7976 529.0429 554.9496 569.1811 588.7262 592.5761 617.7657 629.3793 630.8980 658.5563 664.6171 680.6961 700.3092 719.2545 726.8616 742.7542 773.5467 776.2014 786.5892 791.8394 802.8736 806.6206 825.5140 829.7653 835.3518 853.4133 853.7240 867.5517 871.1847 888.4685 912.8876 917.6363 945.0065 957.3845 971.2175 977.2576 992.5943 998.6289 1006.3133 1015.0228 1018.4985 1027.9858 1054.7024 1070.8657 1082.9879 1094.9731 1107.6749 1122.3196 1122.9479 1136.6481 1140.6391 1142.2357 1162.0814 1168.3730 1174.9811 1177.7980 1180.5362 1183.0136 1196.1006 1209.0484 1221.9368 1226.8419 1254.1703 1255.6519 1263.7644 1264.6781 1281.3115 1288.8010 1294.7574 1296.8703 1320.0447 1332.0228 1347.6111 1354.4582 1361.7938 1369.5497 1372.8757 1379.5633 1386.8172 1389.4116 1395.0431 1397.7368 1398.4437 1411.6987 1448.1298 1455.3241 1464.3317 1470.6771 1472.7088 1481.7981 1483.8239 1486.8311 1488.5732 1489.3734 1495.3916 1500.4967 1500.9605 1506.5745 1512.5483 1524.1129 1532.6621 1535.6280 1553.1815 1577.3739 1644.6383 1672.1753 1678.7211 1686.2413 1716.3898 2962.9830 2978.4759 3008.0791 3008.7732 3013.4880 3020.5605 3044.5194 3045.4455 3049.0061 3051.3213 3052.4258 3057.0860 3064.6192 3085.1107 3091.4781 3093.6152 3108.2752 3124.5572 3135.8294 3157.6832 3175.6504 3182.3947 3183.1640 3193.1383 3199.3385 3201.0830 3201.9289 3218.3133</array>
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                        y3="-2.3031923"
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                        x3="-1.98031385"
                        y3="-1.18232021"
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                  <atom elementType="C"
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                        x3="-5.20208853"
                        y3="-0.55209602"
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                        x3="-5.48704612"
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                        z3="-0.36503108"/>
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                        id="a53"
                        x3="-5.25075422"
                        y3="-1.49363388"
                        z3="-0.22541158"/>
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                        y3="1.42824088"
                        z3="2.23368338"/>
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                        id="a56"
                        x3="-6.63966923"
                        y3="0.22407246"
                        z3="3.4474287"/>
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                        y3="-0.5986021"
                        z3="1.49140263"/>
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                        x3="-6.24650279"
                        y3="-1.59644055"
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                        id="a59"
                        x3="-7.22525452"
                        y3="-0.43701421"
                        z3="1.08221465"/>
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                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.11669999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C28H28BNO/c1-30(2)23-16-14-19-12-10-17-9-11-18-13-15-22(27-25(18)24(17)26(19)28(23)31-27)29-20-5-3-6-21(29)8-4-7-20/h9-16,20-21H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,45,57,42,48,54,51,34,31,35,29,3,15,2,16,33,4,13,38,40,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)(5,6,7,8)(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:59nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHC3HC3HC3C3C3HHCHCHCHHCHHCHHCHHCHHCHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s19;s38;s19;s40;s38;s42;s42;s42;s45;s45;s40s45;s48;s48;s40;s51;s51;s38;s54;s54;s51s54;s57;s57;/rC:-2.8414,2.181,1.6673;-1.925,2.565,2.6779;-1.0357,3.6017,2.519;-1.0327,4.351,1.3228;-1.9756,4.0305,.3245;-2.8627,2.9572,.5229;-1.9139,1.9972,3.6037;-.3318,3.8505,3.3057;-2.0153,4.7631,-.8942;-3.812,2.6599,-.4163;-3.0076,4.4166,-1.8565;-3.915,3.3843,-1.5714;-3.0825,5.1182,-3.0778;-4.9518,3.0687,-2.4431;-4.0903,4.755,-3.9878;-5.0002,3.7724,-3.6658;-4.1645,5.2703,-4.9392;-5.7864,3.5357,-4.3721;-3.6833,.8783,1.8199;-5.8921,2.0805,-2.0841;-6.74,2.4451,-.9534;-7.4384,3.2571,-1.2104;-7.3226,1.5731,-.6459;-6.1298,2.7574,-.1067;-6.652,1.4834,-3.1646;-7.1579,.5939,-2.7815;-7.4211,2.1539,-3.5833;-5.9822,1.1721,-3.9681;-2.1334,6.1663,-3.3113;-2.1829,6.7061,-4.2511;-1.1963,6.4944,-2.3823;-.4934,7.2978,-2.5771;-1.1159,5.7977,-1.1342;-.1635,6.1129,-.1162;-.1265,5.4269,1.0595;.5392,6.9207,-.2944;.6035,5.6858,1.819;-4.5051,.5047,3.1053;-4.4622,1.2792,3.8794;-3.7377,-.2669,.744;-3.1843,-.0161,-.166;-3.966,-.8099,3.7202;-4.6555,-1.17,4.4942;-3.0305,-.5656,4.2393;-3.677,-1.9435,2.7205;-4.597,-2.4808,2.4835;-3.0231,-2.6787,3.2016;-3.0213,-1.4675,1.4181;-2.9694,-2.3032,.7098;-1.9803,-1.1823,1.6248;-5.2021,-.5521,.3371;-5.487,.2362,-.365;-5.2508,-1.4936,-.2254;-5.9731,.4327,2.6019;-6.2571,1.4282,2.2337;-6.6397,.2241,3.4474;-6.2215,-.5986,1.4914;-6.2465,-1.5964,1.9337;-7.2253,-.437,1.0822;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
