<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264266</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.7886"
                        y3="-0.48645"
                        z3="-1.27414"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.02036"
                        y3="-0.80732"
                        z3="2.08648"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.61607"
                        y3="0.28677"
                        z3="-0.08382"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.4722"
                        y3="-0.59426"
                        z3="0.74578"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.07959"
                        y3="1.62038"
                        z3="-0.33303"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.71927"
                        y3="0.28261"
                        z3="0.77928"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.41806"
                        y3="1.53649"
                        z3="0.16438"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.92751"
                        y3="0.38016"
                        z3="0.6677"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6879"
                        y3="-1.97459"
                        z3="0.16828"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.34351"
                        y3="2.58595"
                        z3="0.07457"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.33536"
                        y3="2.79057"
                        z3="-0.90908"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.96575"
                        y3="0.07244"
                        z3="1.29946"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.22831"
                        y3="0.14552"
                        z3="-2.51305"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.88388"
                        y3="3.79088"
                        z3="-0.54795"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.64409"
                        y3="2.33987"
                        z3="0.62297"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.26026"
                        y3="1.49993"
                        z3="1.44075"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.81214"
                        y3="-0.70913"
                        z3="0.60589"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.59143"
                        y3="3.87841"
                        z3="-1.01359"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.93235"
                        y3="1.12763"
                        z3="1.20809"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.51569"
                        y3="-2.14781"
                        z3="-0.95159"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.05632"
                        y3="-3.08333"
                        z3="0.74935"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.65113"
                        y3="0.67558"
                        z3="-2.39752"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.10121"
                        y3="-1.01795"
                        z3="-3.49244"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.47478"
                        y3="1.53524"
                        z3="2.13376"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.02327"
                        y3="-0.66983"
                        z3="1.29856"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.71446"
                        y3="-3.42614"
                        z3="-1.47885"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.26183"
                        y3="-4.35993"
                        z3="0.21905"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.35736"
                        y3="0.45385"
                        z3="2.06306"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.09048"
                        y3="-4.5332"
                        z3="-0.89378"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.34867"
                        y3="2.91746"
                        z3="-1.28894"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.23677"
                        y3="-0.86744"
                        z3="1.77817"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.18272"
                        y3="0.04472"
                        z3="2.53117"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.50838"
                        y3="0.95794"
                        z3="-2.75516"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.57128"
                        y3="4.62939"
                        z3="-0.64149"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.39357"
                        y3="3.12703"
                        z3="0.56826"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.58092"
                        y3="2.34914"
                        z3="1.5063"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.53371"
                        y3="-1.58243"
                        z3="0.00903"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.24093"
                        y3="4.79821"
                        z3="-1.48215"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.92308"
                        y3="0.94334"
                        z3="1.6244"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.98989"
                        y3="-1.28336"
                        z3="-1.41508"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.58718"
                        y3="-2.93969"
                        z3="1.62062"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.02931"
                        y3="1.02002"
                        z3="-3.3651"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.71977"
                        y3="1.51002"
                        z3="-1.68871"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.33629"
                        y3="-0.10087"
                        z3="-2.03149"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.21589"
                        y3="-0.6859"
                        z3="-4.52743"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.11985"
                        y3="-1.50345"
                        z3="-3.38586"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.84912"
                        y3="-1.79557"
                        z3="-3.29323"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.73077"
                        y3="2.40823"
                        z3="2.73115"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.7056"
                        y3="-1.51639"
                        z3="1.24816"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.35613"
                        y3="-3.55991"
                        z3="-2.34691"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.22578"
                        y3="-5.21936"
                        z3="0.67435"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.30096"
                        y3="0.48334"
                        z3="2.60415"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.24892"
                        y3="-5.52751"
                        z3="-1.3053"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
               </bondArray>
               <formula concise="C27H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.28769999999975</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/C27H24O2/c1-19(2)29-27(22-15-7-4-8-16-22)24-18-10-12-20-11-9-17-23(25(20)24)26(27,28)21-13-5-3-6-14-21/h3-19,28H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,29,28,26,27,24,25,19,18,15,14,20,21,16,17,12,11,13,10,9,8,6,5,7,4,3,2,1/E:(1,2)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53OOCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s7;s5;s6;s1;s10;s10;s8;s8;s11s14;s12s15;s9;s9;s13;s13;s16;s17;s20;s21;s24s25;s26s27;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;/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-25836.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=000264266.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000264266</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 13 4 32 4 5 8 6 9 7 11 7 12 10 16 17 20 21 14 15 18 30 19 31 22 23 33 18 34 19 35 24 36 25 37 38 39 26 40 27 41 42 43 44 45 46 47 28 48 28 49 29 50 29 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4299 1.4586 1.4307 0.9823 1.6275 1.5246 1.5144 1.5249 1.5117 1.4304 1.3687 1.4287 1.3669 1.4021 1.4008 1.4046 1.4033 1.4021 1.432 1.4328 1.4329 1.0896 1.4339 1.089 1.5227 1.5261 1.1122 1.3766 1.0883 1.3766 1.0883 1.3988 1.0895 1.3958 1.0938 1.0901 1.0903 1.397 1.0895 1.3976 1.0926 1.0945 1.097 1.0983 1.093 1.1001 1.0972 1.3976 1.0883 1.3996 1.0885 1.399 1.0877 1.3982 1.088 1.0881 1.0877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 7 4 4 7 5 5 6 3 3 16 4 4 20 7 7 14 5 5 18 6 6 19 1 1 1 22 22 23 10 10 18 10 10 19 8 8 24 8 8 25 11 11 14 12 12 15 9 9 26 9 9 27 13 13 13 42 42 43 13 13 13 45 45 46 16 16 28 17 17 28 20 20 29 21 21 29 24 24 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">13 32 4 5 8 5 8 8 3 6 9 6 9 9 7 11 11 7 12 12 6 10 10 16 17 17 20 21 21 14 15 15 18 30 30 19 31 31 22 23 33 23 33 33 18 34 34 19 35 35 24 36 36 25 37 37 14 38 38 15 39 39 26 40 40 27 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 48 28 49 49 29 50 50 29 51 51 25 52 52 27 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">120.607 111.1204 102.2567 113.0788 109.9968 104.58 111.0686 114.9796 110.3102 108.8638 105.4895 104.2858 113.2639 114.6302 108.5914 132.7113 118.6973 108.8334 131.7371 119.4057 113.4804 123.4676 123.0476 121.9288 118.4078 119.6439 120.1138 119.9635 119.9224 116.4738 116.4922 127.0327 118.9267 121.8861 119.1872 118.5102 121.7968 119.6929 111.5957 100.9329 107.8335 113.0723 111.5358 111.3014 120.1269 118.8772 120.9956 120.2664 118.7947 120.9388 119.9898 120.543 119.4669 120.1869 118.8721 120.941 122.2974 117.642 120.0606 122.2735 117.6333 120.0931 119.8714 119.8878 120.2354 119.9238 119.4597 120.6145 111.4289 111.8557 111.2289 108.0723 107.5507 106.4613 111.5521 110.4011 111.5334 108.6286 108.4051 106.1247 120.2456 119.7633 119.991 120.0543 119.9383 120.0065 120.1853 119.8452 119.9695 120.1544 119.7936 120.052 119.8753 120.0984 120.0259 119.9406 120.0116 120.0477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="152">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">13 13 13 3 3 3 32 32 32 1 1 1 5 5 5 8 8 8 1 1 4 4 8 8 1 1 4 4 5 5 2 2 3 3 9 9 2 2 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 7 7 5 5 6 6 3 3 17 17 3 3 16 16 4 4 21 21 4 4 20 20 7 7 15 15 7 7 14 14 5 5 30 30 6 6 31 31 1 1 1 23 23 23 33 33 33 1 1 1 22 22 22 33 33 33 10 10 34 34 10 10 35 35 8 8 36 36 8 8 37 37 9 9 40 40 9 9 41 41 16 16 48 48 17 17 49 49 20 20 50 50 21 21 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">1 1 1 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">3 3 3 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">4 5 8 22 23 33 3 6 9 2 6 9 2 6 9 2 6 9 7 11 7 11 7 11 16 17 16 17 16 17 7 12 7 12 7 12 20 21 20 21 20 21 6 10 6 10 18 30 18 30 5 10 5 10 19 31 19 31 14 15 14 15 24 36 24 36 25 37 25 37 26 40 26 40 27 41 27 41 18 34 18 34 19 35 19 35 14 38 14 38 15 39 15 39 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 11 38 11 38 12 39 12 39 28 48 28 48 28 49 28 49 29 50 29 50 29 51 29 51 25 52 25 52 24 52 24 52 27 53 27 53 26 53 26 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">154.7942 42.9193 -87.1372 65.9571 -173.6629 -56.8674 54.9754 -58.885 177.6313 129.8921 -113.3643 11.917 -112.009 4.7346 130.0158 12.5886 129.3322 -105.3865 106.3671 -73.6313 -4.0755 175.9261 -126.1456 53.856 148.7991 -32.8119 -98.7255 79.6635 19.7692 -161.8419 113.9143 -64.2518 -3.8288 178.005 -128.2385 53.5953 159.6731 -20.5504 -79.5828 100.1937 39.9281 -140.2954 1.8592 -178.8884 -178.1422 1.1103 178.9211 -1.1102 -1.0771 178.8915 1.4355 -177.8206 179.8647 0.6087 177.9845 -1.8828 -0.0231 -179.8903 -0.3525 -179.9752 178.8295 -0.7931 179.085 -1.0763 0.7154 -179.4459 -179.1632 0.7758 -0.7364 179.2027 -179.8215 1.0285 0.402 -178.7481 179.668 0.1769 -0.5551 179.9539 -0.3938 179.7846 179.1832 -0.6385 0.4163 -179.6499 -179.1605 0.7732 0.3675 -179.5874 -179.602 0.4431 -0.3378 179.783 179.5323 -0.3469 171.9176 -66.9856 51.9187 58.9428 -179.9604 -61.0561 -67.3983 53.6984 172.6027 169.4882 48.6028 -69.1269 -71.1888 167.9258 50.196 55.277 -65.6084 176.6618 0.3991 -179.6471 -179.7832 0.1707 0.1332 -179.9905 -179.7991 0.0772 -0.2744 179.8363 179.8852 -0.0041 0.3135 179.9755 -179.6243 0.0377 -0.0157 -179.9968 179.1314 -0.8497 0.3225 -179.7263 179.8075 -0.2412 -0.1516 -179.9226 179.7374 -0.0335 0.1318 179.9029 -179.5301 0.241 -0.2177 179.8679 179.7634 -0.1511 0.0639 179.9783 -179.8872 0.0272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">317</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 24753 NPrTT= 126934 LenC2= 22134 LenP2D= 69114.</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= 338 RedAO= T EigKep= 2.46D-04 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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 14 out of a maximum of 317</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="307">2.81832 2.81748 2.79860 1.87427 3.10974 2.90187 2.88438 2.89748 2.87525 2.69509 2.63957 2.68785 2.63382 2.69699 2.67984 2.67984 2.67820 2.67705 2.71406 2.71367 2.71836 2.07000 2.71682 2.06870 2.91139 2.90136 2.09530 2.65153 2.07195 2.65367 2.07188 2.67103 2.07170 2.66485 2.06756 2.07117 2.07123 2.66637 2.06845 2.66998 2.06569 2.09112 2.08475 2.08648 2.08882 2.08509 2.08723 2.67018 2.07143 2.67399 2.07112 2.67386 2.07137 2.67105 2.07129 2.07104 2.07164 2.09326 1.90041 1.79433 1.91732 1.94508 1.78420 1.95076 2.04929 1.91024 1.88136 1.84605 1.78711 1.99807 2.03739 1.89702 2.31204 2.06896 1.89927 2.29488 2.08126 1.96642 2.16168 2.15499 2.12878 2.08072 2.07203 2.10633 2.09897 2.07788 2.03158 2.03196 2.21962 2.07550 2.12277 2.08486 2.06863 2.11575 2.09875 1.97515 1.81239 1.89362 1.95877 1.91086 1.90973 2.09504 2.09166 2.09647 2.09551 2.09121 2.09646 2.10670 2.09268 2.08377 2.10568 2.07070 2.10677 2.13314 2.06811 2.08188 2.13347 2.06969 2.07993 2.10395 2.08378 2.09534 2.10149 2.07438 2.10714 1.90950 1.95823 1.93055 1.88798 1.89288 1.88307 1.92529 1.92972 1.92525 1.89751 1.89619 1.88903 2.09733 2.09074 2.09511 2.10020 2.08869 2.09428 2.09828 2.09039 2.09451 2.10004 2.08763 2.09551 2.08438 2.09856 2.10024 2.08473 2.09841 2.10003 2.69787 0.80872 -1.49330 1.24337 -2.91130 -0.88100 0.96922 -0.96169 3.13004 2.68825 -1.60233 0.61966 -1.60646 0.38615 2.60813 0.60017 2.59279 -1.46842 1.56633 -1.46127 -0.32957 2.92602 -2.47069 0.78489 2.63178 -0.57258 -1.65451 1.42433 0.39885 -2.80550 1.68829 -1.31501 -0.32540 2.95448 -2.52199 0.75789 2.73506 -0.41111 -1.44360 1.69343 0.64319 -2.50298 0.14219 -3.01374 -3.09505 0.03220 3.00489 -0.12520 -0.01375 3.13935 0.13352 -2.99379 -3.12670 0.02917 2.98947 -0.14059 -0.00202 -3.13208 -0.02355 3.12518 3.10218 -0.03228 3.08980 -0.06125 0.01066 -3.14038 -3.09024 0.06060 -0.00936 3.14149 3.13643 0.01129 -0.00065 -3.12578 -3.13766 0.02385 -0.00056 -3.12224 -0.00280 -3.13936 3.13077 -0.00579 0.00898 -3.13595 -3.12459 0.01367 -0.01163 -3.14112 3.11871 -0.01077 -0.02057 3.13585 3.10961 -0.01716 3.09732 -1.09043 1.01321 1.05300 -3.13475 -1.03111 -1.07120 1.02424 3.12788 3.12729 1.02785 -1.06098 -1.01653 -3.11596 1.07839 1.10832 -0.99111 -3.07995 0.02015 -3.13364 -3.12649 0.00290 0.01684 -3.13966 -3.12141 0.00527 -0.00568 3.13743 -3.13788 0.00524 0.00308 3.14155 3.13522 -0.00949 0.00067 -3.13942 3.12570 -0.01440 0.00175 -3.13580 3.12305 -0.01451 -0.00078 -3.14128 3.13929 -0.00121 0.00207 -3.14061 -3.13639 0.00411 0.00051 3.13809 3.14060 -0.00500 -0.00172 -3.13929 3.13582 -0.00176</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">0.000161 0.000016 0.003618 0.000678</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">-2.582973e-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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 13 4 32 4 5 8 6 9 7 11 7 12 10 16 17 20 21 14 15 18 30 19 31 22 23 33 18 34 19 35 24 36 25 37 38 39 26 40 27 41 42 43 44 45 46 47 28 48 28 49 29 50 29 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4916 1.491 1.4813 0.9919 1.6453 1.5355 1.5264 1.5332 1.5216 1.4261 1.3968 1.4223 1.3938 1.4272 1.4181 1.4181 1.4172 1.4166 1.4362 1.436 1.4384 1.0954 1.4376 1.0947 1.5406 1.5354 1.1088 1.4032 1.0964 1.4043 1.0964 1.4135 1.0963 1.4102 1.0941 1.096 1.096 1.411 1.0946 1.4129 1.0931 1.1066 1.1032 1.1041 1.1054 1.1034 1.1045 1.413 1.0961 1.415 1.096 1.4149 1.0961 1.4134 1.0961 1.0959 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 7 4 4 7 5 5 6 3 3 16 4 4 20 7 7 14 5 5 18 6 6 19 1 1 1 22 22 23 10 10 18 10 10 19 8 8 24 8 8 25 11 11 14 12 12 15 9 9 26 9 9 27 13 13 13 42 42 43 13 13 13 45 45 46 16 16 28 17 17 28 20 20 29 21 21 29 24 24 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">13 32 4 5 8 5 8 8 3 6 9 6 9 9 7 11 11 7 12 12 6 10 10 16 17 17 20 21 21 14 15 15 18 30 30 19 31 31 22 23 33 23 33 33 18 34 34 19 35 35 24 36 36 25 37 37 14 38 38 15 39 39 26 40 40 27 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 48 28 49 49 29 50 50 29 51 51 25 52 52 27 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">119.915 108.8784 102.8061 109.8492 111.4354 102.2335 111.783 117.4137 109.4586 107.7801 105.7612 102.4005 114.4998 116.7215 108.6904 132.4689 118.5448 108.8175 131.4859 119.2505 112.6655 123.8567 123.4723 121.9739 119.2115 118.7191 120.6822 120.2635 119.0538 116.3965 116.4186 127.1834 118.9138 121.6231 119.4599 118.5201 121.2187 120.2579 113.179 103.8451 108.494 112.2303 109.4817 109.409 120.0384 119.85 120.111 120.0661 119.8226 120.111 120.705 119.9015 119.3913 120.6449 118.6476 120.7054 122.2228 118.4983 119.2753 122.2408 118.5906 119.1631 120.5478 119.395 120.0505 120.4059 118.8546 120.7295 109.3917 112.1973 110.6167 108.1757 108.4518 107.9031 110.3033 110.553 110.3254 108.7198 108.6413 108.2377 120.1693 119.7882 120.0424 120.3342 119.6727 119.9929 120.2227 119.7714 120.0058 120.3245 119.6104 120.0647 119.4248 120.2389 120.3363 119.4452 120.2294 120.3251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="151">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">13 13 13 3 3 3 32 32 32 1 1 1 5 5 5 8 8 8 1 1 4 4 8 8 1 1 4 4 5 5 2 2 3 3 9 9 2 2 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 7 7 5 5 6 6 3 3 17 17 3 3 16 16 4 4 21 21 4 4 20 20 7 7 15 15 7 7 14 14 5 5 30 30 6 6 31 31 1 1 1 23 23 23 33 33 33 1 1 1 22 22 22 33 33 33 10 10 34 34 10 10 35 35 8 8 36 36 8 8 37 37 9 9 40 40 9 9 41 41 16 16 48 48 17 17 49 49 20 20 50 50 21 21 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">1 1 1 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">3 3 3 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">4 5 8 22 23 33 3 6 9 2 6 9 2 6 9 2 6 9 7 11 7 11 7 11 16 17 16 17 16 17 7 12 7 12 7 12 20 21 20 21 20 21 6 10 6 10 18 30 18 30 5 10 5 10 19 31 19 31 14 15 14 15 24 36 24 36 25 37 25 37 26 40 26 40 27 41 27 41 18 34 18 34 19 35 19 35 14 38 14 38 15 39 15 39 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 11 38 11 38 12 39 12 39 28 48 28 48 28 49 28 49 29 50 29 50 29 51 29 51 25 52 25 52 24 52 24 52 27 53 27 53 26 53 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">154.589 46.3438 -85.538 71.2367 -166.799 -50.4827 55.4184 -55.2204 179.247 154.0222 -91.8181 35.4936 -92.0502 22.1095 149.4213 34.39 148.5498 -84.1385 89.7564 -83.7155 -18.8701 167.658 -141.5677 44.9605 150.7534 -32.8473 -94.8324 81.5669 22.8342 -160.7665 96.7555 -75.3162 -18.6297 169.2986 -144.507 43.4213 156.697 -23.5693 -82.705 97.0287 36.8744 -143.392 8.1416 -172.6886 -177.3367 1.8331 172.1785 -7.1767 -0.7794 179.8653 7.6417 -171.5318 -179.1597 1.6668 171.2827 -8.0571 -0.1111 -179.451 -1.3406 179.0704 177.7409 -1.848 177.0262 -3.51 0.6097 -179.9264 -177.046 3.4781 -0.5287 179.9954 179.7057 0.6502 -0.0312 -179.0866 -179.7756 1.3677 -0.0376 -178.8943 -0.1636 -179.8761 179.3743 -0.3381 0.5157 -179.6788 -179.0221 0.7834 -0.6696 -179.9698 178.6999 -0.6003 -1.1804 179.6737 178.166 -0.9799 177.4076 -62.5403 58.0063 60.2649 -179.683 -59.1364 -61.4289 58.6232 179.1698 179.0841 58.807 -60.8833 -58.3232 -178.6003 61.7094 63.4122 -56.8649 -176.5552 1.1549 -179.5502 -179.1334 0.1615 0.9638 -179.8951 -178.8412 0.3 -0.3309 179.7592 -179.7975 0.2926 0.1689 179.9894 179.6339 -0.5456 0.0366 -179.8741 179.0859 -0.8248 0.1015 -179.6653 178.9365 -0.8302 -0.0394 -179.9736 179.8702 -0.064 0.1198 -179.9461 -179.7001 0.234 0.0268 179.8022 179.9373 -0.2873 -0.0955 -179.8707 179.6702</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.788599"
                                 y3="-0.486454"
                                 z3="-1.274137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.020362"
                                 y3="-0.807318"
                                 z3="2.086476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.616066"
                                 y3="0.286766"
                                 z3="-0.08382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.472196"
                                 y3="-0.594262"
                                 z3="0.745783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.079585"
                                 y3="1.620375"
                                 z3="-0.333026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.719267"
                                 y3="0.282605"
                                 z3="0.779282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.418058"
                                 y3="1.536485"
                                 z3="0.164379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.927514"
                                 y3="0.380156"
                                 z3="0.667696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.687903"
                                 y3="-1.974591"
                                 z3="0.168283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.343512"
                                 y3="2.585954"
                                 z3="0.07457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.335355"
                                 y3="2.790574"
                                 z3="-0.909078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.965748"
                                 y3="0.072441"
                                 z3="1.299463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.228314"
                                 y3="0.145524"
                                 z3="-2.513047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.883878"
                                 y3="3.790879"
                                 z3="-0.54795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.644093"
                                 y3="2.33987"
                                 z3="0.622972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.260257"
                                 y3="1.499933"
                                 z3="1.440753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.812144"
                                 y3="-0.709127"
                                 z3="0.605891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.591426"
                                 y3="3.878413"
                                 z3="-1.013594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.932347"
                                 y3="1.12763"
                                 z3="1.20809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.515688"
                                 y3="-2.147808"
                                 z3="-0.951592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.056322"
                                 y3="-3.083326"
                                 z3="0.749351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.651126"
                                 y3="0.675582"
                                 z3="-2.397523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.101206"
                                 y3="-1.017951"
                                 z3="-3.492436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.474779"
                                 y3="1.535243"
                                 z3="2.133765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.02327"
                                 y3="-0.669832"
                                 z3="1.298559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.714457"
                                 y3="-3.426143"
                                 z3="-1.478845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.261825"
                                 y3="-4.359934"
                                 z3="0.219051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.35736"
                                 y3="0.453853"
                                 z3="2.06306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.090479"
                                 y3="-4.533204"
                                 z3="-0.893776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.348669"
                                 y3="2.917463"
                                 z3="-1.288944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.236768"
                                 y3="-0.867439"
                                 z3="1.778168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.182716"
                                 y3="0.044721"
                                 z3="2.53117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.508382"
                                 y3="0.95794"
                                 z3="-2.755163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.571279"
                                 y3="4.629392"
                                 z3="-0.64149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.393569"
                                 y3="3.127032"
                                 z3="0.568259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.580924"
                                 y3="2.349142"
                                 z3="1.506304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.533711"
                                 y3="-1.582429"
                                 z3="0.009025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.240926"
                                 y3="4.798205"
                                 z3="-1.482148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.923083"
                                 y3="0.943337"
                                 z3="1.624399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.989892"
                                 y3="-1.283363"
                                 z3="-1.415084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.587178"
                                 y3="-2.939687"
                                 z3="1.620622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.029308"
                                 y3="1.02002"
                                 z3="-3.365096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.719771"
                                 y3="1.510015"
                                 z3="-1.688713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.336291"
                                 y3="-0.10087"
                                 z3="-2.031492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.215891"
                                 y3="-0.685897"
                                 z3="-4.527427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.119851"
                                 y3="-1.503449"
                                 z3="-3.385855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.849115"
                                 y3="-1.79557"
                                 z3="-3.293226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.730769"
                                 y3="2.408229"
                                 z3="2.73115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.705599"
                                 y3="-1.516387"
                                 z3="1.248155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.356126"
                                 y3="-3.55991"
                                 z3="-2.346914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.225782"
                                 y3="-5.219361"
                                 z3="0.67435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.300964"
                                 y3="0.483341"
                                 z3="2.604149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.248923"
                                 y3="-5.527506"
                                 z3="-1.305297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                        </bondArray>
                        <formula concise="C27H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.28769999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H24O2/c1-19(2)29-27(22-15-7-4-8-16-22)24-18-10-12-20-11-9-17-23(25(20)24)26(27,28)21-13-5-3-6-14-21/h3-19,28H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,29,28,26,27,24,25,19,18,15,14,20,21,16,17,12,11,13,10,9,8,6,5,7,4,3,2,1/E:(1,2)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53OOCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s7;s5;s6;s1;s10;s10;s8;s8;s11s14;s12s15;s9;s9;s13;s13;s16;s17;s20;s21;s24s25;s26s27;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2013919 0.1906574 0.1409379</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.07386 -0.04727 -0.04122 -0.03432 -0.02017 -0.01934 -0.01600 0.04232 0.06496 0.07682 0.08659 0.09602 0.09871 0.10373 0.10672 0.10865 0.11731 0.11861 0.12059 0.12345 0.12787 0.13295 0.13503 0.13859 0.13957 0.14549 0.14871 0.15129 0.15449 0.16036 0.16164 0.16801 0.17052 0.17615 0.18200 0.18792 0.19131 0.19295 0.20077 0.20299 0.20719 0.21361 0.21809 0.22075 0.22420 0.22786 0.23454 0.23842 0.24221 0.24820 0.25169 0.25448 0.26090 0.26119 0.26679 0.27194 0.27727 0.28064 0.28452 0.29207 0.29518 0.29793 0.30450 0.31356 0.31571 0.32083 0.32629 0.32775 0.33028 0.33550 0.33771 0.34083 0.34370 0.35200 0.35687 0.35911 0.36366 0.36550 0.36728 0.36753 0.37519 0.38131 0.38205 0.38382 0.38567 0.39012 0.39352 0.39894 0.40092 0.40464 0.40854 0.41370 0.42159 0.42430 0.42733 0.43052 0.44101 0.44452 0.44490 0.44765 0.45718 0.46052 0.46262 0.47458 0.47986 0.48291 0.49613 0.49859 0.50202 0.50980 0.51432 0.52281 0.53236 0.53444 0.54272 0.55191 0.56038 0.56626 0.58456 0.58870 0.59395 0.60361 0.60839 0.61300 0.61815 0.63012 0.63284 0.64003 0.64767 0.65352 0.65495 0.65884 0.66384 0.67646 0.67757 0.68665 0.70654 0.71680 0.72405 0.73369 0.73901 0.74633 0.75825 0.76617 0.78790 0.79326 0.80698 0.82977 0.85655 0.86466 0.88480 0.89210 0.90092 0.91276 0.92417 0.93200 0.94371 0.94507 0.94941 0.95839 0.96512 0.97062 0.98674 0.99058 0.99829 1.00214 1.01129 1.02016 1.02498 1.04233 1.05610 1.06443 1.08737 1.08753 1.09876 1.11419 1.12052 1.12976 1.13859 1.15098 1.16279 1.16771 1.17321 1.17831 1.20316 1.21741 1.22201 1.23536 1.25071 1.26184 1.28114 1.29324 1.31791 1.32251 1.35322 1.35634 1.37279 1.39698 1.42957 1.44888 1.46845 1.47968 1.51297 1.52489 1.56820 1.57232 1.86816 1.92697 22.28197 22.38319 22.41371 22.48712 22.51183 22.55806 22.57121 22.57770 22.58501 22.59705 22.62608 22.63446 22.64837 22.66138 22.66638 22.68783 22.69990 22.70711 22.71677 22.73287 22.74867 22.76924 22.79680 22.80503 22.82188 22.83341 22.84475 41.60764 41.64660</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                             dictRef="g:orbitalcoeff"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 id="a17"
                                 x3="2.777654"
                                 y3="-0.893842"
                                 z3="0.396415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.454277"
                                 y3="4.073955"
                                 z3="-0.68391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.129862"
                                 y3="1.048794"
                                 z3="0.528324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.288692"
                                 y3="-2.458219"
                                 z3="-0.725541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.078357"
                                 y3="-2.945096"
                                 z3="1.238978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.577529"
                                 y3="0.717607"
                                 z3="-2.603148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.614663"
                                 y3="-0.424846"
                                 z3="-3.770542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.656285"
                                 y3="1.08555"
                                 z3="2.20481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.01572"
                                 y3="-1.038971"
                                 z3="1.055716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.321767"
                                 y3="-3.832018"
                                 z3="-1.045516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.044129"
                                 y3="-4.320969"
                                 z3="0.919517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.462644"
                                 y3="-0.049217"
                                 z3="1.962857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.654552"
                                 y3="-4.770963"
                                 z3="-0.223785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.528691"
                                 y3="3.132463"
                                 z3="-0.699922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.481265"
                                 y3="-0.987382"
                                 z3="1.061643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.221215"
                                 y3="0.499172"
                                 z3="2.490735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.513263"
                                 y3="1.411244"
                                 z3="-2.614356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.504137"
                                 y3="4.788821"
                                 z3="-0.643831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.528287"
                                 y3="3.120947"
                                 z3="0.012281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.800956"
                                 y3="2.115842"
                                 z3="1.739125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.428929"
                                 y3="-1.65246"
                                 z3="-0.310656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.050799"
                                 y3="5.051169"
                                 z3="-0.972882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.187545"
                                 y3="0.824541"
                                 z3="0.708122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.793239"
                                 y3="-1.732696"
                                 z3="-1.371401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.602119"
                                 y3="-2.591642"
                                 z3="2.130967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.847488"
                                 y3="1.246278"
                                 z3="-3.537034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.898355"
                                 y3="1.339715"
                                 z3="-1.750487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.141722"
                                 y3="-0.230577"
                                 z3="-2.562752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.883654"
                                 y3="0.059036"
                                 z3="-4.727278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.477474"
                                 y3="-0.580016"
                                 z3="-3.746957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.105303"
                                 y3="-1.413301"
                                 z3="-3.724636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.991655"
                                 y3="1.857421"
                                 z3="2.907153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.631452"
                                 y3="-1.92532"
                                 z3="0.864825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.865522"
                                 y3="-4.170759"
                                 z3="-1.934929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.559999"
                                 y3="-5.040082"
                                 z3="1.56615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.425232"
                                 y3="-0.161544"
                                 z3="2.474599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.682887"
                                 y3="-5.83872"
                                 z3="-0.47049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                        </bondArray>
                        <formula concise="C27H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.28769999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H24O2/c1-19(2)29-27(22-15-7-4-8-16-22)24-18-10-12-20-11-9-17-23(25(20)24)26(27,28)21-13-5-3-6-14-21/h3-19,28H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,29,28,26,27,24,25,19,18,15,14,20,21,16,17,12,11,13,10,9,8,6,5,7,4,3,2,1/E:(1,2)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53OOCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s7;s5;s6;s1;s10;s10;s8;s8;s11s14;s12s15;s9;s9;s13;s13;s16;s17;s20;s21;s24s25;s26s27;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2074619 0.1782392 0.1360899</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= 326 327 327 327 327 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 24753 NPrTT= 126934 LenC2= 22040 LenP2D= 68527.</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= 338 RedAO= T EigKep= 3.24D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 327 327 327 327 327 MxSgAt= 53 MxSgA2= 53.</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">-1191.64881766891</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.79891571833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150098049428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.06124437825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262328659915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.08370881375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022464435499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10262839716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018919583411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10634398147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003715584308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10650948009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165498620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10654094017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031460084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10654667022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005730049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10681360079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266930566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10683428023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020679441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10683240160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001878633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10683464031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002238714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10683465898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10683466092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10683466116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10683466114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.10683466123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</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">-1192.10683466</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">1.187344934970e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.405145180609e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.210324150542e+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=      365444 IEndB=      365444 NGot=   402653184 MDV=   402418963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418963 LenY=   402304278</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">1.46809508e-01 1.04549141e+00 -3.75315051e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">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 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002047743 -0.011688334 -0.011265521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004868742 -0.010711821 0.025037628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002932857 0.005920592 0.005485618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006816229 0.005724787 0.001124252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014964288 -0.019029610 0.015571307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021086874 0.011278396 -0.018378247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010242998 -0.013797299 0.001095832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004978978 0.000606223 -0.002499714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001074633 0.005591797 0.002157007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008375229 0.008984303 -0.000422356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006476688 0.015263068 -0.008134007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015943124 -0.004251961 0.007918615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014392 -0.005471359 -0.004602682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017966855 -0.000804041 0.006120638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003937338 0.017859724 -0.008510879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003459852 0.005278325 0.002171868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001238317 -0.008930830 -0.003202743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016424121 0.004128801 -0.007373625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005988601 -0.016269910 0.009146071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002588795 0.002750101 -0.001214747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006494176 0.001403934 0.007406298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006600203 0.003829750 -0.000095079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003293033 -0.001294874 -0.006482633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003008861 0.007460174 0.006254574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003431258 -0.007614298 -0.001447755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005867446 0.001239736 -0.006934296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003620371 -0.006684687 0.002832588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009417257 0.001328697 0.005593257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000802735 -0.010115777 -0.003488748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002292779 0.001801575 -0.000477674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000467490 -0.003725233 0.001173721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001880147 0.005875433 0.002128500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002997027 -0.000926682 -0.003468130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002622905 0.005140735 -0.000918888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004754861 0.003426880 0.000312786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002695228 0.003168041 -0.000663776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000366939 0.000208885 -0.000564977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000300609 0.003885145 -0.001594789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003949298 0.000541368 0.001165318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002191934 0.002927301 -0.001082611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001066517 0.000808403 0.000526951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000635060 0.003015523 -0.007531636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001546575 0.003014966 0.001535662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000386676 -0.003837109 0.000161828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001481112 0.002836060 -0.007760058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002884821 0.001466239 0.000171188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005112811 -0.001374928 0.002228529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001543358 0.004254441 0.002951146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003203240 -0.003997670 -0.000165271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003471190 -0.000895315 -0.004648288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002386083 -0.004546052 0.002259608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004749266 0.000410186 0.002668280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001033216 -0.005461805 -0.002269939</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025037628</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006734953</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12352468633</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12355224606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027559735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12355048029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001765770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12355268448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002204192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12355272224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12355273140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12355273214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12355273228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12355273219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000090</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">-1192.12355273</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.185949863358e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.328411481004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.172801050713e+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=      365444 IEndB=      365444 NGot=   402653184 MDV=   402418963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418963 LenY=   402304278</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"/>
                  </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="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">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 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 V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="338">-18.760320 -18.756875 -9.971267 -9.971163 -9.944817 -9.923639 -9.919619 -9.917751 -9.916763 -9.916720 -9.914470 -9.914280 -9.913600 -9.913289 -9.910739 -9.910551 -9.904024 -9.903357 -9.902872 -9.902038 -9.901511 -9.895504 -9.894655 -9.893126 -9.892169 -9.890986 -9.886989 -9.879853 -9.879226 -0.935343 -0.919080 -0.812709 -0.774491 -0.765254 -0.752895 -0.742386 -0.703543 -0.686779 -0.681445 -0.679571 -0.670009 -0.660422 -0.655842 -0.625608 -0.615137 -0.589718 -0.567137 -0.558838 -0.550517 -0.537704 -0.530616 -0.525860 -0.505786 -0.497886 -0.468595 -0.467282 -0.460610 -0.454475 -0.446206 -0.430549 -0.422265 -0.419466 -0.406317 -0.396054 -0.395491 -0.390576 -0.388294 -0.380880 -0.375452 -0.372716 -0.369029 -0.366657 -0.366278 -0.358163 -0.353734 -0.350894 -0.340919 -0.337901 -0.332196 -0.322689 -0.318922 -0.312144 -0.307047 -0.303696 -0.301564 -0.300459 -0.297670 -0.293971 -0.289809 -0.287899 -0.275386 -0.265561 -0.248627 -0.231840 -0.226165 -0.222484 -0.219057 -0.211110 -0.207688 -0.203170 -0.196351 -0.080806 -0.050123 -0.044279 -0.036213 -0.025817 -0.023478 -0.019302 0.034045 0.055871 0.068113 0.078991 0.091096 0.095779 0.099444 0.104544 0.105985 0.110863 0.114583 0.116123 0.118657 0.124129 0.130130 0.133882 0.134586 0.137536 0.141605 0.145170 0.146861 0.151718 0.154123 0.159755 0.163447 0.166569 0.168556 0.175298 0.180592 0.180995 0.187005 0.195789 0.198742 0.201021 0.204664 0.209553 0.214632 0.218244 0.221566 0.226404 0.231225 0.233069 0.241087 0.244301 0.250594 0.254395 0.259925 0.264617 0.269406 0.272612 0.274855 0.279253 0.280994 0.286179 0.293129 0.297700 0.305275 0.308280 0.314478 0.316513 0.320276 0.328714 0.329346 0.333707 0.338314 0.339723 0.346029 0.348302 0.350888 0.355614 0.360200 0.362899 0.364570 0.366878 0.371997 0.377998 0.380871 0.381452 0.383319 0.385186 0.390039 0.390540 0.392986 0.404536 0.406316 0.408846 0.416711 0.419756 0.423753 0.432675 0.435040 0.440833 0.442282 0.443812 0.445711 0.456472 0.460065 0.463570 0.479455 0.484482 0.486371 0.490505 0.497618 0.499123 0.506371 0.521115 0.524737 0.530605 0.545266 0.550271 0.565104 0.573845 0.580231 0.591329 0.595538 0.603855 0.607731 0.611658 0.616002 0.624604 0.628404 0.631088 0.639877 0.646549 0.654663 0.660830 0.671553 0.684053 0.692641 0.698138 0.704569 0.712879 0.718144 0.730324 0.735223 0.745045 0.755247 0.771142 0.799992 0.807505 0.818555 0.836971 0.856182 0.866056 0.874724 0.895852 0.915680 0.919560 0.933947 0.934373 0.938567 0.942891 0.951732 0.961099 0.974256 0.978083 0.984285 0.993487 0.996744 1.018164 1.024509 1.029864 1.041725 1.051644 1.066542 1.069729 1.076517 1.086435 1.105197 1.113309 1.118518 1.132347 1.135777 1.140191 1.160523 1.165549 1.173060 1.189112 1.201979 1.203599 1.218289 1.232567 1.247391 1.265580 1.280170 1.299817 1.307905 1.328409 1.336466 1.359615 1.387378 1.407053 1.427956 1.437321 1.468134 1.495256 1.512421 1.548545 1.564205 1.866900 1.874632 22.276289 22.381579 22.422267 22.484030 22.508978 22.553787 22.565505 22.577809 22.579384 22.589697 22.620022 22.624813 22.643244 22.646315 22.653581 22.673581 22.693742 22.701633 22.705477 22.722904 22.737181 22.762659 22.775462 22.785661 22.797246 22.814955 22.832639 41.594947 41.619394</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T06:03:41.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     </list>
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               <property dictRef="cc:popanal">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">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 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</array>
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               <property dictRef="cc:forces">
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                        inline="InChI=1S/C27H24O2/c1-19(2)29-27(22-15-7-4-8-16-22)24-18-10-12-20-11-9-17-23(25(20)24)26(27,28)21-13-5-3-6-14-21/h3-19,28H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,29,28,26,27,24,25,19,18,15,14,20,21,16,17,12,11,13,10,9,8,6,5,7,4,3,2,1/E:(1,2)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53OOCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s7;s5;s6;s1;s10;s10;s8;s8;s11s14;s12s15;s9;s9;s13;s13;s16;s17;s20;s21;s24s25;s26s27;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264266</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H24O2)]</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">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="0.61286"
                        y3="-0.3189"
                        z3="-1.39046"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.27141"
                        y3="-0.45297"
                        z3="2.21738"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.60013"
                        y3="0.33604"
                        z3="-0.05039"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.54518"
                        y3="-0.52033"
                        z3="0.7632"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0456"
                        y3="1.72525"
                        z3="-0.15514"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.81827"
                        y3="0.28874"
                        z3="0.48849"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4490"
                        y3="1.59445"
                        z3="0.06217"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.96434"
                        y3="0.24451"
                        z3="0.62821"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.58842"
                        y3="-2.00185"
                        z3="0.41895"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.38295"
                        y3="2.65988"
                        z3="-0.10983"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.45933"
                        y3="2.97468"
                        z3="-0.52263"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1621"
                        y3="0.00389"
                        z3="0.7242"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.06083"
                        y3="0.44744"
                        z3="-2.5884"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.83764"
                        y3="3.93055"
                        z3="-0.49794"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.76283"
                        y3="2.34537"
                        z3="0.1331"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.41481"
                        y3="1.22866"
                        z3="1.54442"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.77765"
                        y3="-0.89384"
                        z3="0.39642"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.45428"
                        y3="4.07395"
                        z3="-0.68391"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.12986"
                        y3="1.04879"
                        z3="0.52832"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.28869"
                        y3="-2.45822"
                        z3="-0.72554"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.07836"
                        y3="-2.9451"
                        z3="1.23898"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.57753"
                        y3="0.71761"
                        z3="-2.60315"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.61466"
                        y3="-0.42485"
                        z3="-3.77054"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.65629"
                        y3="1.08555"
                        z3="2.20481"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.01572"
                        y3="-1.03897"
                        z3="1.05572"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.32177"
                        y3="-3.83202"
                        z3="-1.04552"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.04413"
                        y3="-4.32097"
                        z3="0.91952"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.46264"
                        y3="-0.04922"
                        z3="1.96286"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.65455"
                        y3="-4.77096"
                        z3="-0.22379"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.52869"
                        y3="3.13246"
                        z3="-0.69992"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.48127"
                        y3="-0.98738"
                        z3="1.06164"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.22122"
                        y3="0.49917"
                        z3="2.49074"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.51326"
                        y3="1.41124"
                        z3="-2.61436"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.50414"
                        y3="4.78882"
                        z3="-0.64383"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.52829"
                        y3="3.12095"
                        z3="0.01228"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.80096"
                        y3="2.11584"
                        z3="1.73913"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.42893"
                        y3="-1.65246"
                        z3="-0.31066"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.0508"
                        y3="5.05117"
                        z3="-0.97288"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.18755"
                        y3="0.82454"
                        z3="0.70812"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.79324"
                        y3="-1.7327"
                        z3="-1.3714"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.60212"
                        y3="-2.59164"
                        z3="2.13097"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.84749"
                        y3="1.24628"
                        z3="-3.53703"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.89836"
                        y3="1.33972"
                        z3="-1.75049"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.14172"
                        y3="-0.23058"
                        z3="-2.56275"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.88365"
                        y3="0.05904"
                        z3="-4.72728"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.47747"
                        y3="-0.58002"
                        z3="-3.74696"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.1053"
                        y3="-1.4133"
                        z3="-3.72464"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.99166"
                        y3="1.85742"
                        z3="2.90715"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.63145"
                        y3="-1.92532"
                        z3="0.86483"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.86552"
                        y3="-4.17076"
                        z3="-1.93493"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.5600"
                        y3="-5.04008"
                        z3="1.56615"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.42523"
                        y3="-0.16154"
                        z3="2.4746"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.68289"
                        y3="-5.83872"
                        z3="-0.47049"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
               </bondArray>
               <formula concise="C27H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.28769999999975</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/C27H24O2/c1-19(2)29-27(22-15-7-4-8-16-22)24-18-10-12-20-11-9-17-23(25(20)24)26(27,28)21-13-5-3-6-14-21/h3-19,28H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,29,28,26,27,24,25,19,18,15,14,20,21,16,17,12,11,13,10,9,8,6,5,7,4,3,2,1/E:(1,2)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53OOCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s7;s5;s6;s1;s10;s10;s8;s8;s11s14;s12s15;s9;s9;s13;s13;s16;s17;s20;s21;s24s25;s26s27;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;/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-26874.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=000264266-Freq.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 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">000264266</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">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">0.000413 0.000075 0.081553 0.023786</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">-1.515729e-05</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">2777.5370093646</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">C27H24O2</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="0.413686"
                                 y3="-0.10465"
                                 z3="1.425207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.358929"
                                 y3="0.50135"
                                 z3="-2.241688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.076153"
                                 y3="-0.583569"
                                 z3="0.053493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.057275"
                                 y3="0.807917"
                                 z3="-0.824244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.394767"
                                 y3="-1.021187"
                                 z3="0.001275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.414085"
                                 y3="1.230699"
                                 z3="-0.739536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.193895"
                                 y3="0.104115"
                                 z3="-0.357837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.120944"
                                 y3="-1.567307"
                                 z3="-0.466722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.091113"
                                 y3="1.838646"
                                 z3="-0.395237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.621108"
                                 y3="0.099407"
                                 z3="-0.354336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.03658"
                                 y3="-2.213885"
                                 z3="0.342764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.057204"
                                 y3="2.413235"
                                 z3="-1.100899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.004076"
                                 y3="-0.900856"
                                 z3="2.614561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.254636"
                                 y3="-1.136726"
                                 z3="0.010656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.264976"
                                 y3="1.328274"
                                 z3="-0.724912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.792595"
                                 y3="-2.59384"
                                 z3="-1.388308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.475447"
                                 y3="-1.408145"
                                 z3="-0.078076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.474362"
                                 y3="-2.256696"
                                 z3="0.335725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.494181"
                                 y3="2.448347"
                                 z3="-1.076086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.835417"
                                 y3="2.709732"
                                 z3="0.693044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.328411"
                                 y3="1.935798"
                                 z3="-1.078171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.789685"
                                 y3="-2.211348"
                                 z3="2.776266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.21239"
                                 y3="0.058629"
                                 z3="3.793509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.79298"
                                 y3="-3.450999"
                                 z3="-1.900509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.474972"
                                 y3="-2.261376"
                                 z3="-0.58944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.79861"
                                 y3="3.660311"
                                 z3="1.092371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.29245"
                                 y3="2.888595"
                                 z3="-0.679349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.139043"
                                 y3="-3.288634"
                                 z3="-1.502759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.033196"
                                 y3="3.754206"
                                 z3="0.407524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.472317"
                                 y3="-3.109518"
                                 z3="0.624408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.489068"
                                 y3="3.296937"
                                 z3="-1.408557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.284619"
                                 y3="-0.179856"
                                 z3="-2.566695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.084478"
                                 y3="-1.132036"
                                 z3="2.521219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.3488"
                                 y3="-1.204273"
                                 z3="0.030027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.359646"
                                 y3="1.388527"
                                 z3="-0.735962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.248243"
                                 y3="-2.733362"
                                 z3="-1.702982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.72748"
                                 y3="-0.615711"
                                 z3="0.632971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.970898"
                                 y3="-3.195866"
                                 z3="0.605275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.00099"
                                 y3="3.379349"
                                 z3="-1.354817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.112603"
                                 y3="2.629398"
                                 z3="1.234238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.514887"
                                 y3="1.2748"
                                 z3="-1.928589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.463102"
                                 y3="-2.727216"
                                 z3="3.699163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.638157"
                                 y3="-2.897985"
                                 z3="1.926238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.87109"
                                 y3="-2.003532"
                                 z3="2.856103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.084186"
                                 y3="-0.425838"
                                 z3="4.741758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.386955"
                                 y3="0.975593"
                                 z3="3.661754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.276095"
                                 y3="0.347869"
                                 z3="3.862435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.521745"
                                 y3="-4.242093"
                                 z3="-2.609132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.516868"
                                 y3="-2.123959"
                                 z3="-0.278397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.588347"
                                 y3="4.326341"
                                 z3="1.937158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.24323"
                                 y3="2.956191"
                                 z3="-1.220486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.915685"
                                 y3="-3.952321"
                                 z3="-1.899519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.780325"
                                 y3="4.494905"
                                 z3="0.715636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                        </bondArray>
                        <formula concise="C27H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.28769999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H24O2/c1-19(2)29-27(22-15-7-4-8-16-22)24-18-10-12-20-11-9-17-23(25(20)24)26(27,28)21-13-5-3-6-14-21/h3-19,28H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,29,28,26,27,24,25,19,18,15,14,20,21,16,17,12,11,13,10,9,8,6,5,7,4,3,2,1/E:(1,2)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53OOCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s7;s5;s6;s1;s10;s10;s8;s8;s11s14;s12s15;s9;s9;s13;s13;s16;s17;s20;s21;s24s25;s26s27;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2074619 0.1782392 0.1360899</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= 24753 NPrTT= 126934 LenC2= 22040 LenP2D= 68527.</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= 338 RedAO= T EigKep= 3.24D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 326 327 327 327 327 MxSgAt= 53 MxSgA2= 53.</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">-1191.69133510248</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.82028204764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128946945161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.06452082341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244238775763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.09740146892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032880645514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.11800089120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020599422277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12341460580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005413714606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12361134352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196737720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12364090810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029564578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12364858306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007674957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12353475922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000113823835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12356156080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026801575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12355848505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003075753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12356209516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003610109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12356212448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12356212707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12356212745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12356212744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.12356212739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000048</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">-1192.12356213</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">1.185949765604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.328411241013e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.172800903917e+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">IVT=      366004 IEndB=      366004 NGot=   402653184 MDV=   402418403</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418403 LenY=   402303718</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=111</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= 402652312 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 7.14D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 1.60D+02 2.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 8.77D-01 6.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 3.66D-04 1.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 8.87D-08 1.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 9.52D-12 2.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 5.90D-15 3.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 765 with 162 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 293.01 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">344.598 4.603 318.512 -4.733 11.230 215.915</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">658.779 23.614 641.310 -17.209 27.248 393.816</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">PT20018.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T07:27:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-18.76033 -18.75686 -9.97127 -9.97117 -9.94481 -9.92364 -9.91961 -9.91775 -9.91676 -9.91672 -9.91446 -9.91429 -9.91359 -9.91328 -9.91075 -9.91056 -9.90404 -9.90337 -9.90289 -9.90204 -9.90151 -9.89550 -9.89466 -9.89313 -9.89217 -9.89100 -9.88699 -9.87985 -9.87922 -0.93534 -0.91907 -0.81271 -0.77450 -0.76525 -0.75289 -0.74239 -0.70354 -0.68678 -0.68145 -0.67957 -0.67002 -0.66043 -0.65584 -0.62561 -0.61513 -0.58972 -0.56714 -0.55884 -0.55052 -0.53771 -0.53062 -0.52586 -0.50579 -0.49789 -0.46859 -0.46729 -0.46061 -0.45447 -0.44620 -0.43055 -0.42227 -0.41947 -0.40632 -0.39606 -0.39549 -0.39058 -0.38830 -0.38088 -0.37545 -0.37272 -0.36903 -0.36666 -0.36627 -0.35817 -0.35373 -0.35090 -0.34092 -0.33790 -0.33219 -0.32269 -0.31893 -0.31215 -0.30704 -0.30370 -0.30156 -0.30046 -0.29767 -0.29397 -0.28981 -0.28790 -0.27539 -0.26556 -0.24863 -0.23184 -0.22617 -0.22249 -0.21906 -0.21111 -0.20769 -0.20316 -0.19635</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.08081 -0.05012 -0.04429 -0.03622 -0.02583 -0.02349 -0.01931 0.03404 0.05587 0.06811 0.07898 0.09109 0.09577 0.09945 0.10454 0.10598 0.11086 0.11459 0.11611 0.11866 0.12413 0.13012 0.13387 0.13458 0.13753 0.14160 0.14516 0.14685 0.15171 0.15412 0.15976 0.16344 0.16656 0.16855 0.17530 0.18060 0.18099 0.18700 0.19578 0.19875 0.20103 0.20467 0.20956 0.21462 0.21825 0.22155 0.22639 0.23122 0.23305 0.24109 0.24429 0.25059 0.25439 0.25993 0.26461 0.26940 0.27260 0.27488 0.27923 0.28102 0.28617 0.29311 0.29770 0.30528 0.30828 0.31445 0.31648 0.32027 0.32874 0.32935 0.33368 0.33830 0.33972 0.34600 0.34828 0.35087 0.35559 0.36020 0.36289 0.36455 0.36688 0.37196 0.37799 0.38085 0.38142 0.38332 0.38517 0.39003 0.39053 0.39297 0.40454 0.40631 0.40882 0.41670 0.41974 0.42375 0.43267 0.43502 0.44083 0.44229 0.44380 0.44570 0.45649 0.46006 0.46357 0.47945 0.48449 0.48635 0.49050 0.49761 0.49913 0.50637 0.52113 0.52471 0.53059 0.54530 0.55024 0.56508 0.57384 0.58024 0.59132 0.59552 0.60385 0.60770 0.61167 0.61600 0.62460 0.62843 0.63108 0.63989 0.64658 0.65466 0.66079 0.67155 0.68406 0.69263 0.69808 0.70456 0.71286 0.71814 0.73032 0.73522 0.74505 0.75526 0.77115 0.79995 0.80751 0.81858 0.83694 0.85617 0.86603 0.87471 0.89583 0.91569 0.91956 0.93393 0.93436 0.93856 0.94289 0.95174 0.96109 0.97424 0.97808 0.98428 0.99350 0.99672 1.01816 1.02446 1.02985 1.04171 1.05163 1.06654 1.06973 1.07650 1.08642 1.10521 1.11333 1.11852 1.13235 1.13578 1.14019 1.16051 1.16554 1.17305 1.18910 1.20197 1.20360 1.21827 1.23254 1.24740 1.26556 1.28019 1.29984 1.30788 1.32843 1.33647 1.35969 1.38738 1.40705 1.42798 1.43731 1.46813 1.49524 1.51243 1.54854 1.56419 1.86689 1.87459 22.27629 22.38157 22.42227 22.48403 22.50898 22.55379 22.56550 22.57780 22.57938 22.58970 22.62002 22.62481 22.64325 22.64632 22.65358 22.67358 22.69374 22.70163 22.70547 22.72290 22.73718 22.76266 22.77546 22.78566 22.79724 22.81495 22.83264 41.59494 41.61941</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">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 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.291870 -0.444384 -0.010072 -0.087413 0.293607 0.340226 -0.226087 0.436549 0.392405 0.462419 -0.434195 -0.432442 0.026588 -0.445149 -0.447276 -0.442120 -0.350589 -0.244366 -0.223919 -0.362953 -0.378858 -0.673465 -0.694051 -0.248668 -0.253774 -0.256729 -0.244536 -0.244871 -0.248724 0.260061 0.265290 0.353838 0.216211 0.240791 0.239456 0.250896 0.277673 0.225540 0.225153 0.238014 0.281553 0.207817 0.230999 0.223603 0.200996 0.226082 0.222948 0.223631 0.228328 0.222420 0.223361 0.226749 0.223308</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">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 C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.291870 -0.090546 -0.010072 -0.087413 0.293607 0.340226 -0.226087 0.436549 0.392405 0.462419 -0.174134 -0.167152 0.242799 -0.204358 -0.207819 -0.191224 -0.072916 -0.018826 0.001234 -0.124939 -0.097306 -0.011047 -0.044026 -0.025037 -0.025446 -0.034309 -0.021176 -0.018121 -0.025415</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">-8.07846459e-01 -7.28693166e-01 4.69295538e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.44597531e+02 4.60335785e+00 3.18511552e+02 -4.73331057e+00 1.12295556e+01 2.15915439e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.1176 -0.0005 0.0001 0.0006 4.4534 6.6887 22.6778 44.3264 52.6064</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="153">22.5000 44.3112 52.5965 57.3098 64.4907 69.9051 74.8996 89.2637 105.0062 156.3965 176.3139 184.2903 200.3006 206.9821 232.3126 236.9522 244.8481 245.5977 257.3539 268.1433 275.1979 289.2411 297.4516 313.1934 336.0579 385.8925 406.4719 411.5291 431.7218 450.5883 456.4445 467.9587 481.4858 497.8556 512.2962 520.1401 543.4750 589.1562 616.1939 616.8551 636.3972 637.7165 643.0067 665.7741 680.1370 704.1987 709.8571 736.1765 752.2712 774.3951 781.3915 793.0595 796.6283 808.2470 838.4948 842.3519 857.9660 864.8295 886.0003 899.6398 914.4358 919.0685 919.8399 931.2695 937.7987 941.1232 951.0123 960.2069 965.6810 979.7729 982.5872 987.4249 989.3947 990.2944 992.0148 996.9970 1001.4282 1010.3489 1023.0195 1032.0808 1033.7801 1051.2462 1080.0040 1087.4915 1105.6969 1109.2465 1148.1372 1161.6502 1170.8524 1171.3197 1172.0533 1177.8521 1181.3034 1189.7325 1192.6091 1220.4320 1233.1085 1245.9413 1260.9130 1312.1283 1317.6995 1318.6514 1334.8975 1335.3142 1367.0560 1373.0258 1378.5486 1382.1553 1389.6773 1390.8309 1415.4248 1434.3933 1435.2377 1454.0751 1461.4771 1464.6954 1465.7143 1466.7486 1479.9356 1485.0021 1485.4593 1498.6729 1587.3818 1590.5290 1599.8469 1603.7347 1611.3702 1614.7029 1628.4067 2981.0889 2982.7428 2989.2982 3076.1668 3088.4927 3093.1867 3098.3438 3117.9056 3118.9432 3123.5282 3125.0656 3126.8036 3131.4374 3137.4744 3139.3383 3143.9344 3147.8194 3154.2628 3155.6199 3160.3207 3161.0931 3166.3623 3177.0921 3547.8675</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">4.9373 4.1244 2.7444 4.6402 4.7461 3.6932 4.6767 3.8494 3.9444 4.4580 4.0049 4.2930 1.0690 2.7978 3.1205 1.7592 1.9976 3.1362 1.8447 3.7863 5.1756 4.5746 3.9841 3.7408 4.9169 2.6831 2.8718 2.9230 4.0359 4.2111 3.5234 3.3201 3.8228 4.6162 3.8902 6.1276 7.1740 4.2236 6.4001 6.4028 4.8923 5.9650 6.3596 3.8798 5.1870 1.8414 2.1414 1.9727 1.8820 1.3328 3.3295 2.4228 4.2506 3.7415 3.2570 2.6245 1.2517 1.2562 2.3697 2.6167 1.3238 2.7225 1.5237 1.5846 1.3981 1.7091 2.0960 5.4481 5.0029 1.3927 1.3786 1.4095 1.7921 2.7566 5.9399 1.3188 1.3378 4.7779 2.9132 2.1742 2.0717 1.8912 1.7645 1.6395 1.8680 2.4100 2.1395 1.6912 1.0604 1.0705 1.2320 2.0238 1.2801 1.1224 1.1397 1.9694 1.9146 2.1645 2.9076 1.6474 1.3152 1.3623 1.3607 1.6103 2.7660 1.2614 7.5987 8.8487 1.2241 5.6086 1.8159 2.2485 2.2367 1.0542 2.2215 1.5916 2.7099 1.0597 2.1492 2.2810 1.0934 4.3460 6.1174 6.2322 6.7945 7.5535 6.0654 6.0518 7.8243 1.0644 1.0535 1.0364 1.0983 1.0994 1.1004 1.0999 1.0849 1.0846 1.0859 1.0863 1.0877 1.0893 1.0922 1.0931 1.0929 1.0945 1.0965 1.0982 1.0978 1.0974 1.0987 1.0955 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0015 0.0048 0.0045 0.0090 0.0116 0.0106 0.0155 0.0181 0.0256 0.0642 0.0734 0.0859 0.0253 0.0706 0.0992 0.0582 0.0706 0.1115 0.0720 0.1604 0.2309 0.2255 0.2077 0.2162 0.3272 0.2354 0.2795 0.2917 0.4432 0.5037 0.4325 0.4284 0.5222 0.6741 0.6015 0.9767 1.2484 0.8638 1.4318 1.4354 1.1674 1.4293 1.5492 1.0132 1.4137 0.5380 0.6358 0.6299 0.6275 0.4709 1.1978 0.8978 1.5893 1.4401 1.3492 1.0972 0.5429 0.5535 1.0960 1.2478 0.6522 1.3549 0.7596 0.8097 0.7245 0.8919 1.1169 2.9595 2.7488 0.7877 0.7842 0.8097 1.0336 1.5927 3.4440 0.7724 0.7905 2.8736 1.7963 1.3645 1.3044 1.2314 1.2126 1.1424 1.3456 1.7471 1.6617 1.3446 0.8565 0.8653 0.9971 1.6542 1.0525 0.9360 0.9551 1.7283 1.7153 1.9797 2.7236 1.6711 1.3454 1.3957 1.4286 1.6917 3.0457 1.4010 8.5082 9.9596 1.3928 6.3922 2.1435 2.7257 2.7146 1.3132 2.7956 2.0117 3.4300 1.3432 2.7734 2.9637 1.4215 5.7511 9.0820 9.2891 10.2462 11.4462 9.2791 9.2964 12.2243 5.5733 5.5220 5.4563 6.1235 6.1786 6.2034 6.2213 6.2137 6.2164 6.2422 6.2508 6.2657 6.2934 6.3345 6.3470 6.3648 6.3897 6.4274 6.4429 6.4601 6.4609 6.4899 6.5153 7.9051</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="153">0.2509 0.0664 0.0608 0.2118 0.6293 0.3483 0.2171 0.0432 0.3006 3.8688 2.4268 1.4301 0.1357 11.9687 15.3245 47.0798 26.3498 5.0396 13.3512 15.9482 1.0086 39.2751 4.1211 16.6878 14.9297 0.6003 0.0639 0.6204 2.6259 1.3766 2.8040 0.1987 3.7365 2.5046 0.4852 1.1163 4.3993 5.3867 0.4538 0.0510 8.8263 6.4064 11.3886 13.2065 5.4076 53.1186 21.4662 74.9419 39.8093 1.6629 18.4092 42.0881 6.7931 13.7013 2.2827 84.0034 1.4601 0.9457 3.6304 1.8931 0.7857 13.2433 1.8028 0.7573 2.4487 0.6220 12.1800 132.2551 2.2658 0.0706 0.4793 0.9090 0.5191 1.2803 0.0264 0.0286 0.7926 18.3050 1.7993 11.6217 4.7504 1.8920 1.6595 7.9523 71.7742 4.4677 14.0565 33.7362 0.1554 0.3132 0.4832 14.5405 8.4506 4.5284 4.2328 8.0471 9.5740 8.5361 37.5139 18.8901 4.6519 2.4077 20.2399 28.7307 10.2940 24.9341 0.9809 1.5480 24.2254 3.9214 0.2127 11.0706 12.7714 3.7623 0.2890 2.2893 5.5981 12.7963 9.7629 16.5708 20.8632 9.9354 0.2175 0.2876 1.7669 3.5519 2.5074 1.6039 1.1365 23.9120 16.3742 26.7061 23.7789 45.0934 17.4042 38.8910 4.3803 0.0644 0.7687 1.3847 3.9488 14.4547 36.3528 9.0397 30.3838 47.8386 30.0505 36.9797 12.3444 25.8656 13.9213 5.3720 9.0875</array>
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         </module>
      </module>
   </module>
</module>
