<?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-IRENE5874</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">tbu_naphtoxanthene_h2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-1.04572"
                        y3="-1.36554"
                        z3="-0.21608"/>
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                        id="a2"
                        x3="-1.02296"
                        y3="-2.77171"
                        z3="0.01834"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.13057"
                        y3="-3.52869"
                        z3="0.00825"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.39465"
                        y3="-2.91471"
                        z3="-0.15745"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.40206"
                        y3="-1.53877"
                        z3="-0.42545"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.18089"
                        y3="-0.85421"
                        z3="-0.5465"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.95841"
                        y3="-3.27813"
                        z3="0.22901"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.07736"
                        y3="-4.59774"
                        z3="0.18737"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61847"
                        y3="-0.79465"
                        z3="-0.36461"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.24344"
                        y3="0.46145"
                        z3="-0.95573"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.51926"
                        y3="0.62414"
                        z3="-0.28924"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25563"
                        y3="1.1975"
                        z3="-0.45901"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5962"
                        y3="1.42577"
                        z3="0.11408"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.97886"
                        y3="2.48732"
                        z3="-0.09241"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.33704"
                        y3="2.7947"
                        z3="0.37676"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.05582"
                        y3="3.30583"
                        z3="0.3075"/>
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                        id="a17"
                        x3="4.15328"
                        y3="3.44056"
                        z3="0.68071"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.88099"
                        y3="4.34202"
                        z3="0.57332"/>
                  <atom elementType="B"
                        id="a19"
                        x3="-2.33021"
                        y3="-0.38885"
                        z3="0.05311"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-0.42459"
                        y3="2.85493"
                        z3="-0.12663"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.8414"
                        y3="3.69817"
                        z3="1.00084"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.40865"
                        y3="4.70137"
                        z3="0.94175"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.92908"
                        y3="3.78426"
                        z3="0.98048"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.53978"
                        y3="3.22233"
                        z3="1.93403"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.82631"
                        y3="3.4311"
                        z3="-1.4221"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.91295"
                        y3="3.53775"
                        z3="-1.43636"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.35988"
                        y3="4.40932"
                        z3="-1.57532"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.52678"
                        y3="2.75153"
                        z3="-2.21901"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.85864"
                        y3="0.76636"
                        z3="0.28215"/>
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                        id="a30"
                        x3="5.72957"
                        y3="1.35898"
                        z3="0.54117"/>
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                        id="a31"
                        x3="4.96804"
                        y3="-0.58921"
                        z3="0.16166"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.92998"
                        y3="-1.0641"
                        z3="0.32692"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.83049"
                        y3="-1.42205"
                        z3="-0.10341"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.83112"
                        y3="-2.85118"
                        z3="0.00774"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.66561"
                        y3="-3.5612"
                        z3="-0.00486"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.7748"
                        y3="-3.36376"
                        z3="0.16371"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.68802"
                        y3="-4.63628"
                        z3="0.14177"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-3.38218"
                        y3="-0.35163"
                        z3="-1.20315"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-2.77881"
                        y3="-0.38026"
                        z3="1.64484"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-4.5917"
                        y3="0.56773"
                        z3="-0.99147"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.28156"
                        y3="1.58609"
                        z3="-0.73223"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.19442"
                        y3="0.6266"
                        z3="-1.90757"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.24718"
                        y3="0.20281"
                        z3="-0.19595"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-2.65763"
                        y3="0.12551"
                        z3="-2.47427"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.32257"
                        y3="1.16181"
                        z3="-2.37202"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.77833"
                        y3="-0.48679"
                        z3="-2.69434"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.3277"
                        y3="0.07559"
                        z3="-3.34268"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-3.90847"
                        y3="-1.77283"
                        z3="-1.49048"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.41701"
                        y3="-2.21021"
                        z3="-0.62694"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.62843"
                        y3="-1.74887"
                        z3="-2.31903"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.09902"
                        y3="-2.44827"
                        z3="-1.78146"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-3.50496"
                        y3="0.90932"
                        z3="2.06902"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.45542"
                        y3="1.05005"
                        z3="1.55396"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.71644"
                        y3="0.88654"
                        z3="3.14616"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.88786"
                        y3="1.79257"
                        z3="1.87678"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-3.70881"
                        y3="-1.55908"
                        z3="1.98611"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-3.93185"
                        y3="-1.57103"
                        z3="3.06127"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.66253"
                        y3="-1.48384"
                        z3="1.45558"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.26268"
                        y3="-2.52619"
                        z3="1.7393"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-1.52544"
                        y3="-0.47806"
                        z3="2.53562"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-1.00081"
                        y3="-1.4287"
                        z3="2.41079"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-0.81189"
                        y3="0.32152"
                        z3="2.29909"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-1.79395"
                        y3="-0.3803"
                        z3="3.59554"/>
                  <atom elementType="H"
                        id="a64"
                        x3="-1.84195"
                        y3="0.68121"
                        z3="-0.04166"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-0.93505"
                        y3="1.99998"
                        z3="-0.03449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" 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 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a65" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a56" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
               </bondArray>
               <formula concise="C28H34BNO"/>
               <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/C28H34BNO/c1-27(2,3)29(28(4,5)6)20-15-13-18-11-9-17-10-12-19-14-16-21(30(7)8)26-24(19)22(17)23(18)25(20)31-26/h9-16,29-30H,1-8H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,48,52,56,60,21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,38,39,19,20,10/E:(1,2,3,4,5,6)(7,8)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.4,30.4/rA:65nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHC3HC3HC3C3C3HHCCCHHHCHHHCHHHCHHHCHHHCHHHHH/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;s19;s38;s40;s40;s40;s38;s44;s44;s44;s38;s48;s48;s48;s39;s52;s52;s52;s39;s56;s56;s56;s39;s60;s60;s60;s19;s20;/rC:-1.0457,-1.3655,-.2161;-1.023,-2.7717,.0183;.1306,-3.5287,.0083;1.3946,-2.9147,-.1575;1.4021,-1.5388,-.4254;.1809,-.8542,-.5465;-1.9584,-3.2781,.229;.0774,-4.5977,.1874;2.6185,-.7946,-.3646;.2434,.4615,-.9557;2.5193,.6241,-.2892;1.2556,1.1975,-.459;3.5962,1.4258,.1141;.9789,2.4873,-.0924;3.337,2.7947,.3768;2.0558,3.3058,.3075;4.1533,3.4406,.6807;1.881,4.342,.5733;-2.3302,-.3888,.0531;-.4246,2.8549,-.1266;-.8414,3.6982,1.0008;-.4087,4.7014,.9417;-1.9291,3.7843,.9805;-.5398,3.2223,1.934;-.8263,3.4311,-1.4221;-1.9129,3.5377,-1.4364;-.3599,4.4093,-1.5753;-.5268,2.7515,-2.219;4.8586,.7664,.2822;5.7296,1.359,.5412;4.968,-.5892,.1617;5.93,-1.0641,.3269;3.8305,-1.4221,-.1034;3.8311,-2.8512,.0077;2.6656,-3.5612,-.0049;4.7748,-3.3638,.1637;2.688,-4.6363,.1418;-3.3822,-.3516,-1.2031;-2.7788,-.3803,1.6448;-4.5917,.5677,-.9915;-4.2816,1.5861,-.7322;-5.1944,.6266,-1.9076;-5.2472,.2028,-.196;-2.6576,.1255,-2.4743;-2.3226,1.1618,-2.372;-1.7783,-.4868,-2.6943;-3.3277,.0756,-3.3427;-3.9085,-1.7728,-1.4905;-4.417,-2.2102,-.6269;-4.6284,-1.7489,-2.319;-3.099,-2.4483,-1.7815;-3.505,.9093,2.069;-4.4554,1.05,1.554;-3.7164,.8865,3.1462;-2.8879,1.7926,1.8768;-3.7088,-1.5591,1.9861;-3.9318,-1.571,3.0613;-4.6625,-1.4838,1.4556;-3.2627,-2.5262,1.7393;-1.5254,-.4781,2.5356;-1.0008,-1.4287,2.4108;-.8119,.3215,2.2991;-1.7939,-.3803,3.5955;-1.8419,.6812,-.0417;-.9351,2,-.0345;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.02/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=tbu_naphtoxanthene_h2.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=tbu_naphtoxanthene_h2.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">tbu_naphtoxanthene_h2</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">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 19 20 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 38 38 38 39 39 39 40 40 40 44 44 44 48 48 48 52 52 52 56 56 56 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">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 39 64 21 25 65 22 23 24 26 27 28 30 31 32 33 34 35 36 37 40 44 48 52 56 60 41 42 43 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="69">1.4258 1.3694 1.6359 1.3798 1.0844 1.415 1.0852 1.4018 1.4341 1.4052 1.4273 1.3793 1.4242 1.3896 1.3465 1.398 1.4018 1.3692 1.4178 1.4342 1.4106 1.4512 1.3811 1.0843 1.0839 1.639 1.6538 1.18 1.4683 1.4736 1.0 1.0942 1.0913 1.0901 1.092 1.0945 1.0893 1.0848 1.3653 1.0854 1.4345 1.4335 1.3648 1.0852 1.0853 1.5339 1.539 1.5425 1.5396 1.5398 1.5408 1.0956 1.0982 1.0935 1.0939 1.0939 1.098 1.0934 1.0979 1.0937 1.0902 1.0979 1.0945 1.0981 1.0939 1.0933 1.0929 1.0975 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="127">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">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 1 38 38 39 14 14 14 21 21 25 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 40 40 44 19 19 19 52 52 56 38 38 38 41 41 42 38 38 38 45 45 46 38 38 38 49 49 50 39 39 39 53 53 54 39 39 39 57 57 58 39 39 39 61 61 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">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 19 19 19 20 20 20 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 39 39 39 39 39 39 40 40 40 40 40 40 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">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 39 64 39 64 64 21 25 65 25 65 65 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 40 44 48 44 48 48 52 56 60 56 60 60 41 42 43 42 43 43 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55 57 58 59 58 59 59 61 62 63 62 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="127">113.1813 125.0508 121.3378 123.5896 118.6044 117.8014 120.6406 119.8838 119.3762 116.9361 125.7079 117.267 119.344 120.537 119.3633 125.1519 117.9301 116.7988 117.5325 121.0641 120.039 116.492 117.7167 122.0981 119.6583 120.006 117.5018 122.4504 117.7114 116.5544 125.6713 117.9183 115.3291 126.731 121.1712 119.3035 119.4674 120.5122 120.0721 119.4129 113.0413 111.9908 101.73 124.2993 100.5695 100.6517 113.6969 112.5451 105.9571 111.9073 105.982 106.0285 111.889 108.2951 109.1546 108.7156 109.6961 109.0382 108.7203 110.8754 108.9203 109.5699 108.966 109.7538 118.9154 121.1115 119.9425 119.4704 121.9504 118.4821 117.6628 117.7172 124.3426 121.17 118.8454 119.8827 121.5541 118.6362 119.7668 114.4527 109.7517 109.9288 107.4208 107.9924 107.0036 113.4207 111.9118 109.6008 107.177 106.1144 108.3358 111.5018 110.4738 111.9032 107.633 107.9222 107.2043 111.1444 111.7828 110.6001 107.6303 107.6926 107.8176 112.34 110.1329 111.4727 107.4426 107.8969 107.3399 112.9027 110.1073 111.2012 107.3524 107.7225 107.3174 110.3653 111.4954 112.3785 107.3676 107.1147 107.8858 112.3119 110.9803 110.7065 107.2775 107.7672 107.5926</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="190">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="190">6 6 19 19 2 2 19 19 2 2 2 6 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 12 16 16 16 13 13 17 17 1 1 1 39 39 39 64 64 64 1 1 1 38 38 38 64 64 64 14 14 14 25 25 25 65 65 65 14 14 14 21 21 21 65 65 65 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 19 19 19 44 44 44 48 48 48 19 19 19 40 40 40 48 48 48 19 19 19 40 40 40 44 44 44 19 19 19 56 56 56 60 60 60 19 19 19 52 52 52 60 60 60 19 19 19 52 52 52 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="190">1 1 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 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 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 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="190">2 2 2 2 6 6 6 6 19 19 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 20 20 16 16 16 16 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 48 48 48 48 48 48 48 48 48 52 52 52 52 52 52 52 52 52 56 56 56 56 56 56 56 56 56 60 60 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="190">3 7 3 7 5 10 5 10 38 39 64 38 39 64 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 65 21 25 65 14 18 14 18 40 44 48 40 44 48 40 44 48 52 56 60 52 56 60 52 56 60 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 49 50 51 49 50 51 49 50 51 53 54 55 53 54 55 53 54 55 57 58 59 57 58 59 57 58 59 61 62 63 61 62 63 61 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="190">4.3598 -176.4397 -168.1635 11.037 -12.0145 172.0936 160.821 -15.0709 -84.9652 61.3584 168.0634 103.0854 -110.591 -3.886 4.0956 -179.5519 -175.1109 1.2416 -5.462 170.9985 178.1671 -5.3724 -1.4924 168.4872 -178.2593 -8.2797 -170.3185 7.2921 6.1315 -176.2579 11.0459 -173.0203 -159.0525 16.8813 -163.5317 3.1363 6.446 173.114 137.128 -39.1095 -8.3342 163.3048 -175.1448 -3.5058 -169.859 4.3572 -3.5216 170.6946 38.1676 -139.5397 -13.8574 163.7327 174.2919 -8.1181 -169.4415 7.8418 2.0399 179.3232 -174.0273 7.5509 8.3255 -170.0963 3.3933 -179.3886 -173.6151 3.603 176.7309 -5.2816 -6.2299 171.7576 -2.6499 177.9737 175.5702 -3.8062 139.7877 -91.6487 23.7963 -38.4723 90.0913 -154.4637 -3.1402 176.2402 179.6462 -0.9734 -179.329 -58.4834 58.9482 39.1618 160.0074 -82.561 -71.625 49.2207 166.6523 154.3361 -84.2553 35.955 -63.8105 57.5981 177.8084 46.9356 168.3442 -71.4455 69.4114 -170.7838 -52.1936 -59.4771 60.3276 178.9178 -174.6118 -54.807 63.7832 171.1837 -68.3021 52.5689 -59.3245 61.1896 -177.9393 55.7817 176.2959 -62.8331 -177.9646 -1.6024 0.0024 176.3647 6.0875 -167.7098 -177.5156 8.6871 -6.5935 177.0815 167.2007 -9.1243 1.3245 -176.2596 177.6119 0.0278 54.3475 173.9918 -66.6411 -67.7781 51.8663 171.2334 177.1247 -63.231 56.1361 -65.1688 55.1138 175.2616 59.835 -179.8825 -59.7346 175.5881 -64.1294 56.0185 59.1834 178.907 -62.0598 -66.3163 53.4073 172.4405 178.3122 -61.9642 57.069 63.8706 -176.1657 -57.3494 -60.1554 59.8083 178.6246 -175.7528 -55.7891 63.0273 175.9009 -64.8642 56.4083 -59.1557 60.0793 -178.6482 54.9547 174.1897 -64.5378 -64.7317 55.3474 174.7545 172.4439 -67.477 51.9301 57.635 177.7141 -62.8787</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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 18 out of a maximum of 300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="189">0.00152 0.00231 0.00238 0.00244 0.00260 0.00277 0.00323 0.00387 0.00731 0.00778 0.00948 0.01240 0.01360 0.01442 0.01556 0.01777 0.01801 0.01821 0.01841 0.01866 0.01901 0.01925 0.01961 0.01994 0.02012 0.02051 0.02066 0.02071 0.02084 0.02107 0.02145 0.02181 0.02225 0.02233 0.02249 0.02291 0.02376 0.02969 0.03726 0.03871 0.04214 0.04559 0.04937 0.05189 0.05220 0.05281 0.05289 0.05311 0.05332 0.05361 0.05394 0.05403 0.05441 0.05449 0.05492 0.05517 0.05744 0.05908 0.06028 0.06158 0.06205 0.06245 0.06279 0.06348 0.06697 0.07488 0.14083 0.14474 0.15220 0.15454 0.15764 0.15856 0.15907 0.15981 0.15992 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16021 0.16028 0.16040 0.16058 0.16081 0.16119 0.16142 0.16308 0.16358 0.16442 0.17862 0.18227 0.19029 0.20440 0.21153 0.22095 0.22201 0.22418 0.22626 0.22638 0.22901 0.24110 0.24313 0.24481 0.24612 0.24854 0.24975 0.25063 0.25412 0.26683 0.28131 0.28412 0.28552 0.28598 0.28835 0.29352 0.29747 0.32065 0.32557 0.33679 0.33820 0.33899 0.33905 0.33910 0.33933 0.33969 0.33981 0.34193 0.34283 0.34333 0.34362 0.34382 0.34445 0.34502 0.34518 0.34569 0.34645 0.34673 0.34744 0.34768 0.34860 0.34885 0.34951 0.35244 0.35346 0.35365 0.35375 0.35385 0.35421 0.35476 0.35560 0.35806 0.36072 0.37025 0.37198 0.37730 0.38979 0.39185 0.39932 0.40233 0.40418 0.41073 0.41404 0.41770 0.42820 0.43592 0.44154 0.44202 0.45018 0.46081 0.47965 0.48153 0.48534 0.50447 0.50654 0.51694 0.54797 0.64177</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.90844606e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="386">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="386">2.68609 2.59957 3.12425 2.60726 2.04866 2.66271 2.05127 2.65924 2.71066 2.65905 2.69415 2.63106 2.68154 2.63129 2.51569 2.64575 2.65572 2.59592 2.68397 2.70128 2.65218 2.78030 2.60152 2.04760 2.04912 3.16668 3.16936 2.36100 2.82053 2.81872 1.96139 2.05738 2.05775 2.05583 2.05780 2.05737 2.05583 2.04938 2.58196 2.05123 2.70092 2.70708 2.57353 2.05027 2.05096 2.90143 2.90954 2.90791 2.91118 2.90704 2.91008 2.07145 2.07995 2.06645 2.07384 2.06950 2.07897 2.06604 2.07913 2.06831 2.06374 2.07988 2.07068 2.07962 2.06747 2.06759 2.06741 2.07288 2.07914 1.96772 2.18323 2.13185 2.17228 2.05595 2.05495 2.10330 2.09757 2.08230 2.04754 2.17900 2.05663 2.07778 2.08980 2.11555 2.19771 2.03494 2.05051 2.06796 2.12378 2.09137 2.13066 2.05569 2.13712 2.09035 2.14543 2.03166 2.10609 2.06893 2.03613 2.17813 2.10385 1.99844 2.18090 2.11165 2.08332 2.08821 2.08548 2.10450 2.09320 1.88568 1.95083 1.87727 2.09852 1.82837 1.80636 1.96913 1.97021 1.82101 1.96347 1.85794 1.86946 1.90086 1.89519 1.88818 1.92888 1.92592 1.92391 1.89507 1.90194 1.88932 1.92583 1.92448 1.92639 2.07537 2.11165 2.09616 2.08368 2.13420 2.06530 2.05586 2.05863 2.16867 2.10939 2.07536 2.09842 2.12806 2.06358 2.09154 1.96162 1.89843 1.99498 1.85773 1.88035 1.86344 1.92848 2.02841 1.90705 1.86620 1.84628 1.87821 1.94119 1.93669 1.95497 1.88010 1.87770 1.86963 1.92967 1.95298 1.94429 1.88198 1.87488 1.87683 1.95516 1.93657 1.94587 1.87440 1.87732 1.87056 1.96388 1.93621 1.93151 1.87324 1.87585 1.87965 1.93479 1.95019 1.96352 1.87003 1.86646 1.87400 1.95876 1.93387 1.94056 1.87123 1.87575 1.88010 0.00734 -3.13161 3.11972 -0.01922 -0.00063 3.13428 -3.11400 0.02091 -1.40562 0.94113 2.91257 1.70415 -2.23228 -0.26084 -0.00758 3.13909 3.13137 -0.00515 0.00066 -3.13555 3.13722 0.00101 0.00549 -3.12475 -3.14110 0.01185 3.12963 -0.01029 -0.00656 3.13671 -0.00568 -3.14054 3.12438 -0.01048 3.12136 -0.00792 -0.00862 -3.13790 -3.10153 0.03396 0.00602 -3.12733 3.13554 0.00218 3.13366 -0.00176 0.00454 -3.13087 -0.03833 3.10489 0.01711 -3.12617 -3.13249 0.00741 3.13198 -0.00736 -0.00122 -3.14055 3.13174 -0.01021 -0.00826 3.13296 -0.00417 3.14069 3.13497 -0.00336 -3.13851 0.00587 0.00549 -3.13331 0.00281 -3.14036 -3.13838 0.00164 1.97420 -2.05886 -0.03523 -1.16778 1.08234 3.10598 0.00343 -3.13660 -3.14144 0.00172 3.10711 -1.12354 0.95684 0.83998 2.89252 -1.31028 -1.17852 0.87402 2.95440 2.68153 -1.47166 0.65708 -1.36361 0.76639 2.89513 0.66626 2.79626 -1.35819 1.13790 -3.04387 -0.95582 -1.11571 0.98571 3.07377 3.12500 -1.05677 1.03128 3.01772 -1.16718 0.92840 -1.01243 1.08587 -3.10175 1.02319 3.12148 -1.06613 3.13882 0.00072 0.00005 -3.13805 -0.00605 3.12894 3.13900 -0.00920 0.00727 -3.13859 -3.12771 0.00962 -0.00312 3.13677 -3.14039 -0.00050 0.91373 3.00636 -1.18824 -1.16280 0.92983 3.01841 3.12695 -1.06361 1.02498 -1.07016 1.02796 3.12960 1.04725 -3.13782 -1.03618 3.05218 -1.13289 0.96875 1.02440 3.11909 -1.08048 -1.16916 0.92552 3.00913 3.12440 -1.06410 1.01951 1.11028 -3.07402 -0.98865 -1.11248 0.98640 3.07177 -3.11090 -1.01202 1.07335 3.09907 -1.09950 1.01007 -1.02160 1.06302 -3.11059 0.95517 3.03979 -1.13382 -1.20129 0.88992 2.98025 3.00565 -1.18632 0.90401 1.01552 3.10673 -1.08612</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">0.000027 0.000004 0.001441 0.000248</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">-2.429309e-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="69">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">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 19 20 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 38 38 38 39 39 39 40 40 40 44 44 44 48 48 48 52 52 52 56 56 56 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">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 39 64 21 25 65 22 23 24 26 27 28 30 31 32 33 34 35 36 37 40 44 48 52 56 60 41 42 43 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="69">1.4214 1.3756 1.6533 1.3797 1.0841 1.409 1.0855 1.4072 1.4344 1.4071 1.4257 1.3923 1.419 1.3924 1.3313 1.4001 1.4053 1.3737 1.4203 1.4295 1.4035 1.4713 1.3767 1.0835 1.0843 1.6757 1.6772 1.2494 1.4926 1.4916 1.0379 1.0887 1.0889 1.0879 1.0889 1.0887 1.0879 1.0845 1.3663 1.0855 1.4293 1.4325 1.3619 1.085 1.0853 1.5354 1.5397 1.5388 1.5405 1.5383 1.54 1.0962 1.1007 1.0935 1.0974 1.0951 1.1001 1.0933 1.1002 1.0945 1.0921 1.1006 1.0958 1.1005 1.0941 1.0941 1.094 1.0969 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">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 1 38 38 39 14 14 14 21 21 25 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 40 40 44 19 19 19 52 52 56 38 38 38 41 41 42 38 38 38 45 45 46 38 38 38 49 49 50 39 39 39 53 53 54 39 39 39 57 57 58 39 39 39 61 61 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">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 19 19 19 20 20 20 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 39 39 39 39 39 39 40 40 40 40 40 40 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">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 39 64 39 64 64 21 25 65 25 65 65 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 40 44 48 44 48 48 52 56 60 56 60 60 41 42 43 42 43 43 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55 57 58 59 58 59 59 61 62 63 62 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="127">112.7414 125.0901 122.1467 124.4628 117.7972 117.7399 120.51 120.1838 119.3056 117.3156 124.8472 117.8365 119.0471 119.7365 121.2131 125.921 116.5939 117.4841 118.4847 121.684 119.8275 122.078 117.7834 122.4476 119.7673 122.923 116.4056 120.6713 118.5415 116.6611 124.7973 120.5395 114.5039 124.9566 120.9886 119.3652 119.6459 119.49 120.5797 119.9303 108.0445 111.7724 107.5584 120.2375 104.7562 103.4961 112.8247 112.8853 104.3344 112.4977 106.452 107.1122 108.9134 108.5862 108.186 110.5168 110.3456 110.2307 108.5798 108.973 108.2507 110.3419 110.2655 110.3727 118.9097 120.989 120.1011 119.3858 122.2811 118.3328 117.7918 117.9512 124.256 120.8588 118.9099 120.2309 121.9292 118.2349 119.8359 112.3936 108.7671 114.307 106.4411 107.7354 106.7672 110.4923 116.2198 109.267 106.9253 105.7835 107.6133 111.2201 110.9638 112.0117 107.7238 107.5847 107.1219 110.5599 111.8966 111.4001 107.8294 107.4235 107.5357 112.0236 110.959 111.4904 107.3938 107.5621 107.1732 112.5219 110.9365 110.6649 107.3292 107.4788 107.6977 110.8566 111.7386 112.5014 107.1446 106.9391 107.372 112.2301 110.8021 111.1849 107.2136 107.4718 107.7218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="189">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="189">6 6 19 19 2 2 19 19 2 2 2 6 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 12 16 16 16 13 13 17 17 1 1 1 39 39 39 64 64 64 1 1 1 38 38 38 64 64 64 14 14 14 25 25 25 65 65 65 14 14 14 21 21 21 65 65 65 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 19 19 19 44 44 44 48 48 48 19 19 19 40 40 40 48 48 48 19 19 19 40 40 40 44 44 44 19 19 19 56 56 56 60 60 60 19 19 19 52 52 52 60 60 60 19 19 19 52 52 52 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="189">1 1 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 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 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 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="189">2 2 2 2 6 6 6 6 19 19 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 20 20 16 16 16 16 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 48 48 48 48 48 48 48 48 48 52 52 52 52 52 52 52 52 52 56 56 56 56 56 56 56 56 56 60 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="189">3 7 3 7 5 10 5 10 38 39 64 38 39 64 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 65 21 25 65 14 18 14 18 40 44 48 40 44 48 40 44 48 52 56 60 52 56 60 52 56 60 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 49 50 51 49 50 51 49 50 51 53 54 55 53 54 55 53 54 55 57 58 59 57 58 59 57 58 59 61 62 63 61 62 63 61 62</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="189">0.4246 -179.4244 178.7515 -1.0974 -0.0388 179.5816 -178.422 1.1984 -80.5354 53.927 166.8795 97.6423 -127.8954 -14.9429 -0.4377 179.8559 179.4113 -0.2951 0.0384 -179.6529 179.7473 0.0561 0.315 -179.0291 -179.9715 0.6844 179.3108 -0.5919 -0.379 179.7183 -0.3252 -179.9425 179.0089 -0.6084 178.8304 -0.4573 -0.4992 -179.7869 -177.6841 1.9694 0.3492 -179.1769 179.6505 0.1244 179.5408 -0.1013 0.2625 -179.3796 -2.2217 177.8761 0.9917 -179.1102 -179.4691 0.4291 179.4469 -0.4226 -0.0701 -179.9395 179.4239 -0.5873 -0.4807 179.5081 -0.2399 179.9489 179.618 -0.1931 -179.8238 0.3374 0.3159 -179.5229 0.1666 -179.9291 -179.8209 0.0833 113.0894 -117.9872 -2.0419 -66.9224 62.001 177.9463 0.1949 -179.71 -179.9945 0.1006 178.0275 -64.3717 54.8237 48.1284 165.7293 -75.0754 -67.5217 50.0792 169.2745 153.6326 -84.3282 37.6406 -78.1321 43.9071 165.8759 38.169 160.2082 -77.8229 65.2248 -174.3715 -54.7361 -63.8986 56.5051 176.1405 179.0762 -60.5201 59.1153 172.937 -66.8397 53.2263 -57.9711 62.2522 -177.6818 58.6605 178.8838 -61.0502 179.8408 0.0418 0.0039 -179.795 -0.3489 179.2685 179.8502 -0.5324 0.4196 -179.8249 -179.1972 0.5583 -0.18 179.7213 -179.9322 -0.031 52.3408 172.2407 -68.0926 -66.6316 53.2683 172.9349 179.1529 -60.9472 58.7194 -61.3208 58.8906 179.3074 59.9969 -179.7917 -59.3749 174.8708 -64.9178 55.499 58.689 178.7061 -61.9129 -66.9964 53.0207 172.4017 179.0054 -60.9775 58.4035 63.6087 -176.1333 -56.6501 -63.746 56.5121 175.9952 -178.2463 -57.9883 61.4948 177.5644 -62.9951 57.8749 -58.5338 60.9067 -178.2234 54.7267 174.1672 -64.9629 -68.8343 50.9846 170.7509 172.2065 -67.9746 51.7917 58.1806 177.9995</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="189">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module 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 cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">60</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">61</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">62</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">63</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">64</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">65</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">65</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">65</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">65</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                           </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="-1.045723"
                                 y3="-1.365536"
                                 z3="-0.216078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.02296"
                                 y3="-2.771713"
                                 z3="0.018339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.130565"
                                 y3="-3.528694"
                                 z3="0.008247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.394646"
                                 y3="-2.914713"
                                 z3="-0.157453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.402056"
                                 y3="-1.538767"
                                 z3="-0.425448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.18089"
                                 y3="-0.854208"
                                 z3="-0.5465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.958405"
                                 y3="-3.278129"
                                 z3="0.22901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.077358"
                                 y3="-4.597736"
                                 z3="0.187367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.618469"
                                 y3="-0.794648"
                                 z3="-0.364612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.243435"
                                 y3="0.46145"
                                 z3="-0.955727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.51926"
                                 y3="0.62414"
                                 z3="-0.289242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.25563"
                                 y3="1.197497"
                                 z3="-0.459007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.596203"
                                 y3="1.425769"
                                 z3="0.114079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.97886"
                                 y3="2.487315"
                                 z3="-0.092406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.337041"
                                 y3="2.794702"
                                 z3="0.376759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.055823"
                                 y3="3.305832"
                                 z3="0.307495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.153284"
                                 y3="3.44056"
                                 z3="0.680709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.880992"
                                 y3="4.342017"
                                 z3="0.573318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="-2.330208"
                                 y3="-0.388845"
                                 z3="0.05311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-0.424587"
                                 y3="2.854931"
                                 z3="-0.126627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.841396"
                                 y3="3.698169"
                                 z3="1.000841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.408649"
                                 y3="4.701369"
                                 z3="0.941754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.929081"
                                 y3="3.784256"
                                 z3="0.980481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.539776"
                                 y3="3.222331"
                                 z3="1.934025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.826308"
                                 y3="3.431098"
                                 z3="-1.422097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.912945"
                                 y3="3.537745"
                                 z3="-1.43636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.359883"
                                 y3="4.409323"
                                 z3="-1.575315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.526777"
                                 y3="2.751528"
                                 z3="-2.219013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.858639"
                                 y3="0.766358"
                                 z3="0.282153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.729574"
                                 y3="1.358977"
                                 z3="0.541169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.968044"
                                 y3="-0.589207"
                                 z3="0.161663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.929982"
                                 y3="-1.064097"
                                 z3="0.326922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.830493"
                                 y3="-1.422045"
                                 z3="-0.103406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.831119"
                                 y3="-2.851181"
                                 z3="0.007743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.665613"
                                 y3="-3.561198"
                                 z3="-0.004864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.774796"
                                 y3="-3.363755"
                                 z3="0.16371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.688021"
                                 y3="-4.636282"
                                 z3="0.141772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-3.382184"
                                 y3="-0.351629"
                                 z3="-1.203146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-2.778806"
                                 y3="-0.380261"
                                 z3="1.644839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-4.591695"
                                 y3="0.567734"
                                 z3="-0.991473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.281563"
                                 y3="1.586093"
                                 z3="-0.732226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                        <formula concise="C28H34BNO"/>
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                           <scalar units="unit:dalton">377.11669999999975</scalar>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C28H34BNO/c1-27(2,3)29(28(4,5)6)20-15-13-18-11-9-17-10-12-19-14-16-21(30(7)8)26-24(19)22(17)23(18)25(20)31-26/h9-16,29-30H,1-8H3">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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">61  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">62  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">63  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">64  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">65  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.9022 10.1669 0.5895</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.3026</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-197.4822 -146.5533 -202.1944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6758 3.8382 -1.0846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.4056 35.5233 -20.1178 -7.6758 3.8382 -1.0846</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">208.6454 150.4400 -12.6393 23.7822 21.1020 23.6638 12.5012 36.3229 11.8917 7.5215</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9091.7511 -4318.2149 -1888.5811 -72.4351 111.1801 -134.6571 -18.6011 7.5493 -13.8709 -2288.8556 -2026.8540 -1176.4126 5.6736 47.7620 -19.8359</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>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.074581"
                                 y3="-1.284485"
                                 z3="0.378723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.020785"
                                 y3="-2.702257"
                                 z3="0.465258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.139367"
                                 y3="-3.445431"
                                 z3="0.392363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.384768"
                                 y3="-2.8116"
                                 z3="0.211712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.386527"
                                 y3="-1.407928"
                                 z3="0.111966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.165211"
                                 y3="-0.715037"
                                 z3="0.202715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.955049"
                                 y3="-3.236651"
                                 z3="0.59505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.100084"
                                 y3="-4.527485"
                                 z3="0.469178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.615664"
                                 y3="-0.715039"
                                 z3="-0.092255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.204542"
                                 y3="0.672818"
                                 z3="0.098535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.583628"
                                 y3="0.698371"
                                 z3="-0.214152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.339635"
                                 y3="1.333617"
                                 z3="-0.118615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.742326"
                                 y3="1.462694"
                                 z3="-0.433765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.237696"
                                 y3="2.697601"
                                 z3="-0.246124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.612893"
                                 y3="2.871888"
                                 z3="-0.554752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.381553"
                                 y3="3.480894"
                                 z3="-0.464754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.497676"
                                 y3="3.474198"
                                 z3="-0.723414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.301979"
                                 y3="4.557717"
                                 z3="-0.564358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="-2.457809"
                                 y3="-0.38069"
                                 z3="0.434786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-0.133065"
                                 y3="3.220185"
                                 z3="-0.134201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.336483"
                                 y3="4.055309"
                                 z3="1.086005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.278382"
                                 y3="4.95035"
                                 z3="1.007591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.39037"
                                 y3="4.320942"
                                 z3="1.153047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.040698"
                                 y3="3.467949"
                                 z3="1.95263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.596934"
                                 y3="3.902631"
                                 z3="-1.376746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.651844"
                                 y3="4.148295"
                                 z3="-1.264503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.010884"
                                 y3="4.808426"
                                 z3="-1.522948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.455643"
                                 y3="3.221061"
                                 z3="-2.212822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.976197"
                                 y3="0.746304"
                                 z3="-0.521575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.893507"
                                 y3="1.30046"
                                 z3="-0.687619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.009583"
                                 y3="-0.614429"
                                 z3="-0.402919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.960711"
                                 y3="-1.132303"
                                 z3="-0.476367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.829175"
                                 y3="-1.391102"
                                 z3="-0.187885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.813283"
                                 y3="-2.818874"
                                 z3="-0.072418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.644239"
                                 y3="-3.49145"
                                 z3="0.116304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.750433"
                                 y3="-3.361158"
                                 z3="-0.141731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.650917"
                                 y3="-4.573745"
                                 z3="0.19704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-3.162856"
                                 y3="-0.415977"
                                 z3="-1.084967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-3.371709"
                                 y3="-0.725966"
                                 z3="1.798057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-4.488344"
                                 y3="0.357415"
                                 z3="-1.132949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.368565"
                                 y3="1.374593"
                                 z3="-0.742337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.860818"
                                 y3="0.436747"
                                 z3="-2.165623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.270002"
                                 y3="-0.132153"
                                 z3="-0.545492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-2.218467"
                                 y3="0.275401"
                                 z3="-2.085318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.060939"
                                 y3="1.324581"
                                 z3="-1.804663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.238468"
                                 y3="-0.211746"
                                 z3="-2.125425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.635343"
                                 y3="0.265752"
                                 z3="-3.103374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="-3.426051"
                                 y3="-1.831359"
                                 z3="-1.628409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.07923"
                                 y3="-2.408896"
                                 z3="-0.968769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.909276"
                                 y3="-1.790188"
                                 z3="-2.615982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.495229"
                                 y3="-2.394723"
                                 z3="-1.747322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="-4.237538"
                                 y3="0.486987"
                                 z3="2.188327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.973702"
                                 y3="0.739299"
                                 z3="1.422138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.788544"
                                 y3="0.293035"
                                 z3="3.121148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.612572"
                                 y3="1.372655"
                                 z3="2.348609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a56"
                                 x3="-4.316291"
                                 y3="-1.935737"
                                 z3="1.6946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.838429"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.083508"
                                 y3="-1.786493"
                                 z3="0.92904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-3.786268"
                                 y3="-2.8611"
                                 z3="1.449888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-2.430579"
                                 y3="-0.970384"
                                 z3="2.992207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-1.857808"
                                 y3="-1.896309"
                                 z3="2.885036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-1.70783"
                                 y3="-0.151366"
                                 z3="3.092604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-2.993715"
                                 y3="-1.037559"
                                 z3="3.935014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-2.122728"
                                 y3="0.811227"
                                 z3="0.602557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-0.721585"
                                 y3="2.373913"
                                 z3="-0.012678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" 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 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a64" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a65" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a38 a48" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a39 a60" order="S"/>
                           <bond atomRefs2="a39 a56" order="S"/>
                           <bond atomRefs2="a39 a52" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                        </bondArray>
                        <formula concise="C28H34BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.11669999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C28H34BNO/c1-27(2,3)29(28(4,5)6)20-15-13-18-11-9-17-10-12-19-14-16-21(30(7)8)26-24(19)22(17)23(18)25(20)31-26/h9-16,29-30H,1-8H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,48,52,56,60,21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,38,39,19,20,10/E:(1,2,3,4,5,6)(7,8)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.4,30.4/rA:65nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHC3HC3HC3C3C3HHCCCHHHCHHHCHHHCHHHCHHHCHHHHH/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;s19;s38;s40;s40;s40;s38;s44;s44;s44;s38;s48;s48;s48;s39;s52;s52;s52;s39;s56;s56;s56;s39;s60;s60;s60;s19;s20;/rC:-1.0746,-1.2845,.3787;-1.0208,-2.7023,.4653;.1394,-3.4454,.3924;1.3848,-2.8116,.2117;1.3865,-1.4079,.112;.1652,-.715,.2027;-1.955,-3.2367,.595;.1001,-4.5275,.4692;2.6157,-.715,-.0923;.2045,.6728,.0985;2.5836,.6984,-.2142;1.3396,1.3336,-.1186;3.7423,1.4627,-.4338;1.2377,2.6976,-.2461;3.6129,2.8719,-.5548;2.3816,3.4809,-.4648;4.4977,3.4742,-.7234;2.302,4.5577,-.5644;-2.4578,-.3807,.4348;-.1331,3.2202,-.1342;-.3365,4.0553,1.086;.2784,4.9504,1.0076;-1.3904,4.3209,1.153;-.0407,3.4679,1.9526;-.5969,3.9026,-1.3767;-1.6518,4.1483,-1.2645;-.0109,4.8084,-1.5229;-.4556,3.2211,-2.2128;4.9762,.7463,-.5216;5.8935,1.3005,-.6876;5.0096,-.6144,-.4029;5.9607,-1.1323,-.4764;3.8292,-1.3911,-.1879;3.8133,-2.8189,-.0724;2.6442,-3.4914,.1163;4.7504,-3.3612,-.1417;2.6509,-4.5737,.197;-3.1629,-.416,-1.085;-3.3717,-.726,1.7981;-4.4883,.3574,-1.1329;-4.3686,1.3746,-.7423;-4.8608,.4367,-2.1656;-5.27,-.1322,-.5455;-2.2185,.2754,-2.0853;-2.0609,1.3246,-1.8047;-1.2385,-.2117,-2.1254;-2.6353,.2658,-3.1034;-3.4261,-1.8314,-1.6284;-4.0792,-2.4089,-.9688;-3.9093,-1.7902,-2.616;-2.4952,-2.3947,-1.7473;-4.2375,.487,2.1883;-4.9737,.7393,1.4221;-4.7885,.293,3.1211;-3.6126,1.3727,2.3486;-4.3163,-1.9357,1.6946;-4.8384,-2.1078,2.6479;-5.0835,-1.7865,.929;-3.7863,-2.8611,1.4499;-2.4306,-.9704,2.9922;-1.8578,-1.8963,2.885;-1.7078,-.1514,3.0926;-2.9937,-1.0376,3.935;-2.1227,.8112,.6026;-.7216,2.3739,-.0127;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2110496 0.1288665 0.0940208</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="65">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="65">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 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006534545 -0.011588749 0.001227660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004988475 -0.000625470 -0.001719702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000460286 -0.001310304 0.000480299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301626 -0.001413507 0.000217218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000537706 0.003011482 -0.001180057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002338676 -0.008783419 0.001949709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000276100 0.000436666 -0.000001868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000570846 -0.000415940 0.000140072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323601 -0.000483990 -0.000118134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004033378 0.011639443 0.001405405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002051703 0.000285757 0.001576869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006941131 -0.005368941 -0.002469699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000342370 -0.001967673 -0.000334924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022412806 -0.004995189 0.000558865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002213167 0.001071121 -0.000588474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001894889 0.003384414 0.000575499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000632412 0.000196361 -0.000054645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000665188 0.000099464 -0.000007328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004433753 0.006122044 -0.001779305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020195470 0.035650257 -0.002719240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006199515 0.009994206 0.013971959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000678532 -0.004429152 -0.002860012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001111904 -0.000651736 -0.000734152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000270796 -0.000490677 -0.001341321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006252546 0.006583115 -0.015283493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001038077 -0.000456017 0.000824512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000620652 -0.003442318 0.003832102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185589 -0.000401091 0.001589791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000100560 0.001608507 0.000067199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000125126 0.000021838 -0.000000045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001389958 -0.000700017 -0.000319017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001115 0.000082420 0.000047765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001082612 0.000140281 0.000258991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000922261 -0.000453788 0.000059871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000342598 0.001035730 -0.000070920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034898 0.000106138 -0.000032162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023969 -0.000016957 0.000006393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005847513 -0.015309636 -0.000243592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005992876 -0.012008443 0.000249778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001724244 -0.001631648 -0.000551883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000309050 0.000584108 0.000431899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000930602 0.000369284 -0.000769207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002531 -0.000016499 0.000199998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001873008 -0.001317622 0.001825654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000170627 0.000665502 0.000356072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000284488 -0.000135941 0.000105221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164922 0.000187389 -0.001300280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003703824 0.003238625 -0.004377456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000192853 0.000280359 0.000423664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001633930 -0.002219990 -0.001604914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000461707 0.000003173 0.000091438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001085841 -0.002610540 -0.001076101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055990 0.000134211 -0.000248950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353550 0.000597985 0.001107413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000878910 0.000787278 -0.000819329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000615052 0.002306617 0.005368316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001702747 -0.001570252 0.001789651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002001 0.000158630 -0.000403639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000312565 0.000093984 -0.000343054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002439802 -0.000222542 -0.000760014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000187943 -0.000146233 -0.000021947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000489747 0.000432060 -0.000478543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000288239 -0.000016102 0.001291934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010205331 0.031699506 0.001595397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021426718 -0.037807570 0.000986792</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037807570</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006062311</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1242.19917704</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT530301.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-03-16T20:44:46.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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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">27  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">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">30  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">31  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</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>
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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">38  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  C  1S</scalar>
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               </parameter>
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a44"
                        x3="-2.218467"
                        y3="0.275401"
                        z3="-2.085318">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.060939"
                        y3="1.324581"
                        z3="-1.804663">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.238468"
                        y3="-0.211746"
                        z3="-2.125425">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.635343"
                        y3="0.265752"
                        z3="-3.103374">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a48"
                        x3="-3.426051"
                        y3="-1.831359"
                        z3="-1.628409">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.07923"
                        y3="-2.408896"
                        z3="-0.968769">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.909276"
                        y3="-1.790188"
                        z3="-2.615982">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.495229"
                        y3="-2.394723"
                        z3="-1.747322">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a52"
                        x3="-4.237538"
                        y3="0.486987"
                        z3="2.188327">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.973702"
                        y3="0.739299"
                        z3="1.422138">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.788544"
                        y3="0.293035"
                        z3="3.121148">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.612572"
                        y3="1.372655"
                        z3="2.348609">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a56"
                        x3="-4.316291"
                        y3="-1.935737"
                        z3="1.6946">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.838429"
                        y3="-2.107804"
                        z3="2.647937">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.083508"
                        y3="-1.786493"
                        z3="0.92904">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.786268"
                        y3="-2.8611"
                        z3="1.449888">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a60"
                        x3="-2.430579"
                        y3="-0.970384"
                        z3="2.992207">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a61"
                        x3="-1.857808"
                        y3="-1.896309"
                        z3="2.885036">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a62"
                        x3="-1.70783"
                        y3="-0.151366"
                        z3="3.092604">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a63"
                        x3="-2.993715"
                        y3="-1.037559"
                        z3="3.935014">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a64"
                        x3="-2.122728"
                        y3="0.811227"
                        z3="0.602557">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a65"
                        x3="-0.721585"
                        y3="2.373913"
                        z3="-0.012678">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" 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 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a65" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a56" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
               </bondArray>
               <formula concise="C28H34BNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.11669999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C28H34BNO/c1-27(2,3)29(28(4,5)6)20-15-13-18-11-9-17-10-12-19-14-16-21(30(7)8)26-24(19)22(17)23(18)25(20)31-26/h9-16,29-30H,1-8H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,48,52,56,60,21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,38,39,19,20,10/E:(1,2,3,4,5,6)(7,8)(27,28)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.4,30.4/rA:65nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHC3HC3HC3C3C3HHCCCHHHCHHHCHHHCHHHCHHHCHHHHH/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;s19;s38;s40;s40;s40;s38;s44;s44;s44;s38;s48;s48;s48;s39;s52;s52;s52;s39;s56;s56;s56;s39;s60;s60;s60;s19;s20;/rC:-1.0746,-1.2845,.3787;-1.0208,-2.7023,.4653;.1394,-3.4454,.3924;1.3848,-2.8116,.2117;1.3865,-1.4079,.112;.1652,-.715,.2027;-1.955,-3.2367,.595;.1001,-4.5275,.4692;2.6157,-.715,-.0923;.2045,.6728,.0985;2.5836,.6984,-.2142;1.3396,1.3336,-.1186;3.7423,1.4627,-.4338;1.2377,2.6976,-.2461;3.6129,2.8719,-.5548;2.3816,3.4809,-.4648;4.4977,3.4742,-.7234;2.302,4.5577,-.5644;-2.4578,-.3807,.4348;-.1331,3.2202,-.1342;-.3365,4.0553,1.086;.2784,4.9504,1.0076;-1.3904,4.3209,1.153;-.0407,3.4679,1.9526;-.5969,3.9026,-1.3767;-1.6518,4.1483,-1.2645;-.0109,4.8084,-1.5229;-.4556,3.2211,-2.2128;4.9762,.7463,-.5216;5.8935,1.3005,-.6876;5.0096,-.6144,-.4029;5.9607,-1.1323,-.4764;3.8292,-1.3911,-.1879;3.8133,-2.8189,-.0724;2.6442,-3.4914,.1163;4.7504,-3.3612,-.1417;2.6509,-4.5737,.197;-3.1629,-.416,-1.085;-3.3717,-.726,1.7981;-4.4883,.3574,-1.1329;-4.3686,1.3746,-.7423;-4.8608,.4367,-2.1656;-5.27,-.1322,-.5455;-2.2185,.2754,-2.0853;-2.0609,1.3246,-1.8047;-1.2385,-.2117,-2.1254;-2.6353,.2658,-3.1034;-3.4261,-1.8314,-1.6284;-4.0792,-2.4089,-.9688;-3.9093,-1.7902,-2.616;-2.4952,-2.3947,-1.7473;-4.2375,.487,2.1883;-4.9737,.7393,1.4221;-4.7885,.293,3.1211;-3.6126,1.3727,2.3486;-4.3163,-1.9357,1.6946;-4.8384,-2.1078,2.6479;-5.0835,-1.7865,.929;-3.7863,-2.8611,1.4499;-2.4306,-.9704,2.9922;-1.8578,-1.8963,2.885;-1.7078,-.1514,3.0926;-2.9937,-1.0376,3.935;-2.1227,.8112,.6026;-.7216,2.3739,-.0127;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">tbu_naphtoxanthene_h2</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">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 19 20 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 38 38 38 39 39 39 40 40 40 44 44 44 48 48 48 52 52 52 56 56 56 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">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 39 64 21 25 65 22 23 24 26 27 28 30 31 32 33 34 35 36 37 40 44 48 52 56 60 41 42 43 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="69">1.4214 1.3756 1.6533 1.3797 1.0841 1.409 1.0855 1.4072 1.4344 1.4071 1.4257 1.3923 1.419 1.3924 1.3313 1.4001 1.4053 1.3737 1.4203 1.4295 1.4035 1.4713 1.3767 1.0835 1.0843 1.6757 1.6772 1.2494 1.4926 1.4916 1.0379 1.0887 1.0889 1.0879 1.0889 1.0887 1.0879 1.0845 1.3663 1.0855 1.4293 1.4325 1.3619 1.085 1.0853 1.5354 1.5397 1.5388 1.5405 1.5383 1.54 1.0962 1.1007 1.0935 1.0974 1.0951 1.1001 1.0933 1.1002 1.0945 1.0921 1.1006 1.0958 1.1005 1.0941 1.0941 1.094 1.0969 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="127">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">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 1 38 38 39 14 14 14 21 21 25 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 40 40 44 19 19 19 52 52 56 38 38 38 41 41 42 38 38 38 45 45 46 38 38 38 49 49 50 39 39 39 53 53 54 39 39 39 57 57 58 39 39 39 61 61 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">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 19 19 19 20 20 20 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 39 39 39 39 39 39 40 40 40 40 40 40 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">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 39 64 39 64 64 21 25 65 25 65 65 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 40 44 48 44 48 48 52 56 60 56 60 60 41 42 43 42 43 43 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55 57 58 59 58 59 59 61 62 63 62 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="127">112.7414 125.0901 122.1467 124.4628 117.7972 117.7399 120.51 120.1838 119.3056 117.3156 124.8472 117.8365 119.0471 119.7365 121.2131 125.921 116.5939 117.4841 118.4847 121.684 119.8275 122.078 117.7834 122.4476 119.7673 122.923 116.4056 120.6713 118.5415 116.6611 124.7973 120.5395 114.5039 124.9566 120.9886 119.3652 119.6459 119.49 120.5797 119.9303 108.0445 111.7724 107.5584 120.2375 104.7562 103.4961 112.8247 112.8853 104.3344 112.4977 106.452 107.1122 108.9134 108.5862 108.186 110.5168 110.3456 110.2307 108.5798 108.973 108.2507 110.3419 110.2655 110.3727 118.9097 120.989 120.1011 119.3858 122.2811 118.3328 117.7918 117.9512 124.256 120.8588 118.9099 120.2309 121.9292 118.2349 119.8359 112.3936 108.7671 114.307 106.4411 107.7354 106.7672 110.4923 116.2198 109.267 106.9253 105.7835 107.6133 111.2201 110.9638 112.0117 107.7238 107.5847 107.1219 110.5599 111.8966 111.4001 107.8294 107.4235 107.5357 112.0236 110.959 111.4904 107.3938 107.5621 107.1732 112.5219 110.9365 110.6649 107.3292 107.4788 107.6977 110.8566 111.7386 112.5014 107.1446 106.9391 107.372 112.2301 110.8021 111.1849 107.2136 107.4718 107.7218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="190">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="190">6 6 19 19 2 2 19 19 2 2 2 6 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 12 16 16 16 13 13 17 17 1 1 1 39 39 39 64 64 64 1 1 1 38 38 38 64 64 64 14 14 14 25 25 25 65 65 65 14 14 14 21 21 21 65 65 65 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 19 19 19 44 44 44 48 48 48 19 19 19 40 40 40 48 48 48 19 19 19 40 40 40 44 44 44 19 19 19 56 56 56 60 60 60 19 19 19 52 52 52 60 60 60 19 19 19 52 52 52 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="190">1 1 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 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 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 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="190">2 2 2 2 6 6 6 6 19 19 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 20 20 16 16 16 16 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 48 48 48 48 48 48 48 48 48 52 52 52 52 52 52 52 52 52 56 56 56 56 56 56 56 56 56 60 60 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="190">3 7 3 7 5 10 5 10 38 39 64 38 39 64 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 65 21 25 65 14 18 14 18 40 44 48 40 44 48 40 44 48 52 56 60 52 56 60 52 56 60 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 49 50 51 49 50 51 49 50 51 53 54 55 53 54 55 53 54 55 57 58 59 57 58 59 57 58 59 61 62 63 61 62 63 61 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="190">0.4246 -179.4244 178.7515 -1.0974 -0.0388 179.5816 -178.422 1.1984 -80.5354 53.927 166.8795 97.6423 -127.8954 -14.9429 -0.4377 179.8559 179.4113 -0.2951 0.0384 -179.6529 179.7473 0.0561 0.315 -179.0291 -179.9715 0.6844 179.3108 -0.5919 -0.379 179.7183 -0.3252 -179.9425 179.0089 -0.6084 178.8304 -0.4573 -0.4992 -179.7869 -177.6841 1.9694 0.3492 -179.1769 179.6505 0.1244 179.5408 -0.1013 0.2625 -179.3796 -2.2217 177.8761 0.9917 -179.1102 -179.4691 0.4291 179.4469 -0.4226 -0.0701 -179.9395 179.4239 -0.5873 -0.4807 179.5081 -0.2399 179.9489 179.618 -0.1931 -179.8238 0.3374 0.3159 -179.5229 0.1666 -179.9291 -179.8209 0.0833 113.0894 -117.9872 -2.0419 -66.9224 62.001 177.9463 0.1949 -179.71 -179.9945 0.1006 178.0275 -64.3717 54.8237 48.1284 165.7293 -75.0754 -67.5217 50.0792 169.2745 153.6326 -84.3282 37.6406 -78.1321 43.9071 165.8759 38.169 160.2082 -77.8229 65.2248 -174.3715 -54.7361 -63.8986 56.5051 176.1405 179.0762 -60.5201 59.1153 172.937 -66.8397 53.2263 -57.9711 62.2522 -177.6818 58.6605 178.8838 -61.0502 179.8408 0.0418 0.0039 -179.795 -0.3489 179.2685 179.8502 -0.5324 0.4196 -179.8249 -179.1972 0.5583 -0.18 179.7213 -179.9322 -0.031 52.3408 172.2407 -68.0926 -66.6316 53.2683 172.9349 179.1529 -60.9472 58.7194 -61.3208 58.8906 179.3074 59.9969 -179.7917 -59.3749 174.8708 -64.9178 55.499 58.689 178.7061 -61.9129 -66.9964 53.0207 172.4017 179.0054 -60.9775 58.4035 63.6087 -176.1333 -56.6501 -63.746 56.5121 175.9952 -178.2463 -57.9883 61.4948 177.5644 -62.9951 57.8749 -58.5338 60.9067 -178.2234 54.7267 174.1672 -64.9629 -68.8343 50.9846 170.7509 172.2065 -67.9746 51.7917 58.1806 177.9995 -62.2342</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="190">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="189">0.00156 0.00193 0.00221 0.00301 0.00326 0.00346 0.00416 0.00455 0.00547 0.00624 0.00796 0.01017 0.01144 0.01365 0.01437 0.01447 0.01513 0.01596 0.01639 0.01694 0.01791 0.01865 0.01913 0.01969 0.02023 0.02068 0.02217 0.02223 0.02263 0.02442 0.02524 0.02551 0.02582 0.02666 0.02684 0.02748 0.02931 0.03267 0.03334 0.03635 0.03902 0.03988 0.04418 0.04437 0.04472 0.04510 0.04551 0.04590 0.04609 0.04622 0.04657 0.04680 0.04695 0.04704 0.04728 0.04755 0.04800 0.04807 0.04837 0.04992 0.05306 0.05391 0.05563 0.05896 0.05993 0.06400 0.11183 0.11315 0.11381 0.11449 0.11471 0.11507 0.11542 0.11603 0.11685 0.11949 0.12031 0.12112 0.12235 0.12385 0.12425 0.12756 0.13211 0.13248 0.13457 0.13679 0.13880 0.13909 0.14023 0.14154 0.14234 0.14647 0.14746 0.14839 0.15230 0.15346 0.15525 0.16015 0.16401 0.16589 0.16736 0.16794 0.17274 0.17592 0.17737 0.17837 0.18437 0.18690 0.18804 0.19157 0.19345 0.19451 0.19750 0.19818 0.20059 0.20575 0.20787 0.21261 0.22081 0.22850 0.24332 0.24433 0.25882 0.26435 0.26903 0.27116 0.27417 0.27510 0.28386 0.29351 0.29729 0.30228 0.31180 0.31607 0.31839 0.32018 0.32098 0.32104 0.32187 0.32272 0.32294 0.32453 0.32738 0.33093 0.33119 0.33276 0.33387 0.33446 0.33761 0.33887 0.34147 0.34184 0.34232 0.34612 0.34729 0.35044 0.35118 0.35180 0.35254 0.35324 0.35632 0.35673 0.35751 0.35841 0.35912 0.35993 0.36062 0.36165 0.36401 0.36535 0.36713 0.37243 0.37447 0.37810 0.38387 0.38946 0.40293 0.40970 0.43218 0.44114 0.44395 0.45096 0.46077 0.48845 0.50364 0.51314 0.52245 0.56766 0.60601</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.78 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">0.00035937 0.00000015</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:string" dictRef="cc:variable" size="386">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="386">2.68607 2.59960 3.12425 2.60727 2.04866 2.66269 2.05127 2.65924 2.71067 2.65904 2.69417 2.63104 2.68153 2.63129 2.51569 2.64576 2.65572 2.59591 2.68398 2.70127 2.65219 2.78030 2.60151 2.04760 2.04912 3.16673 3.16935 2.36095 2.82051 2.81874 1.96139 2.05737 2.05775 2.05583 2.05780 2.05737 2.05583 2.04938 2.58196 2.05123 2.70091 2.70709 2.57352 2.05027 2.05096 2.90143 2.90952 2.90790 2.91119 2.90704 2.91010 2.07145 2.07995 2.06645 2.07384 2.06950 2.07898 2.06604 2.07913 2.06831 2.06375 2.07988 2.07068 2.07962 2.06747 2.06760 2.06741 2.07288 2.07914 1.96774 2.18322 2.13184 2.17227 2.05596 2.05495 2.10330 2.09757 2.08230 2.04754 2.17899 2.05664 2.07778 2.08980 2.11555 2.19769 2.03496 2.05052 2.06795 2.12379 2.09138 2.13066 2.05569 2.13711 2.09035 2.14544 2.03168 2.10607 2.06894 2.03613 2.17811 2.10387 1.99847 2.18085 2.11164 2.08331 2.08824 2.08547 2.10448 2.09323 1.88565 1.95086 1.87728 2.09849 1.82836 1.80637 1.96914 1.97016 1.82101 1.96352 1.85795 1.86944 1.90091 1.89520 1.88818 1.92886 1.92589 1.92391 1.89508 1.90193 1.88931 1.92586 1.92447 1.92638 2.07537 2.11165 2.09616 2.08368 2.13420 2.06531 2.05587 2.05863 2.16867 2.10939 2.07536 2.09843 2.12807 2.06356 2.09155 1.96160 1.89845 1.99497 1.85772 1.88035 1.86346 1.92849 2.02845 1.90703 1.86618 1.84626 1.87821 1.94118 1.93670 1.95498 1.88009 1.87770 1.86963 1.92967 1.95300 1.94428 1.88197 1.87488 1.87682 1.95516 1.93657 1.94587 1.87441 1.87731 1.87056 1.96389 1.93620 1.93153 1.87322 1.87584 1.87965 1.93479 1.95020 1.96351 1.87005 1.86646 1.87399 1.95877 1.93387 1.94056 1.87123 1.87575 1.88010 0.00736 -3.13160 3.11976 -0.01920 -0.00071 3.13415 -3.11409 0.02078 -1.40565 0.94108 2.91255 1.70414 -2.23232 -0.26085 -0.00754 3.13910 3.13142 -0.00513 0.00061 -3.13563 3.13720 0.00096 0.00548 -3.12483 -3.14108 0.01179 3.12970 -0.01023 -0.00651 3.13674 -0.00561 -3.14042 3.12453 -0.01028 3.12147 -0.00790 -0.00860 -3.13796 -3.10190 0.03355 0.00596 -3.12745 3.13556 0.00215 3.13374 -0.00172 0.00453 -3.13093 -0.03793 3.10526 0.01697 -3.12629 -3.13258 0.00735 3.13203 -0.00730 -0.00121 -3.14055 3.13184 -0.01015 -0.00819 3.13300 -0.00413 3.14073 3.13501 -0.00331 -3.13853 0.00584 0.00547 -3.13334 0.00278 -3.14044 -3.13837 0.00160 1.97452 -2.05850 -0.03492 -1.16749 1.08267 3.10625 0.00340 -3.13658 -3.14147 0.00174 3.10723 -1.12342 0.95699 0.84009 2.89263 -1.31015 -1.17840 0.87414 2.95455 2.68140 -1.47177 0.65697 -1.36376 0.76626 2.89501 0.66610 2.79611 -1.35833 1.13752 -3.04423 -0.95618 -1.11606 0.98537 3.07342 3.12464 -1.05712 1.03093 3.01774 -1.16712 0.92843 -1.01239 1.08594 -3.10170 1.02325 3.12158 -1.06606 3.13884 0.00071 0.00006 -3.13807 -0.00602 3.12902 3.13900 -0.00915 0.00722 -3.13861 -3.12780 0.00955 -0.00311 3.13679 -3.14041 -0.00051 0.91372 3.00634 -1.18825 -1.16283 0.92979 3.01838 3.12690 -1.06366 1.02493 -1.07021 1.02791 3.12955 1.04718 -3.13788 -1.03624 3.05212 -1.13295 0.96870 1.02434 3.11904 -1.08053 -1.16919 0.92551 3.00912 3.12437 -1.06412 1.01949 1.11034 -3.07398 -0.98861 -1.11247 0.98640 3.07177 -3.11086 -1.01200 1.07338 3.09907 -1.09948 1.01008 -1.02157 1.06307 -3.11056 0.95518 3.03981 -1.13381 -1.20134 0.88988 2.98021 3.00560 -1.18636 0.90396 1.01550 3.10672 -1.08614</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">0.000027 0.000004 0.002428 0.000359</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.361578e-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">0.2110496 0.1288665 0.0940208</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">-1242.19917704</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=111111111111111</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   198 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  0 Test12= 8.80D-14 1.00D-09 XBig12= 2.51D+02 5.40D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    30 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  1 Test12= 8.80D-14 1.00D-09 XBig12= 2.34D+01 4.99D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  2 Test12= 8.80D-14 1.00D-09 XBig12= 7.05D-01 1.16D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  3 Test12= 8.80D-14 1.00D-09 XBig12= 8.03D-03 7.75D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  4 Test12= 8.80D-14 1.00D-09 XBig12= 7.79D-05 7.83D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  5 Test12= 8.80D-14 1.00D-09 XBig12= 6.19D-07 6.53D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">194 vectors produced by pass  6 Test12= 8.80D-14 1.00D-09 XBig12= 4.25D-09 3.47D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">74 vectors produced by pass  7 Test12= 8.80D-14 1.00D-09 XBig12= 2.41D-11 2.38D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 8.80D-14 1.00D-09 XBig12= 1.56D-13 1.90D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 8.80D-14 1.00D-09 XBig12= 1.01D-15 1.88D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1444 with   198 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      436.48 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>
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                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  B  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  C  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">29  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">38  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  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">52  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">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  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">57  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">60  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">61  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">62  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">63  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">64  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">65  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="65">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="65">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 C C H H H C H H H C H H H C H H H C H H H C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="65">0.172560 -0.137246 -0.299193 0.060782 0.193437 -0.461198 0.219685 0.221561 0.079001 0.171150 0.128880 0.014736 0.407789 -0.077404 -0.463139 -0.399381 0.213615 0.222574 -0.937496 0.144642 -0.364843 0.243415 0.257600 0.252539 -0.333641 0.257896 0.243963 0.234434 -0.449804 0.199285 -0.249811 0.204355 0.206508 -0.273551 -0.346745 0.194560 0.202857 0.153994 0.100023 -0.549216 0.151447 0.138334 0.143358 -0.454105 0.124900 0.176490 0.161581 -0.463143 0.150246 0.151596 0.173691 -0.468387 0.107808 0.141850 0.144916 -0.351836 0.148778 0.168239 0.118924 -0.549390 0.158856 0.166201 0.148847 -0.250871 0.202495</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="920">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920</array>
                     <array dataType="xsd:string"
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