<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005602</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="7.6710" y3="0.4620" z3="1.0212"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.7796"
                        y3="-0.7256"
                        z3="-0.9031"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.6320"
                        y3="-1.8525"
                        z3="0.0984"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.2113"
                        y3="0.7687"
                        z3="0.0578"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.1077"
                        y3="-1.7239"
                        z3="0.5373"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.8309"
                        y3="-0.6198"
                        z3="-0.2152"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9483"
                        y3="-0.4825"
                        z3="0.0045"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.6798"
                        y3="0.7306"
                        z3="-0.0225"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.5525"
                        y3="-2.5410"
                        z3="-1.2822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9456"
                        y3="-2.7695"
                        z3="1.1388"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.8199"
                        y3="1.7321"
                        z3="-0.9892"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.6211"
                        y3="1.2594"
                        z3="1.4642"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.5401"
                        y3="-0.4226"
                        z3="-0.0968"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9646"
                        y3="1.9475"
                        z3="-0.0880"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.8609"
                        y3="0.7912"
                        z3="-0.1802"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.5737"
                        y3="1.9785"
                        z3="-0.1674"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.5902"
                        y3="0.8122"
                        z3="-0.2762"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.1935"
                        y3="1.9756"
                        z3="-1.0368"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.4093"
                        y3="-0.1337"
                        z3="0.2605"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.8770"
                        y3="-0.1494"
                        z3="0.1861"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.4996"
                        y3="-0.7922"
                        z3="-0.8739"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.6171"
                        y3="0.4780"
                        z3="1.1778"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.8926"
                        y3="-0.8081"
                        z3="-0.9439"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.0102"
                        y3="0.4624"
                        z3="1.1079"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.6480"
                        y3="-0.1807"
                        z3="0.0469"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.1003"
                        y3="-0.1971"
                        z3="-0.0263"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.1690"
                        y3="-1.5274"
                        z3="1.6151"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6339"
                        y3="-2.6740"
                        z3="0.3774"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.8111"
                        y3="-0.8414"
                        z3="-1.2898"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.8910"
                        y3="-0.6236"
                        z3="0.0698"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.0898"
                        y3="-3.4963"
                        z3="-1.2789"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.9792"
                        y3="-1.9186"
                        z3="-2.0763"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.5154"
                        y3="-2.7535"
                        z3="-1.5677"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.9314"
                        y3="-3.0571"
                        z3="0.8428"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.8775"
                        y3="-2.2775"
                        z3="2.1163"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.5092"
                        y3="-3.7007"
                        z3="1.2719"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.5654"
                        y3="2.7791"
                        z3="-0.7942"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.4712"
                        y3="1.4898"
                        z3="-2.0000"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.9147"
                        y3="1.6694"
                        z3="-0.9892"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.1804"
                        y3="0.6458"
                        z3="2.2575"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.2945"
                        y3="2.2909"
                        z3="1.6418"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.7098"
                        y3="1.2381"
                        z3="1.5888"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.9831"
                        y3="-1.3552"
                        z3="-0.1408"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.4887"
                        y3="2.8998"
                        z3="-0.0682"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.0906"
                        y3="2.9506"
                        z3="-0.2038"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.2076"
                        y3="2.8776"
                        z3="-0.4152"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.6215"
                        y3="2.1844"
                        z3="-1.9487"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.2195"
                        y3="1.7972"
                        z3="-1.3708"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.0019"
                        y3="-0.9662"
                        z3="0.8296"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.9223"
                        y3="-1.2849"
                        z3="-1.6520"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.1315"
                        y3="0.9821"
                        z3="2.0095"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.3710"
                        y3="-1.3143"
                        z3="-1.7782"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.5579"
                        y3="0.9635"
                        z3="1.9011"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.6506"
                        y3="0.4495"
                        z3="0.9695"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <formula concise="C 24 H 28 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2555999999998</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=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15,25H,12-13H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,11,12,9,10,21,22,23,24,16,14,6,5,19,13,17,20,25,15,8,7,26,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:54OO1CCCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s3;s4;s4;s7;s8;s13;s14s15;s15;s17;s17;s19;s20;s20;s21;s22;s23s24;s1s2s25;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s18;s18;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23260.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000005602.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</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=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=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">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005602</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">26 54 26 5 7 9 10 6 8 11 12 6 27 28 29 30 8 13 14 31 32 33 34 35 36 37 38 39 40 41 42 15 43 16 44 16 17 45 18 19 46 47 48 20 49 21 22 23 50 24 51 25 52 25 53 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3629 0.981 1.2286 1.5449 1.534 1.5448 1.5474 1.5448 1.5341 1.5475 1.5449 1.5193 1.0973 1.0978 1.0974 1.0977 1.4168 1.4131 1.413 1.096 1.0955 1.0965 1.095 1.0965 1.0966 1.095 1.0964 1.0966 1.0955 1.0964 1.096 1.3934 1.0872 1.3935 1.0872 1.3849 1.4544 1.0861 1.5153 1.3615 1.0955 1.0965 1.0936 1.4697 1.0876 1.3872 1.3874 1.3948 1.087 1.3949 1.087 1.395 1.0868 1.395 1.0864 1.4542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">26 5 5 5 7 7 9 6 6 6 8 8 11 3 3 3 6 6 27 4 4 4 5 5 29 3 3 8 4 4 7 3 3 3 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 4 4 4 40 40 41 7 7 15 8 8 16 13 13 16 14 14 15 15 15 18 17 17 17 46 46 47 17 17 20 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">54 7 9 10 9 10 10 8 11 12 11 12 12 6 27 28 27 28 28 5 29 30 29 30 30 8 13 13 7 14 14 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 15 43 43 16 44 44 16 17 17 15 45 45 18 19 19 46 47 48 47 48 48 20 49 49 21 22 22 23 50 50 24 51 51 25 52 52 25 53 53 24 26 26 2 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">111.8064 111.6398 109.8858 106.3808 108.6869 111.8824 108.2968 111.6443 106.3953 109.8757 111.8802 108.6845 108.2922 111.9906 110.323 110.1465 109.2546 109.1862 105.7404 112.0081 110.3235 110.1553 109.2486 109.1824 105.7211 122.3929 119.1038 118.479 122.3907 119.1 118.4848 111.1334 111.9982 111.5774 107.8447 107.1901 106.8451 112.6289 111.1644 110.9072 107.5377 106.6079 107.7436 112.5429 111.168 110.9186 107.5525 106.6613 107.7518 112.0011 111.5465 111.1501 106.847 107.8423 107.2026 121.8004 118.4962 119.6763 121.8029 120.6315 117.563 119.6948 120.189 120.116 119.6821 117.7604 122.5524 116.1971 124.3459 119.4563 110.6386 110.8522 113.677 108.7717 107.1885 105.4542 126.0346 120.8435 113.1034 119.4614 119.4535 121.0851 119.4616 121.2424 119.296 119.4635 121.2186 119.3179 120.0018 118.9101 121.088 119.9908 117.4993 122.5099 119.9972 119.9981 120.0047 121.6691 111.9659 126.365</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="147">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">54 54 7 7 7 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 9 9 9 8 8 8 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 3 3 3 27 27 27 28 28 28 3 3 13 13 3 3 8 8 4 4 7 7 7 7 43 43 8 8 44 44 13 13 17 17 13 13 16 16 15 15 15 19 19 19 15 15 18 18 17 17 49 49 19 19 22 22 19 19 21 21 20 20 50 50 20 20 51 51 21 21 52 52 22 22 53 53 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">26 26 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">2 25 6 27 28 6 27 28 6 27 28 8 13 8 13 8 13 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 29 30 5 29 30 5 29 30 7 14 7 14 7 14 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 4 29 30 4 29 30 4 29 30 4 14 4 14 15 43 15 43 16 44 16 44 16 17 16 17 15 45 15 45 14 45 14 45 18 19 18 19 46 47 48 46 47 48 20 49 20 49 21 22 21 22 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 26 24 26 23 26 23 26 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-0.0092 -180.0 45.3919 -76.5336 167.1058 -75.2752 162.7992 46.4387 167.705 45.7795 -70.581 -15.4381 166.3827 105.9268 -72.2524 -134.536 47.2848 -53.7066 66.9898 -173.2838 -176.1399 -55.4436 64.2829 62.1089 -177.1947 -57.4682 171.0972 -68.1411 51.709 -66.7432 54.0185 173.8686 53.0231 173.7848 -66.3651 45.357 -76.5734 167.0841 167.6796 45.7492 -70.5933 -75.3033 162.7664 46.4239 -15.3938 166.4356 -134.5117 47.3176 105.9598 -72.2109 171.3325 -67.9442 51.9262 -66.4941 54.2292 174.0996 53.2649 173.9882 -66.1414 66.9434 -173.3472 -53.7635 -55.4876 64.2218 -176.1946 -177.2319 -57.5224 62.0612 -62.3904 60.1532 175.3261 60.1449 -177.3116 -62.1387 175.3461 -62.1103 53.0626 0.7855 178.9669 178.9756 -2.843 -179.7601 2.1422 1.989 -176.1087 -179.7593 0.8329 1.9982 -177.4096 -0.1416 179.6729 177.9342 -2.2513 -0.1508 -179.3497 179.2744 0.0755 -0.7958 178.3633 179.3897 -1.4513 149.894 -29.8083 -30.2923 150.0054 78.4362 -42.3232 -160.9026 -101.8461 137.3945 18.8151 179.9962 -1.6783 0.303 178.6286 -90.1128 89.9398 91.4501 -88.4973 -179.9447 0.0272 0.0018 179.9737 179.9542 -0.0371 0.0077 -179.9836 -0.0121 179.998 -179.9846 0.0255 -0.0068 179.992 179.9846 -0.0165 0.0129 -179.9879 -179.9974 0.0018 -0.0034 179.9974 179.9978 -0.0014 179.9875 -0.0027 -0.0132 179.9965</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">313</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 17785 LenP2D= 54744.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 316 RedAO= T EigKep= 3.54D-04 NBF= 316</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</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 20 out of a maximum of 313</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="156">0.00096 0.00231 0.00234 0.00253 0.00256 0.00344 0.00644 0.00698 0.00781 0.00963 0.01320 0.01371 0.01450 0.01668 0.01894 0.01910 0.02003 0.02025 0.02060 0.02072 0.02096 0.02147 0.02156 0.02164 0.02172 0.02179 0.02184 0.02207 0.02227 0.02240 0.02275 0.02880 0.03311 0.03419 0.04282 0.04799 0.05043 0.05062 0.05199 0.05262 0.05273 0.05372 0.05383 0.05493 0.05508 0.05538 0.05566 0.05590 0.05777 0.06644 0.06907 0.07103 0.07314 0.08087 0.08326 0.08358 0.10307 0.13090 0.13406 0.13820 0.14995 0.15637 0.15754 0.15848 0.15993 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16018 0.16021 0.16036 0.16059 0.16096 0.16188 0.16266 0.16330 0.16582 0.17256 0.20477 0.20821 0.21983 0.22476 0.22736 0.23165 0.23358 0.23766 0.24438 0.24989 0.25054 0.25351 0.26882 0.27368 0.27440 0.27885 0.27951 0.28086 0.28175 0.28559 0.29445 0.30231 0.30900 0.32927 0.33371 0.33923 0.33935 0.33982 0.34039 0.34055 0.34062 0.34066 0.34077 0.34084 0.34087 0.34119 0.34127 0.34143 0.34204 0.34232 0.34303 0.34376 0.34898 0.34935 0.35088 0.35154 0.35175 0.35188 0.35263 0.35307 0.35965 0.36543 0.37309 0.38153 0.39401 0.40779 0.42066 0.42543 0.43235 0.43564 0.45047 0.45888 0.46488 0.46703 0.47350 0.48123 0.49571 0.50602 0.51498 0.55820 0.90806</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="303">2.66224 1.87937 2.37552 2.93871 2.92351 2.94744 2.94015 2.93834 2.91893 2.94032 2.94844 2.90357 2.09407 2.09364 2.09439 2.09333 2.70274 2.67927 2.68540 2.09153 2.08745 2.08826 2.08735 2.08890 2.09113 2.08735 2.08873 2.09113 2.08749 2.08864 2.09147 2.68266 2.07037 2.65429 2.07051 2.68748 2.82456 2.06975 2.87260 2.60946 2.08341 2.09445 2.08316 2.77991 2.07780 2.70351 2.70359 2.65458 2.06434 2.65244 2.07239 2.68356 2.06959 2.68468 2.06640 2.79907 1.88986 1.92528 1.91961 1.87836 1.90178 1.94419 1.89435 1.92589 1.88034 1.92004 1.94336 1.89899 1.89501 1.96784 1.90317 1.89491 1.91318 1.92243 1.85900 1.96555 1.90325 1.89665 1.91293 1.92359 1.85866 2.14348 2.06742 2.07161 2.15243 2.07267 2.05778 1.92317 1.94987 1.93483 1.89015 1.88759 1.87621 1.96358 1.93814 1.91251 1.88712 1.87238 1.88742 1.96342 1.93795 1.91301 1.88603 1.87299 1.88780 1.94956 1.93545 1.92454 1.87531 1.89006 1.88681 2.15496 2.07260 2.05524 2.13971 2.07897 2.06450 2.04187 2.10743 2.13388 2.10011 2.07869 2.10381 2.05044 2.07530 2.15734 1.94082 1.93596 1.95769 1.85259 1.88729 1.88529 2.27360 2.02494 1.98309 2.17887 2.05527 2.04831 2.11294 2.09355 2.07584 2.12585 2.07167 2.08558 2.10511 2.11043 2.06760 2.09284 2.10969 2.08065 2.08079 2.06794 2.13438 2.11349 1.96740 2.20229 0.00113 -3.13987 0.79445 -1.33478 2.92960 -1.30379 2.85016 0.83136 2.91876 0.78952 -1.22928 -0.28788 2.89367 1.82105 -1.28059 -2.37271 0.80884 -1.06376 1.03821 3.13045 3.10702 -1.07419 1.01805 0.98697 3.08894 -1.10201 2.99683 -1.16844 0.91554 -1.17386 0.94405 3.02803 0.91996 3.03787 -1.16133 0.78486 -1.34259 2.92121 2.90977 0.78233 -1.23706 -1.31058 2.84516 0.82577 -0.28041 2.88846 -2.36760 0.80128 1.82766 -1.28665 2.99382 -1.17312 0.91153 -1.17534 0.94091 3.02556 0.91494 3.03119 -1.16734 1.03590 3.12722 -1.06668 -1.07576 1.01555 3.10484 3.08966 -1.10221 0.98708 -1.09603 1.02593 3.06604 1.02755 -3.13368 -1.09356 3.06755 -1.09367 0.94644 0.04136 -3.12730 -3.14028 -0.02575 3.12767 0.01654 0.02436 -3.08677 3.13662 -0.00545 0.02083 -3.12124 -0.01563 3.12188 3.09578 -0.04990 -0.01264 -3.11803 3.12943 0.02404 0.00922 3.11408 -3.12823 -0.02336 2.50728 -0.64878 -0.63862 2.48851 0.52919 -1.52820 2.64509 -2.59720 1.62860 -0.48130 3.08032 -0.12568 -0.07668 3.00051 -0.45568 2.72800 2.74909 -0.35041 -3.12645 -0.02988 -0.02679 3.06978 3.13642 -0.01937 0.03372 -3.12207 0.00200 3.13245 -3.09502 0.03543 -0.01553 3.12799 3.14037 0.00070 0.01710 -3.13717 -3.11361 0.01530 -0.01041 -3.13882 3.12928 0.00088 -3.13360 0.00862 -0.00510 3.13712</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">0.000082 0.000015 0.008554 0.001064</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</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">-2.351900e-07</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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">26 54 26 5 7 9 10 6 8 11 12 6 27 28 29 30 8 13 14 31 32 33 34 35 36 37 38 39 40 41 42 15 43 16 44 16 17 45 18 19 46 47 48 20 49 21 22 23 50 24 51 25 52 25 53 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4089 0.9945 1.257 1.555 1.547 1.5597 1.5559 1.5549 1.5446 1.556 1.5603 1.5365 1.1081 1.1079 1.1083 1.1077 1.4302 1.4178 1.421 1.1068 1.1047 1.1051 1.1046 1.1054 1.1066 1.1046 1.1053 1.1066 1.1047 1.1053 1.1068 1.4196 1.0956 1.4046 1.0957 1.4221 1.4946 1.0953 1.5201 1.381 1.1025 1.1083 1.1024 1.4709 1.0995 1.4307 1.4307 1.4047 1.0924 1.4036 1.0967 1.4201 1.0952 1.4206 1.0935 1.4812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">26 5 5 5 7 7 9 6 6 6 8 8 11 3 3 3 6 6 27 4 4 4 5 5 29 3 3 8 4 4 7 3 3 3 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 4 4 4 40 40 41 7 7 15 8 8 16 13 13 16 14 14 15 15 15 18 17 17 17 46 46 47 17 17 20 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">54 7 9 10 9 10 10 8 11 12 11 12 12 6 27 28 27 28 28 5 29 30 29 30 30 8 13 13 7 14 14 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 15 43 43 16 44 44 16 17 17 15 45 45 18 19 19 46 47 48 47 48 48 20 49 49 21 22 22 23 50 50 24 51 51 25 52 52 25 53 53 24 26 26 2 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">108.2824 110.3113 109.9748 107.6222 108.9644 111.3982 108.5427 110.3465 107.7365 110.0052 111.3487 108.8026 108.578 112.7387 109.0542 108.5702 109.6187 110.1418 106.5167 112.6115 109.0548 108.6699 109.601 110.21 106.4993 122.8103 118.4559 118.695 123.3209 118.7585 117.903 110.1876 111.7189 110.8603 108.296 108.1504 107.5005 112.5036 111.0487 109.5783 108.1251 107.2783 108.1423 112.4952 111.0386 109.6073 108.0611 107.3132 108.1626 111.7 110.8944 110.2666 107.4469 108.2943 108.1065 123.4682 118.7523 117.7577 122.5946 119.1196 118.2858 116.9922 120.7468 122.2606 120.3278 119.0967 120.5432 117.4842 118.9047 123.6057 111.1928 110.9301 112.1607 106.1536 108.1384 108.014 130.2718 116.0012 113.6387 124.8386 117.7694 117.351 121.0665 119.9462 118.9377 121.8057 118.7031 119.4862 120.6157 120.9102 118.4712 119.9155 120.8663 119.2181 119.2155 118.4859 122.2944 121.0909 112.7221 126.1869</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="146">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">54 54 7 7 7 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 9 9 9 8 8 8 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 3 3 3 27 27 27 28 28 28 3 3 13 13 3 3 8 8 4 4 7 7 7 7 43 43 8 8 44 44 13 13 17 17 13 13 16 16 15 15 15 19 19 19 15 15 18 18 17 17 49 49 19 19 22 22 19 19 21 21 20 20 50 50 20 20 51 51 21 21 52 52 22 22 53 53 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">26 26 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">2 25 6 27 28 6 27 28 6 27 28 8 13 8 13 8 13 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 29 30 5 29 30 5 29 30 7 14 7 14 7 14 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 4 29 30 4 29 30 4 29 30 4 14 4 14 15 43 15 43 16 44 16 44 16 17 16 17 15 45 15 45 14 45 14 45 18 19 18 19 46 47 48 46 47 48 20 49 20 49 21 22 21 22 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 26 24 26 23 26 23 26 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">0.0772 -179.9147 45.5354 -76.4638 167.8571 -74.6793 163.3214 47.6424 167.2551 45.2559 -70.4232 -16.5016 165.7967 104.3191 -73.3826 -135.9573 46.3409 -60.9734 59.4569 179.3373 177.9998 -61.5698 58.3105 56.5215 176.9519 -63.1678 171.6848 -66.9667 52.4385 -67.2744 54.0741 173.4794 52.6987 174.0472 -66.5476 44.9825 -76.9098 167.3771 166.7352 44.8428 -70.8702 -75.0733 163.0344 47.3213 -16.0679 165.4877 -135.6583 45.8974 104.7094 -73.735 171.5318 -67.2155 52.2274 -67.3398 53.913 173.3559 52.4258 173.6785 -66.8786 59.3534 179.1763 -61.116 -61.6336 58.1893 177.897 177.0244 -63.1527 56.555 -62.8173 58.7652 175.6594 58.8629 -179.5545 -62.6604 175.7488 -62.6687 54.2255 2.3674 -179.1758 -179.9362 -1.4793 179.2048 0.9425 1.4068 -176.8555 179.7179 -0.3089 1.1888 -178.838 -0.9052 178.8646 177.3732 -2.8569 -0.7178 -178.6641 179.3087 1.3624 0.5287 178.4451 -179.2374 -1.321 143.7359 -37.0808 -36.5066 142.6767 30.4597 -87.4297 151.6878 -148.6818 93.4287 -27.4537 176.4943 -7.1811 -4.3756 171.949 -26.1692 156.2278 157.4366 -20.1663 -179.1618 -1.7517 -1.5497 175.8604 179.729 -1.0817 1.9439 -178.8667 0.1194 179.4825 -177.3164 2.0467 -0.889 179.22 179.9278 0.0369 0.9887 -179.7396 -178.3897 0.882 -0.6081 -179.8508 179.2847 0.042 -179.5232 0.4854 -0.2752</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="7.6710" y3="0.4620" z3="1.0212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.7796"
                                 y3="-0.7256"
                                 z3="-0.9031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.6320"
                                 y3="-1.8525"
                                 z3="0.0984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.2113"
                                 y3="0.7687"
                                 z3="0.0578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.1077"
                                 y3="-1.7239"
                                 z3="0.5373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.8309"
                                 y3="-0.6198"
                                 z3="-0.2152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.9483"
                                 y3="-0.4825"
                                 z3="0.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.6798"
                                 y3="0.7306"
                                 z3="-0.0225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.5525"
                                 y3="-2.5410"
                                 z3="-1.2822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.9456"
                                 y3="-2.7695"
                                 z3="1.1388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.8199"
                                 y3="1.7321"
                                 z3="-0.9892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.6211"
                                 y3="1.2594"
                                 z3="1.4642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.5401"
                                 y3="-0.4226"
                                 z3="-0.0968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.9646"
                                 y3="1.9475"
                                 z3="-0.0880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.8609"
                                 y3="0.7912"
                                 z3="-0.1802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.5737"
                                 y3="1.9785"
                                 z3="-0.1674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.5902"
                                 y3="0.8122"
                                 z3="-0.2762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.1935"
                                 y3="1.9756"
                                 z3="-1.0368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.4093"
                                 y3="-0.1337"
                                 z3="0.2605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.8770"
                                 y3="-0.1494"
                                 z3="0.1861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.4996"
                                 y3="-0.7922"
                                 z3="-0.8739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.6171"
                                 y3="0.4780"
                                 z3="1.1778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.8926"
                                 y3="-0.8081"
                                 z3="-0.9439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.0102"
                                 y3="0.4624"
                                 z3="1.1079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.6480"
                                 y3="-0.1807"
                                 z3="0.0469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.1003"
                                 y3="-0.1971"
                                 z3="-0.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.1690"
                                 y3="-1.5274"
                                 z3="1.6151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6339"
                                 y3="-2.6740"
                                 z3="0.3774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.8111"
                                 y3="-0.8414"
                                 z3="-1.2898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.8910"
                                 y3="-0.6236"
                                 z3="0.0698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.0898"
                                 y3="-3.4963"
                                 z3="-1.2789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.9792"
                                 y3="-1.9186"
                                 z3="-2.0763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.5154"
                                 y3="-2.7535"
                                 z3="-1.5677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.9314"
                                 y3="-3.0571"
                                 z3="0.8428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.8775"
                                 y3="-2.2775"
                                 z3="2.1163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.5092"
                                 y3="-3.7007"
                                 z3="1.2719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.5654"
                                 y3="2.7791"
                                 z3="-0.7942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.4712"
                                 y3="1.4898"
                                 z3="-2.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.9147"
                                 y3="1.6694"
                                 z3="-0.9892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.1804"
                                 y3="0.6458"
                                 z3="2.2575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.2945"
                                 y3="2.2909"
                                 z3="1.6418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.7098"
                                 y3="1.2381"
                                 z3="1.5888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.9831"
                                 y3="-1.3552"
                                 z3="-0.1408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.4887"
                                 y3="2.8998"
                                 z3="-0.0682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.0906"
                                 y3="2.9506"
                                 z3="-0.2038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.2076"
                                 y3="2.8776"
                                 z3="-0.4152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.6215"
                                 y3="2.1844"
                                 z3="-1.9487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.2195"
                                 y3="1.7972"
                                 z3="-1.3708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.0019"
                                 y3="-0.9662"
                                 z3="0.8296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.9223"
                                 y3="-1.2849"
                                 z3="-1.6520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.1315"
                                 y3="0.9821"
                                 z3="2.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.3710"
                                 y3="-1.3143"
                                 z3="-1.7782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.5579"
                                 y3="0.9635"
                                 z3="1.9011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.6506"
                                 y3="0.4495"
                                 z3="0.9695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a54" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2555999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15,25H,12-13H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,11,12,9,10,21,22,23,24,16,14,6,5,19,13,17,20,25,15,8,7,26,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:54OO1CCCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s3;s4;s4;s7;s8;s13;s14s15;s15;s17;s17;s19;s20;s20;s21;s22;s23s24;s1s2s25;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s18;s18;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5817054 0.0679126 0.0643923</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.08026 -0.05275 -0.04298 -0.03111 0.01357 0.01580 0.04619 0.07501 0.08223 0.08797 0.09299 0.10334 0.10573 0.11168 0.11342 0.11698 0.11789 0.12143 0.12895 0.13452 0.13756 0.14007 0.14244 0.14839 0.15147 0.15235 0.15465 0.16019 0.16323 0.16552 0.16918 0.17237 0.17976 0.18125 0.18428 0.18991 0.19146 0.19270 0.19965 0.20128 0.20321 0.20891 0.21030 0.21252 0.21742 0.21917 0.22870 0.23123 0.23700 0.24060 0.24737 0.24821 0.25547 0.26032 0.26417 0.26482 0.27464 0.27946 0.28404 0.29180 0.29261 0.29795 0.30136 0.30999 0.31167 0.31783 0.32586 0.33193 0.33848 0.34086 0.34383 0.34399 0.35220 0.35650 0.36078 0.36229 0.36818 0.37366 0.38131 0.38156 0.38441 0.38967 0.39490 0.39888 0.40377 0.41247 0.41363 0.41735 0.41891 0.42236 0.42529 0.42965 0.43660 0.44221 0.44466 0.44935 0.45280 0.46257 0.46594 0.46760 0.47736 0.48402 0.48543 0.49838 0.50336 0.50932 0.51715 0.52295 0.52782 0.53656 0.55181 0.56036 0.56756 0.58075 0.59337 0.59907 0.60255 0.60591 0.61090 0.64739 0.64920 0.65134 0.65797 0.66415 0.66665 0.67287 0.67984 0.68146 0.69671 0.71316 0.72686 0.73324 0.73850 0.75900 0.77340 0.79453 0.80748 0.81835 0.82153 0.83709 0.84742 0.86525 0.87947 0.89669 0.91327 0.91775 0.93798 0.94084 0.95486 0.96075 0.96387 0.97283 0.97606 1.00051 1.01036 1.01407 1.04009 1.04947 1.05494 1.06239 1.07983 1.08797 1.09786 1.10089 1.11351 1.12412 1.13526 1.13921 1.14654 1.15056 1.16078 1.16336 1.16969 1.18729 1.19931 1.20579 1.21804 1.22670 1.23495 1.26079 1.28285 1.28723 1.31093 1.31901 1.32260 1.34035 1.36689 1.38306 1.39110 1.42119 1.46037 1.48997 1.49271 1.52201 1.58524 1.73142 22.29922 22.39395 22.48919 22.53235 22.56210 22.57655 22.59646 22.60830 22.62646 22.63994 22.64167 22.64683 22.65905 22.66836 22.69721 22.70610 22.73022 22.73672 22.74274 22.76212 22.78003 22.79259 22.81102 22.85531 41.46828 41.55586</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="316">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</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">-2.8977 0.8269 1.2009</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2439</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-156.2520 -149.9416 -156.4023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.9710 11.6446 0.6130</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.0534 4.2571 -2.2037 9.9710 11.6446 0.6130</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.3302 16.8684 1.5069 10.1727 74.3554 121.0065 32.0859 0.7104 -0.5472 -0.3736</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17853.0648 -1952.2547 -829.5505 674.7086 1069.7452 -41.3836 10.6799 12.7289 15.4198 -3473.3434 -3343.5095 -484.9303 -32.2962 -2.4311 6.5768</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="O"
                                 id="a1"
                                 x3="7.621944"
                                 y3="-0.911025"
                                 z3="1.504918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.934784"
                                 y3="-0.267655"
                                 z3="-0.70471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.492811"
                                 y3="-1.82432"
                                 z3="0.246637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.300814"
                                 y3="0.71125"
                                 z3="0.102618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.94684"
                                 y3="-1.7414"
                                 z3="0.791695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.820132"
                                 y3="-0.75113"
                                 z3="0.005812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.934476"
                                 y3="-0.404907"
                                 z3="-0.011932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.770293"
                                 y3="0.752254"
                                 z3="-0.101345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.469618"
                                 y3="-2.629235"
                                 z3="-1.089145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.638033"
                                 y3="-2.587541"
                                 z3="1.299136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.039279"
                                 y3="1.549194"
                                 z3="-0.980691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.637285"
                                 y3="1.305399"
                                 z3="1.505537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.539476"
                                 y3="-0.254451"
                                 z3="-0.215669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.14828"
                                 y3="2.003522"
                                 z3="-0.359822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.916664"
                                 y3="0.994144"
                                 z3="-0.477217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.763039"
                                 y3="2.134563"
                                 z3="-0.55185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.564109"
                                 y3="1.08645"
                                 z3="-0.657818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.0853"
                                 y3="2.082373"
                                 z3="-1.681152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.381994"
                                 y3="0.285939"
                                 z3="0.115029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.843808"
                                 y3="0.123249"
                                 z3="0.098503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.678908"
                                 y3="0.352776"
                                 z3="-1.040326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.475853"
                                 y3="-0.34566"
                                 z3="1.293259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.068079"
                                 y3="0.155776"
                                 z3="-0.972048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.864335"
                                 y3="-0.53669"
                                 z3="1.369601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.678305"
                                 y3="-0.280224"
                                 z3="0.233863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.14754"
                                 y3="-0.46711"
                                 z3="0.254757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.916728"
                                 y3="-1.445086"
                                 z3="1.85906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.394383"
                                 y3="-2.754345"
                                 z3="0.758523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.856579"
                                 y3="-1.052339"
                                 z3="-1.060164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.863222"
                                 y3="-0.782339"
                                 z3="0.377393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.831997"
                                 y3="-3.661184"
                                 z3="-0.919586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.106733"
                                 y3="-2.160255"
                                 z3="-1.860115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.44379"
                                 y3="-2.687098"
                                 z3="-1.495937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.623553"
                                 y3="-2.821839"
                                 z3="0.930316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.538294"
                                 y3="-2.000721"
                                 z3="2.230578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.127339"
                                 y3="-3.548366"
                                 z3="1.54795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.841277"
                                 y3="2.631693"
                                 z3="-0.885359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.740967"
                                 y3="1.234497"
                                 z3="-1.997394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.131821"
                                 y3="1.40426"
                                 z3="-0.881395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.179989"
                                 y3="0.71498"
                                 z3="2.319513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.26126"
                                 y3="2.340823"
                                 z3="1.595608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.7328"
                                 y3="1.322479"
                                 z3="1.661921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.90512"
                                 y3="-1.147555"
                                 z3="-0.199151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.767507"
                                 y3="2.905843"
                                 z3="-0.413244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.341269"
                                 y3="3.130312"
                                 z3="-0.72568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.412541"
                                 y3="2.951223"
                                 z3="-1.77024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.133664"
                                 y3="1.625151"
                                 z3="-2.689624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.091852"
                                 y3="2.45246"
                                 z3="-1.426007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.883449"
                                 y3="-0.288133"
                                 z3="0.909321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.232806"
                                 y3="0.645747"
                                 z3="-1.993503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.854056"
                                 y3="-0.546918"
                                 z3="2.173908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.703883"
                                 y3="0.324157"
                                 z3="-1.847724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.33285"
                                 y3="-0.883728"
                                 z3="2.294684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.609505"
                                 y3="-1.012563"
                                 z3="1.445711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a54" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2555999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15,25H,12-13H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,11,12,9,10,21,22,23,24,16,14,6,5,19,13,17,20,25,15,8,7,26,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:54OO1CCCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s3;s4;s4;s7;s8;s13;s14s15;s15;s17;s17;s19;s20;s20;s21;s22;s23s24;s1s2s25;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s18;s18;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5340916 0.0673117 0.0633842</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 295 295 295 295 295 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 17713 LenP2D= 54330.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 316 RedAO= T EigKep= 3.81D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 296 296 296 296 296 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.78102503215</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.98671505176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205690019612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.19883181874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212116766978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.55492381886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.643907999883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.14516139114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.590237572279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35172068335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206559292215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35182508264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104399294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35240964327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000584560627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35244954559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039902319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35255381571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104270115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35256963290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015817194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35255904396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010588940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35257169310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012649139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35257219521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000502107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35257220836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35257220869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35257220878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.35257220873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1080.35257221</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.076167854720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.879339424297e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.539714981895e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      322018 IEndB=      322018 NGot=   402653184 MDV=   402447979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402447979 LenY=   402347682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.14005332e+00 3.25344796e-01 4.72464621e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005237276 0.017198672 0.027656006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023189324 -0.019471842 -0.032242296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000851186 -0.008360698 0.003631234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008297820 0.002981958 -0.003532464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000368958 0.001847658 -0.001791241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001367415 -0.001331046 0.001515085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001906156 -0.003920319 0.001839624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007527428 0.002634692 -0.000311768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000170818 -0.000614733 -0.004092033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004024318 0.001754669 0.000709335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003340818 0.002742071 -0.001103748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000210955 0.000874680 0.004146201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017250088 -0.010299781 0.001320610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004516490 0.000273538 0.000536590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014867507 -0.013007249 0.003007360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016200281 0.019354938 -0.000031334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026468801 0.003860675 -0.007844335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001605773 0.000435665 -0.003985538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012205381 -0.003683272 0.002743888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027511108 0.003969149 -0.001473247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011619222 -0.009350843 -0.013779651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011325967 0.006532649 0.012081649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002342468 -0.009239335 -0.014059841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007531057 0.009585564 0.016540393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003196123 0.001963138 0.002884927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010243352 0.002258022 0.003900763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001905419 0.001611070 0.007127185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190450 -0.007247609 -0.001409814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001504392 0.000483002 -0.007245269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006131143 0.003689756 0.001933768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003751556 -0.006026646 0.001295460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003058564 0.003691091 -0.004101631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006206916 0.000132433 -0.000600605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006541551 -0.001150787 -0.002142925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073124 0.003013000 0.005234608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004830322 -0.004599246 -0.000581929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002277655 0.006357862 0.001351766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025243 -0.001816215 -0.005433080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006245857 -0.001995458 0.001481148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002399628 -0.004165344 0.004114036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003117935 0.005436394 -0.000141577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007207106 -0.000575592 -0.000508385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004138432 -0.003431035 0.000111609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005591367 0.003577372 -0.000513508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005781101 0.003018417 -0.000665783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497239 0.007804008 0.001957883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005837054 0.003435691 -0.002581946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006378025 -0.003459260 0.002923907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008029494 -0.004695451 0.005140769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004945172 -0.001329633 -0.002449622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004707585 0.001760124 0.002648274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006968256 -0.001281529 -0.002481658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007976781 0.000251526 -0.000045266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009808944 -0.001476562 -0.002683586</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032242296</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007707840</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37578998164</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37599976236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209780721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37600089155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001129183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37612349040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122598854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37613366985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010179447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37612483555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008834292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37613602119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011185638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37613650279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000481601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37613650570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37613650644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37613650650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37613650659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1080.37613651</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.074699700638e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.823836510926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.512700237169e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      322018 IEndB=      322018 NGot=   402653184 MDV=   402447979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402447979 LenY=   402347682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="316">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="316">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="316">-18.803872 -18.758014 -10.031112 -9.929785 -9.926429 -9.925739 -9.918913 -9.918560 -9.915567 -9.915345 -9.915003 -9.912318 -9.911977 -9.910977 -9.910709 -9.905073 -9.904076 -9.900865 -9.899687 -9.896819 -9.890594 -9.890467 -9.884541 -9.884461 -9.884268 -9.883648 -1.007783 -0.926751 -0.794636 -0.790120 -0.760950 -0.735222 -0.731899 -0.703350 -0.684470 -0.668101 -0.660024 -0.647615 -0.637405 -0.618209 -0.615407 -0.595955 -0.568450 -0.562836 -0.555935 -0.549075 -0.528154 -0.505121 -0.496168 -0.473730 -0.461939 -0.447864 -0.434220 -0.423514 -0.419273 -0.411564 -0.404027 -0.398738 -0.394506 -0.392529 -0.389473 -0.385135 -0.382854 -0.380911 -0.375901 -0.369873 -0.365208 -0.354594 -0.351355 -0.347206 -0.343306 -0.339917 -0.339475 -0.332276 -0.329138 -0.324333 -0.318756 -0.315642 -0.315055 -0.306563 -0.301166 -0.296357 -0.293743 -0.292839 -0.275183 -0.271094 -0.262593 -0.261673 -0.257893 -0.235394 -0.229320 -0.228145 -0.217831 -0.189810 -0.096488 -0.049904 -0.044120 -0.036741 -0.008875 0.029549 0.044352 0.070121 0.075491 0.082737 0.089196 0.092098 0.101892 0.105271 0.106211 0.111990 0.115113 0.117118 0.120877 0.127891 0.130177 0.132368 0.138873 0.140458 0.146527 0.147359 0.148205 0.150942 0.155014 0.157697 0.160837 0.164612 0.171142 0.174523 0.176210 0.181021 0.182688 0.185640 0.192898 0.195247 0.198065 0.201493 0.205185 0.209213 0.213355 0.215321 0.221215 0.224325 0.229899 0.234080 0.245639 0.249280 0.253703 0.260071 0.260880 0.262095 0.269653 0.274303 0.276812 0.284023 0.291889 0.297898 0.299015 0.299714 0.312330 0.313840 0.319461 0.325398 0.330741 0.333008 0.335497 0.338918 0.344845 0.348209 0.349793 0.357077 0.362851 0.367567 0.374072 0.376239 0.378259 0.380340 0.386826 0.388833 0.395536 0.400693 0.404824 0.407747 0.409542 0.414165 0.414546 0.416429 0.423378 0.427114 0.432332 0.438181 0.445326 0.453112 0.454087 0.459495 0.460855 0.466020 0.474373 0.486415 0.495375 0.498697 0.510312 0.518604 0.524719 0.527869 0.530290 0.555729 0.559876 0.572590 0.578231 0.582761 0.587599 0.600981 0.607892 0.618318 0.623523 0.632622 0.645170 0.647403 0.660971 0.663233 0.670362 0.686314 0.695743 0.700964 0.711147 0.727918 0.733826 0.754421 0.767697 0.796860 0.807187 0.813642 0.822203 0.839832 0.850111 0.864027 0.882414 0.891990 0.904657 0.922255 0.935738 0.943300 0.947965 0.953399 0.959415 0.967041 0.969059 0.995142 1.013332 1.022987 1.032403 1.046328 1.050523 1.064454 1.073249 1.083010 1.086771 1.090510 1.103360 1.107918 1.113397 1.132275 1.132528 1.145967 1.154218 1.157529 1.163979 1.173807 1.187188 1.191704 1.211756 1.220917 1.237455 1.252768 1.258336 1.283223 1.297646 1.304704 1.310225 1.320845 1.349467 1.384382 1.414715 1.426776 1.447665 1.481808 1.483348 1.509375 1.581675 1.727751 22.294178 22.398321 22.478226 22.525626 22.549779 22.566780 22.590068 22.600378 22.619253 22.631221 22.634586 22.636345 22.646453 22.650232 22.675155 22.691777 22.720255 22.731765 22.735195 22.748632 22.767153 22.770444 22.782574 22.827001 41.465365 41.549868</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="316">29.116323 29.117276 15.956770 15.955146 15.955598 15.953928 15.959497 15.959438 15.954060 15.954229 15.953892 15.954023 15.954268 15.953882 15.953635 15.953651 15.953780 15.953342 15.952152 15.955253 15.957083 15.956303 15.956148 15.956327 15.956215 15.956238 2.503317 2.847513 1.435208 1.475946 1.424343 1.404259 1.470104 1.593587 1.610911 1.565447 1.552868 1.426199 1.523040 1.315808 1.346433 1.676806 1.437592 1.506154 1.454329 1.487419 1.623725 1.268937 1.379398 1.472658 1.387640 1.193064 1.274702 1.155263 1.318516 1.468724 1.384563 1.644283 1.130012 1.479469 1.462811 1.097003 1.076063 1.172412 1.090649 1.094796 1.180430 1.213041 1.278845 1.103889 1.442076 1.168711 1.132341 1.182215 1.811229 1.092231 1.324382 1.068233 1.102744 1.475195 1.402312 1.249093 1.313502 1.285460 1.240682 2.112490 1.475170 1.448082 1.441486 1.161180 1.274905 2.445178 1.212444 1.321875 1.653537 1.669127 1.390569 1.415990 1.710739 1.717163 1.575106 1.064820 1.155704 1.119126 1.463255 1.230305 1.375763 1.115242 1.379908 1.087714 1.158263 1.103288 1.253237 1.189051 1.134033 1.212443 1.155322 1.066952 1.750061 1.380785 1.302101 1.325463 1.067275 1.277180 1.338355 1.103479 1.254764 1.312642 1.263851 1.155095 1.406255 1.352370 1.269774 1.293061 1.166680 1.307608 1.036538 0.970300 1.394073 1.424204 1.241796 1.466725 1.435811 1.618869 1.511779 1.484751 1.451703 1.369683 1.327562 1.443645 1.458430 1.617272 1.472225 1.541495 1.587282 1.401974 1.551051 1.443155 1.308387 1.792263 1.718647 1.443713 1.709853 1.573215 1.544619 1.686451 1.496495 1.569510 1.838194 1.673811 1.871465 1.700978 1.756651 1.861655 1.918142 1.709475 1.885266 2.016593 1.736035 1.869514 1.812846 2.142984 1.921065 1.974332 2.357790 2.048346 1.959619 1.803391 1.871398 2.085189 2.050514 2.239205 2.242890 2.202582 1.880156 2.210024 2.039907 1.896448 2.041563 2.118914 2.084758 2.018904 1.948551 2.244297 1.924845 2.071103 2.058919 2.395265 1.994392 2.186421 2.045823 2.569150 2.105816 3.112583 2.632764 3.058428 2.684411 2.184358 2.659720 1.919902 2.112420 2.231096 2.239469 2.100553 2.153366 2.400109 2.178844 2.142359 2.128263 2.592184 2.125538 2.398538 2.714704 2.804861 2.525391 2.524991 2.582186 2.709650 2.986448 2.905883 2.925624 2.970635 3.045862 2.907928 2.938708 2.982751 2.983445 2.988127 2.872161 3.012603 3.025245 3.066173 2.911190 2.909829 2.674626 2.709042 2.726466 2.795872 2.720991 2.692219 2.802877 2.715109 2.679696 2.907729 2.645461 2.682028 2.756597 2.878108 2.673208 2.858220 2.726029 2.703797 2.874827 2.783426 2.705514 2.804296 2.890947 2.732036 2.689057 2.730523 3.281203 2.832233 2.844048 2.912879 3.389227 2.937136 2.955017 3.064742 4.832720 5.180153 57.411716 57.409780 57.407924 57.409254 57.408748 57.407224 57.407644 57.400460 57.407459 57.397860 57.394464 57.398693 57.397300 57.398611 57.394417 57.398271 57.393116 57.403138 57.400081 57.400667 57.396823 57.396918 57.381756 57.387332 105.853827 105.841342</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.074699700638D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17893.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T03:34:36.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</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">6PY</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">6PY</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">6PY</scalar>
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                        </list>
                     </module>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="316">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="316">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="316">1.13236 0.85938 0.95243 0.89361 1.06003 1.24932 1.13492 0.28431 0.49993 0.37747 1.13253 0.85916 0.97512 0.85767 1.19972 1.04686 1.12743 0.34862 0.38604 0.32389 1.17437 0.81388 0.72027 0.55655 0.86604 0.84898 0.85400 0.03488 0.00219 -0.03743 1.17437 0.81390 0.72122 0.54553 0.84909 0.86761 0.85318 0.02249 0.00829 -0.04093 1.17429 0.81412 0.71974 0.66070 0.86084 0.90156 0.89770 0.09155 0.20599 0.16556 1.17429 0.81412 0.71965 0.66225 0.89474 0.85783 0.90771 0.20014 0.07374 0.18762 1.17440 0.81367 0.74742 0.50280 0.91466 0.89827 0.76246 -0.15164 -0.19436 0.21642 1.17441 0.81371 0.74930 0.49928 0.90099 0.91089 0.76177 -0.13182 -0.22482 0.21461 1.17428 0.81422 0.72506 0.71036 0.92265 0.89837 0.87676 0.24319 0.21998 0.16092 1.17427 0.81423 0.72509 0.71656 0.90443 0.90420 0.89075 0.19254 0.22623 0.19588 1.17427 0.81423 0.72504 0.71646 0.90358 0.90417 0.89182 0.21585 0.20462 0.19375 1.17428 0.81423 0.72518 0.70869 0.91534 0.91154 0.87028 0.23484 0.23558 0.15435 1.17434 0.81377 0.74603 0.60402 0.92850 0.92567 0.77049 0.16929 0.21633 0.25070 1.17435 0.81393 0.74866 0.56347 0.92614 0.92942 0.76918 0.10993 0.13522 0.25189 1.17436 0.81385 0.75086 0.46389 0.90239 0.92017 0.77909 -0.11188 -0.28121 0.20711 1.17436 0.81395 0.74706 0.58259 0.92156 0.92672 0.77002 0.13569 0.15845 0.25419 1.17444 0.81382 0.75317 0.44605 0.90374 0.82856 0.82076 -0.04774 0.04554 0.03485 1.17418 0.81424 0.72087 0.75131 0.93691 0.89943 0.89866 0.23442 0.20579 0.20435 1.17435 0.81391 0.74536 0.58997 0.89797 0.84402 0.87859 0.04518 0.21598 0.21772 1.17442 0.81388 0.75989 0.43586 0.91503 0.76151 0.90404 -0.13635 0.17741 -0.26083 1.17437 0.81396 0.75029 0.57109 0.91912 0.77747 0.92017 0.04100 0.24653 0.16398 1.17438 0.81400 0.75094 0.56168 0.92766 0.77637 0.90853 0.09445 0.23889 0.14917 1.17440 0.81396 0.75301 0.57465 0.93422 0.74768 0.92290 0.10771 0.20775 0.13730 1.17440 0.81396 0.75183 0.58460 0.92638 0.75477 0.92519 0.04568 0.21921 0.15112 1.17432 0.81399 0.75344 0.44380 0.87900 0.81829 0.92132 -0.06709 0.19936 -0.17963 1.17464 0.81384 0.80544 0.24316 0.92362 0.73219 0.78314 0.14513 0.17411 0.10318 0.51507 0.27681 0.51433 0.28313 0.51498 0.27607 0.51441 0.28361 0.51154 0.27487 0.51261 0.26149 0.51212 0.26287 0.51360 0.27537 0.51079 0.26662 0.51092 0.27390 0.51368 0.27712 0.51069 0.26524 0.51089 0.27479 0.51255 0.26075 0.51202 0.26575 0.51154 0.27451 0.51796 0.23218 0.51826 0.25499 0.51803 0.25625 0.51270 0.24773 0.50600 0.25648 0.50989 0.23993 0.51570 0.25201 0.51855 0.22688 0.51574 0.24896 0.51086 0.22099 0.51199 0.21546 0.47314 0.14494</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.443758 -0.257048 0.166262 0.185255 -0.492043 -0.492104 0.315911 0.331688 -0.745806 -0.744180 -0.743792 -0.744297 -0.599129 -0.422202 0.381382 -0.484597 0.226799 -0.840164 -0.423040 0.455133 -0.377977 -0.396060 -0.373581 -0.347135 0.243192 0.101564 0.208117 0.202541 0.208942 0.201984 0.213591 0.225894 0.225009 0.211031 0.222584 0.215174 0.209209 0.224069 0.214322 0.226700 0.222233 0.213946 0.249863 0.226755 0.225721 0.239570 0.237517 0.250184 0.232292 0.254567 0.235304 0.268144 0.272546 0.381921</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.68177734e+00 -4.49192797e-02 3.43002969e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2747 -0.1142 0.8718</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3641</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-164.2793 -151.1777 -154.2291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8310 9.6704 -5.1395</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.7172 5.3843 2.3329 -1.8310 9.6704 -5.1395</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-84.2593 11.2943 -0.4720 11.9532 -36.6547 122.2325 41.6445 -2.0492 -5.6558 -13.5802</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18813.8612 -1933.8473 -1037.9312 -250.4050 1043.3085 130.4820 215.8489 -90.3980 222.0365 -3418.8522 -3345.6116 -529.4275 -23.9909 -26.9652 59.2582</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1080.3761365</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.52E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.899E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.7375768,4.0031099,1.7344669,-1.3612763,7.1897309,-3.8210578</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H28O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6817773 -0.0449193 0.343003</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="7.62194449"
                        y3="-0.91102472"
                        z3="1.50491823">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023836 0.000034508 -0.000062790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000031789 0.000030289 -0.000054414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000017563 -0.000032175 0.000014158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017981 0.000027309 0.000003958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000033119 0.000018641 -0.000020202</array>
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               <formula convention="iupac:inchi"
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2155</scalar>
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                  <scalar dataType="xsd:string">CBGUSER</scalar>
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                  <scalar dataType="xsd:string">000005602</scalar>
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               <parameter dictRef="cc:run.date">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H28O2)]</scalar>
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="7.62194"
                        y3="-0.91103"
                        z3="1.50492"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.93478"
                        y3="-0.26766"
                        z3="-0.70471"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.49281"
                        y3="-1.82432"
                        z3="0.24664"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.30081"
                        y3="0.71125"
                        z3="0.10262"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.94684"
                        y3="-1.7414"
                        z3="0.7917"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.82013"
                        y3="-0.75113"
                        z3="0.00581"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.93448"
                        y3="-0.40491"
                        z3="-0.01193"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.77029"
                        y3="0.75225"
                        z3="-0.10135"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.46962"
                        y3="-2.62924"
                        z3="-1.08915"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.63803"
                        y3="-2.58754"
                        z3="1.29914"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.03928"
                        y3="1.54919"
                        z3="-0.98069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.63729"
                        y3="1.3054"
                        z3="1.50554"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.53948"
                        y3="-0.25445"
                        z3="-0.21567"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.14828"
                        y3="2.00352"
                        z3="-0.35982"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.91666"
                        y3="0.99414"
                        z3="-0.47722"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.76304"
                        y3="2.13456"
                        z3="-0.55185"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.56411"
                        y3="1.08645"
                        z3="-0.65782"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.0853"
                        y3="2.08237"
                        z3="-1.68115"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.38199"
                        y3="0.28594"
                        z3="0.11503"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.84381"
                        y3="0.12325"
                        z3="0.0985"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.67891"
                        y3="0.35278"
                        z3="-1.04033"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.47585"
                        y3="-0.34566"
                        z3="1.29326"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.06808"
                        y3="0.15578"
                        z3="-0.97205"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.86434"
                        y3="-0.53669"
                        z3="1.3696"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.6783"
                        y3="-0.28022"
                        z3="0.23386"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.14754"
                        y3="-0.46711"
                        z3="0.25476"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.91673"
                        y3="-1.44509"
                        z3="1.85906"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.39438"
                        y3="-2.75435"
                        z3="0.75852"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.85658"
                        y3="-1.05234"
                        z3="-1.06016"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.86322"
                        y3="-0.78234"
                        z3="0.37739"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.8320"
                        y3="-3.66118"
                        z3="-0.91959"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.10673"
                        y3="-2.16026"
                        z3="-1.86012"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.44379"
                        y3="-2.6871"
                        z3="-1.49594"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.62355"
                        y3="-2.82184"
                        z3="0.93032"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.53829"
                        y3="-2.00072"
                        z3="2.23058"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.12734"
                        y3="-3.54837"
                        z3="1.54795"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.84128"
                        y3="2.63169"
                        z3="-0.88536"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.74097"
                        y3="1.2345"
                        z3="-1.99739"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.13182"
                        y3="1.40426"
                        z3="-0.8814"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.17999"
                        y3="0.71498"
                        z3="2.31951"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.26126"
                        y3="2.34082"
                        z3="1.59561"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.7328"
                        y3="1.32248"
                        z3="1.66192"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.90512"
                        y3="-1.14756"
                        z3="-0.19915"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.76751"
                        y3="2.90584"
                        z3="-0.41324"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.34127"
                        y3="3.13031"
                        z3="-0.72568"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.41254"
                        y3="2.95122"
                        z3="-1.77024"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.13366"
                        y3="1.62515"
                        z3="-2.68962"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.09185"
                        y3="2.45246"
                        z3="-1.42601"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.88345"
                        y3="-0.28813"
                        z3="0.90932"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.23281"
                        y3="0.64575"
                        z3="-1.9935"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.85406"
                        y3="-0.54692"
                        z3="2.17391"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.70388"
                        y3="0.32416"
                        z3="-1.84772"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.33285"
                        y3="-0.88373"
                        z3="2.29468"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.60951"
                        y3="-1.01256"
                        z3="1.44571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <formula concise="C 24 H 28 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.2555999999998</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=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15,25H,12-13H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,11,12,9,10,21,22,23,24,16,14,6,5,19,13,17,20,25,15,8,7,26,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:54OO1CCCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s3;s4;s4;s7;s8;s13;s14s15;s15;s17;s17;s19;s20;s20;s21;s22;s23s24;s1s2s25;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s18;s18;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25468.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000005602-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005602</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <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">0.000203 0.000057 0.072272 0.019051</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.052133e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2156.0604354772</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H28O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="7.769037"
                                 y3="1.244441"
                                 z3="-1.004178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.04507"
                                 y3="-0.219833"
                                 z3="0.777382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.339567"
                                 y3="1.83453"
                                 z3="0.481035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.197013"
                                 y3="-0.514595"
                                 z3="-0.385129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.788784"
                                 y3="2.003583"
                                 z3="-0.056883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.689429"
                                 y3="0.803937"
                                 z3="0.275643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.811263"
                                 y3="0.415442"
                                 z3="0.164154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.669904"
                                 y3="-0.665676"
                                 z3="-0.209376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.31585"
                                 y3="2.051071"
                                 z3="2.025473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.458802"
                                 y3="2.930192"
                                 z3="-0.185811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.963258"
                                 y3="-1.6936"
                                 z3="0.281095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.529175"
                                 y3="-0.504122"
                                 z3="-1.909585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.421724"
                                 y3="0.166737"
                                 z3="0.296433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.074734"
                                 y3="-1.93146"
                                 z3="-0.46027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.825739"
                                 y3="-1.097808"
                                 z3="0.049414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.694453"
                                 y3="-2.157506"
                                 z3="-0.331181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.650916"
                                 y3="-1.285837"
                                 z3="0.183432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.141678"
                                 y3="-2.614195"
                                 z3="0.736002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.492409"
                                 y3="-0.264628"
                                 z3="-0.211622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.956784"
                                 y3="-0.153417"
                                 z3="-0.128667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.774694"
                                 y3="-0.82895"
                                 z3="0.831377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.610841"
                                 y3="0.732136"
                                 z3="-1.042343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.168035"
                                 y3="-0.651369"
                                 z3="0.84956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.00347"
                                 y3="0.9074"
                                 z3="-1.03392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.799776"
                                 y3="0.208761"
                                 z3="-0.087335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.272445"
                                 y3="0.356725"
                                 z3="-0.029304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.752498"
                                 y3="2.148533"
                                 z3="-1.154904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.217296"
                                 y3="2.932083"
                                 z3="0.369402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.73194"
                                 y3="0.664173"
                                 z3="1.374287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.727555"
                                 y3="1.00102"
                                 z3="-0.056826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.65661"
                                 y3="3.074613"
                                 z3="2.272926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.970282"
                                 y3="1.331589"
                                 z3="2.549224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.293676"
                                 y3="1.9225"
                                 z3="2.425198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.444193"
                                 y3="2.97903"
                                 z3="0.248096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.359944"
                                 y3="2.75316"
                                 z3="-1.272446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.926936"
                                 y3="3.922137"
                                 z3="-0.039493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.784863"
                                 y3="-2.656268"
                                 z3="-0.230316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.670289"
                                 y3="-1.808973"
                                 z3="1.340608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.051675"
                                 y3="-1.497503"
                                 z3="0.243563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.051729"
                                 y3="0.34784"
                                 z3="-2.425799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.171962"
                                 y3="-1.429443"
                                 z3="-2.397221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.623017"
                                 y3="-0.434616"
                                 z3="-2.063141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.770331"
                                 y3="0.980821"
                                 z3="0.632988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.711586"
                                 y3="-2.76881"
                                 z3="-0.766445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.293673"
                                 y3="-3.150722"
                                 z3="-0.560355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.451549"
                                 y3="-3.433561"
                                 z3="0.475612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.187565"
                                 y3="-2.589784"
                                 z3="1.843118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.143765"
                                 y3="-2.87665"
                                 z3="0.358974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.013717"
                                 y3="0.585483"
                                 z3="-0.718742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.312561"
                                 y3="-1.462097"
                                 z3="1.59226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.002784"
                                 y3="1.275857"
                                 z3="-1.775359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.790777"
                                 y3="-1.163208"
                                 z3="1.590924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.488728"
                                 y3="1.578782"
                                 z3="-1.747707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.757636"
                                 y3="1.293051"
                                 z3="-0.907218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a54" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.2555999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15,25H,12-13H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,11,12,9,10,21,22,23,24,16,14,6,5,19,13,17,20,25,15,8,7,26,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:54OO1CCCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s3;s3;s4;s4;s7;s8;s13;s14s15;s15;s17;s17;s19;s20;s20;s21;s22;s23s24;s1s2s25;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s18;s18;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5340916 0.0673117 0.0633842</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 17713 LenP2D= 54330.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 316 RedAO= T EigKep= 3.81D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 296 296 296 296 296 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.83636765352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.02710267704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190735023527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.19007187573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162969198690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.77932941834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.410742457392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.22230567420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.442976255860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37373030478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151424630575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37444522796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000714923185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37578675253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001341524572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37588798114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101228604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37589772384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009742702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37607088536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173161524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37606998023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000905132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37607146066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001480430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37607153212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37607163095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37607163461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37607163502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37607163499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.37607163507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1080.37607164</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.074700028623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.823837085004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.512700549269e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1270580531.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      324442 IEndB=      324442 NGot=  2818572288 MDV=  1563919106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1563919106 LenY=  1563818809</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  50086 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571428 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1270271989.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 1.49D+03 3.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.78D+02 3.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.25D+00 1.74D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 8.04D-04 3.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.18D-07 4.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.42D-11 2.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 3.74D-15 3.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 742 with 165 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 316.60 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">525.409 28.605 238.370 6.400 -17.349 186.019</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">874.851 75.239 459.105 22.314 -57.525 348.620</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6385.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T03:43:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.80387 -18.75802 -10.03111 -9.92978 -9.92642 -9.92574 -9.91890 -9.91856 -9.91557 -9.91535 -9.91500 -9.91232 -9.91198 -9.91098 -9.91071 -9.90507 -9.90407 -9.90086 -9.89968 -9.89681 -9.89059 -9.89047 -9.88454 -9.88446 -9.88427 -9.88364 -1.00778 -0.92675 -0.79463 -0.79012 -0.76095 -0.73522 -0.73190 -0.70335 -0.68447 -0.66810 -0.66002 -0.64761 -0.63740 -0.61820 -0.61540 -0.59595 -0.56845 -0.56284 -0.55593 -0.54907 -0.52815 -0.50512 -0.49617 -0.47373 -0.46194 -0.44786 -0.43422 -0.42351 -0.41927 -0.41156 -0.40402 -0.39874 -0.39450 -0.39253 -0.38947 -0.38513 -0.38285 -0.38091 -0.37590 -0.36987 -0.36520 -0.35459 -0.35135 -0.34720 -0.34330 -0.33991 -0.33947 -0.33228 -0.32914 -0.32433 -0.31876 -0.31564 -0.31505 -0.30656 -0.30117 -0.29635 -0.29374 -0.29284 -0.27518 -0.27109 -0.26259 -0.26167 -0.25789 -0.23540 -0.22932 -0.22815 -0.21783 -0.18981</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.09649 -0.04990 -0.04412 -0.03674 -0.00887 0.02955 0.04435 0.07013 0.07550 0.08274 0.08920 0.09211 0.10189 0.10527 0.10621 0.11199 0.11512 0.11712 0.12088 0.12790 0.13018 0.13237 0.13888 0.14046 0.14653 0.14737 0.14820 0.15095 0.15502 0.15771 0.16084 0.16462 0.17116 0.17453 0.17622 0.18102 0.18269 0.18565 0.19289 0.19526 0.19807 0.20151 0.20519 0.20922 0.21336 0.21534 0.22123 0.22433 0.22991 0.23409 0.24564 0.24928 0.25372 0.26008 0.26088 0.26211 0.26966 0.27432 0.27682 0.28402 0.29192 0.29790 0.29902 0.29973 0.31234 0.31384 0.31948 0.32540 0.33074 0.33300 0.33550 0.33891 0.34487 0.34824 0.34979 0.35707 0.36286 0.36760 0.37410 0.37625 0.37827 0.38034 0.38683 0.38884 0.39554 0.40072 0.40482 0.40775 0.40955 0.41417 0.41456 0.41644 0.42339 0.42713 0.43235 0.43820 0.44534 0.45314 0.45410 0.45951 0.46085 0.46602 0.47439 0.48644 0.49538 0.49869 0.51034 0.51864 0.52472 0.52787 0.53029 0.55573 0.55988 0.57260 0.57823 0.58278 0.58758 0.60098 0.60790 0.61832 0.62352 0.63263 0.64517 0.64740 0.66097 0.66321 0.67037 0.68633 0.69575 0.70097 0.71115 0.72792 0.73383 0.75444 0.76766 0.79687 0.80720 0.81361 0.82221 0.83982 0.85012 0.86403 0.88241 0.89199 0.90465 0.92227 0.93575 0.94330 0.94797 0.95340 0.95943 0.96705 0.96906 0.99514 1.01335 1.02304 1.03241 1.04635 1.05051 1.06446 1.07325 1.08302 1.08678 1.09054 1.10337 1.10793 1.11342 1.13228 1.13253 1.14597 1.15424 1.15754 1.16399 1.17381 1.18719 1.19169 1.21176 1.22091 1.23746 1.25275 1.25834 1.28323 1.29764 1.30471 1.31023 1.32086 1.34946 1.38441 1.41476 1.42678 1.44767 1.48182 1.48334 1.50936 1.58167 1.72774 22.29418 22.39833 22.47823 22.52563 22.54978 22.56678 22.59007 22.60038 22.61926 22.63123 22.63459 22.63635 22.64646 22.65023 22.67516 22.69178 22.72026 22.73177 22.73520 22.74864 22.76716 22.77045 22.78258 22.82701 41.46536 41.54987</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.443767 -0.257053 0.166248 0.185391 -0.492148 -0.492160 0.315752 0.331749 -0.745556 -0.744238 -0.743851 -0.744338 -0.599176 -0.422069 0.381537 -0.484693 0.226730 -0.840148 -0.422867 0.455105 -0.378051 -0.396048 -0.373584 -0.347178 0.243186 0.101569 0.208138 0.202575 0.208972 0.201996 0.213531 0.225846 0.224960 0.211053 0.222604 0.215180 0.209218 0.224070 0.214321 0.226689 0.222237 0.213932 0.249893 0.226712 0.225729 0.239552 0.237484 0.250148 0.232252 0.254606 0.235297 0.268158 0.272579 0.381928</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.061839 -0.257053 0.166248 0.185391 -0.081435 -0.081192 0.315752 0.331749 -0.081219 -0.095402 -0.096242 -0.081480 -0.349282 -0.195357 0.381537 -0.258965 0.226730 -0.112964 -0.190616 0.455105 -0.123445 -0.160751 -0.105426 -0.074599 0.243186 0.101569</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.67641253e+00 2.12519937e-01 -3.02583221e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.25408864e+02 2.86050888e+01 2.38369801e+02 6.40008493e+00 -1.73486307e+01 1.86019052e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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</module>
