<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230331</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.64276"
                        y3="-3.2217"
                        z3="0.28891"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.50021"
                        y3="-0.09807"
                        z3="-2.77364"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.35642"
                        y3="0.60867"
                        z3="1.6651"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.35282"
                        y3="-1.1021"
                        z3="0.64211"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.54161"
                        y3="0.4985"
                        z3="3.42256"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.04385"
                        y3="0.54034"
                        z3="-2.02166"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.96258"
                        y3="-0.09907"
                        z3="-0.49744"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.3481"
                        y3="0.23639"
                        z3="0.51479"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.09165"
                        y3="-1.5547"
                        z3="-0.30479"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.01529"
                        y3="-2.14301"
                        z3="0.62171"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.36736"
                        y3="-1.97473"
                        z3="0.04823"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.21372"
                        y3="0.52122"
                        z3="-1.78517"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.63552"
                        y3="0.86708"
                        z3="0.5234"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.02921"
                        y3="1.98862"
                        z3="-1.54553"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.69439"
                        y3="2.19543"
                        z3="-0.17831"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.51687"
                        y3="-0.82801"
                        z3="0.0664"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.21643"
                        y3="-1.00327"
                        z3="0.58733"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.48821"
                        y3="-1.85254"
                        z3="0.27174"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.79637"
                        y3="-2.79098"
                        z3="-1.00665"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.9547"
                        y3="0.97205"
                        z3="1.74346"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.82662"
                        y3="0.08247"
                        z3="0.37493"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.94439"
                        y3="-1.65414"
                        z3="-1.0005"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.08504"
                        y3="-2.61776"
                        z3="-1.52096"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.14617"
                        y3="3.04586"
                        z3="-2.42203"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.47992"
                        y3="3.46227"
                        z3="0.31977"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.17793"
                        y3="0.19711"
                        z3="3.05199"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.33731"
                        y3="1.0425"
                        z3="-0.71204"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.92345"
                        y3="4.34801"
                        z3="-1.91358"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.59998"
                        y3="4.55094"
                        z3="-0.57714"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.91273"
                        y3="-3.73031"
                        z3="0.77923"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.02707"
                        y3="-2.04443"
                        z3="-1.32525"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.23451"
                        y3="-3.22314"
                        z3="0.78467"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.08202"
                        y3="-1.67305"
                        z3="1.63099"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.85044"
                        y3="-0.37946"
                        z3="1.40199"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.14049"
                        y3="-3.54911"
                        z3="-1.42276"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.55094"
                        y3="1.91691"
                        z3="1.78105"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.88593"
                        y3="1.27598"
                        z3="1.65787"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.33807"
                        y3="0.29756"
                        z3="1.34607"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.10949"
                        y3="-0.96154"
                        z3="0.11097"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.94224"
                        y3="-1.53657"
                        z3="-1.42672"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.42379"
                        y3="-3.24752"
                        z3="-2.3450"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.40216"
                        y3="2.89053"
                        z3="-3.47115"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.22946"
                        y3="3.62685"
                        z3="1.36828"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.50699"
                        y3="0.54974"
                        z3="3.85495"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.06955"
                        y3="-0.8946"
                        z3="2.92577"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.90899"
                        y3="2.05502"
                        z3="-0.60774"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.44231"
                        y3="1.09932"
                        z3="-0.71125"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.01095"
                        y3="5.20014"
                        z3="-2.58995"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.43496"
                        y3="5.56288"
                        z3="-0.20315"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.78549"
                        y3="-4.81414"
                        z3="0.68833"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.72456"
                        y3="-3.3580"
                        z3="0.1462"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.05597"
                        y3="-3.41771"
                        z3="1.81823"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.78015"
                        y3="0.02807"
                        z3="4.24361"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.06891"
                        y3="0.4914"
                        z3="-2.14905"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.24519999999967</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/C22H24N2O6/c1-30-22(29)19(24-20(27)17-7-2-3-8-18(17)21(24)28)14-15-5-4-6-16(13-15)23(9-11-25)10-12-26/h2-8,13,19,25-26H,9-12,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,23,19,22,24,25,20,21,26,27,17,10,11,16,14,15,9,12,13,18,8,7,5,6,2,3,4,1/E:(2,3)(7,8)(9,10)(11,12)(17,18)(20,21)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:54OO1O1O1OONNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s7;s3s7;s12;s13s14;s8;s11s16;s1s4s9;s11;s8;s8;s16;s19s22;s14;s15;s5s20;s6s21;s24;s25s28;s1;s9;s10;s10;s17;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s5;s6;/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-17396.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=000230331.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</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">000230331</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 16 16 16 14 14 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="54">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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="54">0 0 0 0 0 0 2 2 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 16 16 17 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">18 30 12 13 18 26 53 27 54 9 12 13 16 20 21 10 18 31 11 32 33 17 19 14 15 15 24 25 17 22 34 23 35 26 36 37 27 38 39 23 40 41 28 42 29 43 44 45 46 47 29 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.378 1.4532 1.2011 1.2034 1.2033 1.4449 0.9759 1.433 0.9844 1.474 1.4512 1.4431 1.423 1.4851 1.4931 1.5372 1.54 1.1337 1.5063 1.1141 1.1153 1.3983 1.4011 1.4982 1.5035 1.4227 1.3783 1.378 1.4118 1.4155 1.0894 1.3983 1.0854 1.5371 1.1179 1.1144 1.5375 1.1185 1.1134 1.3921 1.0914 1.091 1.4155 1.091 1.4156 1.0905 1.1042 1.1043 1.1043 1.1065 1.3899 1.0915 1.0914 1.095 1.0947 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">18 26 27 9 9 12 16 16 20 7 7 7 10 10 18 9 9 9 11 11 32 10 10 17 2 2 7 3 3 7 12 12 15 13 13 14 8 8 17 11 11 16 1 1 4 11 11 23 8 8 8 26 26 36 8 8 8 27 27 38 16 16 23 19 19 22 14 14 28 15 15 29 5 5 5 20 20 44 6 6 6 21 21 46 24 24 29 25 25 28 1 1 1 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">30 53 54 12 13 13 20 21 21 10 18 31 18 31 31 11 32 33 32 33 33 17 19 19 7 14 14 7 15 15 15 24 24 14 25 25 17 22 22 16 34 34 4 9 9 23 35 35 26 36 37 36 37 37 27 38 39 38 39 39 23 40 40 22 41 41 28 42 42 29 43 43 20 44 45 44 45 45 21 46 47 46 47 47 29 48 48 28 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">116.7415 110.2381 109.7852 121.5284 126.0545 112.3803 118.4556 118.152 113.0091 113.2912 108.6232 107.695 109.5931 109.712 107.7633 111.7469 108.7482 110.0137 110.158 110.632 105.3296 119.2223 120.1733 120.6029 123.4452 131.7583 104.7964 125.4451 129.9127 104.6246 108.9689 129.7251 121.305 109.227 129.6018 121.1711 120.9733 119.8441 118.9387 120.2181 118.8252 120.9506 122.3612 107.3708 130.2589 119.1402 120.6994 120.1604 114.5881 107.7711 109.0017 108.6652 110.0087 106.4739 109.3155 110.5887 111.7433 109.9917 109.4813 105.6646 119.9576 120.506 119.5342 121.1412 119.5009 119.3579 117.6356 121.4809 120.8834 117.6959 121.4675 120.8363 104.4918 108.6845 109.1562 111.7037 112.7587 109.8274 111.0556 109.1592 102.8957 112.1413 111.301 109.8889 121.0843 118.8809 120.0348 121.1076 118.8889 120.0035 102.5238 109.5073 109.5559 112.011 112.1306 110.7791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="136">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">30 30 18 18 18 53 53 53 54 54 54 12 12 12 13 13 13 9 9 13 13 9 9 12 12 20 20 21 21 16 16 16 21 21 21 16 16 16 20 20 20 7 7 7 18 18 18 31 31 31 7 7 10 10 31 31 9 9 32 32 33 33 10 10 19 19 10 10 17 17 2 2 7 7 3 3 7 7 12 12 24 24 12 12 15 15 13 13 14 14 8 8 22 22 8 8 17 17 11 11 35 35 8 8 8 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 16 16 40 40 14 14 42 42 15 15 43 43 24 24 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">18 18 30 30 30 26 26 26 27 27 27 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 11 11 17 17 17 17 19 19 19 19 14 14 14 14 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 17 17 17 17 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 23 23 23 23 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">4 9 50 51 52 20 44 45 21 46 47 10 18 31 10 18 31 2 14 2 14 3 15 3 15 17 22 17 22 26 36 37 26 36 37 27 38 39 27 38 39 11 32 33 11 32 33 11 32 33 1 4 1 4 1 4 17 19 17 19 17 19 16 34 16 34 23 35 23 35 15 24 15 24 14 25 14 25 13 25 13 25 28 42 28 42 29 43 29 43 11 34 11 34 23 40 23 40 22 41 22 41 5 44 45 5 44 45 5 44 45 6 46 47 6 46 47 6 46 47 19 41 19 41 29 48 29 48 28 49 28 49 25 49 25 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">0.0466 -178.9568 179.7574 60.68 -61.0051 -178.8303 61.7885 -57.9818 63.6243 -60.521 -177.2012 141.5078 -96.4643 19.9875 -40.8696 81.1583 -162.3898 -2.2139 177.8766 179.8645 -0.045 3.9397 -177.4664 -178.2517 0.3422 13.503 -172.231 156.0876 -29.6464 73.8566 -165.0625 -49.8916 -70.551 50.5299 165.7008 109.8286 -128.9292 -11.5202 -105.647 15.5952 133.0041 -63.0264 175.1573 60.2748 175.4885 53.6723 -61.2102 57.355 -64.4612 -179.3437 172.83 -6.0668 -62.9171 118.1861 56.4221 -122.4748 105.0707 -75.3828 -133.9285 45.618 -17.8796 161.6669 179.9687 -0.914 0.4241 179.5414 -179.8871 0.1297 -0.3469 179.67 179.8061 0.1695 -0.2951 -179.9318 177.9826 -2.0873 -0.524 179.4061 0.5153 -179.4217 -179.8118 0.2511 179.4922 -0.4414 -0.1056 179.9608 179.876 -0.3279 -0.2011 179.5949 173.9855 -5.1127 -0.3314 -179.4297 -174.2122 5.2425 0.1704 179.625 0.1852 -179.7606 -179.8316 0.2227 87.4855 -155.1916 -30.9373 -33.1024 84.2205 -151.5252 -149.3057 -31.9828 92.2715 -76.881 45.5524 169.116 161.5154 -76.0512 47.5125 45.8278 168.2613 -68.1751 -0.0999 179.8459 -179.5599 0.386 -0.076 -179.9892 179.858 -0.0551 0.0196 179.9528 -179.7778 0.1553 0.1212 -179.8111 -179.9666 0.101</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">298</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 134088 LenC2= 21530 LenP2D= 64872.</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= 348 RedAO= T EigKep= 5.32D-04 NBF= 348</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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 13 out of a maximum of 298</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="156">0.00219 0.00253 0.00293 0.00300 0.00398 0.00550 0.00637 0.00706 0.00804 0.00925 0.00963 0.00995 0.01065 0.01140 0.01383 0.01551 0.01656 0.01718 0.01836 0.01926 0.01978 0.01987 0.01996 0.02049 0.02064 0.02072 0.02095 0.02123 0.02125 0.02147 0.02165 0.02198 0.02219 0.02585 0.03645 0.03893 0.04002 0.04184 0.04375 0.04551 0.04704 0.04737 0.05310 0.05316 0.05430 0.05489 0.05510 0.05822 0.05980 0.06784 0.09141 0.09388 0.09622 0.10187 0.10654 0.10998 0.11718 0.12763 0.12900 0.13014 0.13420 0.13960 0.15719 0.15911 0.15972 0.15999 0.16000 0.16000 0.16000 0.16001 0.16009 0.16032 0.16041 0.16090 0.16714 0.18680 0.20195 0.21605 0.21778 0.22000 0.22001 0.22147 0.22551 0.23107 0.23459 0.23527 0.24181 0.24467 0.24528 0.24634 0.24771 0.24941 0.24985 0.24998 0.25016 0.25185 0.25551 0.25970 0.27028 0.28451 0.29205 0.29701 0.29800 0.30430 0.30947 0.31759 0.31776 0.31897 0.32011 0.32128 0.32156 0.32385 0.32425 0.32771 0.32979 0.33151 0.33220 0.33277 0.33712 0.34234 0.34276 0.34315 0.34607 0.34646 0.34653 0.34692 0.34708 0.34763 0.34788 0.34903 0.35370 0.36174 0.37784 0.38107 0.38720 0.39441 0.39994 0.40542 0.40797 0.40827 0.42261 0.42733 0.43189 0.45042 0.45931 0.45991 0.46908 0.47748 0.47832 0.48783 0.50081 0.50562 0.52294 0.85044 1.02876 1.03781</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.79817792D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00147122 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000083 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="288">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000073 0.000016 0.008220 0.001471</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">-4.170370e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 16 16 17 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">18 30 12 13 18 26 53 27 54 9 12 13 16 20 21 10 18 31 11 32 33 17 19 14 15 15 24 25 17 22 34 23 35 26 36 37 27 38 39 23 40 41 28 42 29 43 44 45 46 47 29 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3927 1.4851 1.2543 1.2571 1.2478 1.4758 0.9892 1.4684 0.9921 1.4641 1.4313 1.4233 1.412 1.4715 1.4826 1.5632 1.5415 1.1087 1.5224 1.1039 1.1026 1.4129 1.4165 1.4951 1.499 1.4152 1.4026 1.4025 1.4311 1.4318 1.0942 1.4121 1.0963 1.5397 1.1062 1.1058 1.5421 1.1056 1.1035 1.4087 1.0933 1.0962 1.4192 1.0944 1.4194 1.0945 1.1114 1.108 1.1123 1.1039 1.4183 1.0952 1.0953 1.0986 1.1027 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-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|-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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">18 26 27 9 9 12 16 16 20 7 7 7 10 10 18 9 9 9 11 11 32 10 10 17 2 2 7 3 3 7 12 12 15 13 13 14 8 8 17 11 11 16 1 1 4 11 11 23 8 8 8 26 26 36 8 8 8 27 27 38 16 16 23 19 19 22 14 14 28 15 15 29 5 5 5 20 20 44 6 6 6 21 21 46 24 24 29 25 25 28 1 1 1 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">30 53 54 12 13 13 20 21 21 10 18 31 18 31 31 11 32 33 32 33 33 17 19 19 7 14 14 7 15 15 15 24 24 14 25 25 17 22 22 16 34 34 4 9 9 23 35 35 26 36 37 36 37 37 27 38 39 38 39 39 23 40 40 22 41 41 28 42 42 29 43 43 20 44 45 44 45 45 21 46 47 46 47 47 29 48 48 28 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">115.5754 109.8606 108.1943 121.8663 126.1305 111.8745 120.7978 122.2744 116.1521 113.8198 109.2396 105.4082 112.6112 108.5244 106.7456 112.1654 106.1532 108.735 110.9228 110.6426 108.0327 119.5641 120.6344 119.8013 124.607 129.7384 105.6545 125.9369 128.5785 105.4766 108.3068 130.1437 121.5486 108.6748 129.9184 121.4068 121.0797 121.5062 117.4084 121.8251 117.5516 120.6217 123.7546 109.7889 126.4327 119.0414 120.4617 120.4963 115.0473 108.5546 109.9545 107.2513 108.9823 106.6973 112.8808 108.0407 109.3758 109.5018 109.6207 107.2543 120.412 120.6287 118.937 121.5047 119.8 118.6903 117.5001 120.8318 121.6682 117.5579 120.8148 121.626 106.5804 110.5151 111.0268 109.266 110.3127 109.1063 112.9229 110.57 105.0394 109.8958 109.8993 108.3224 120.9798 119.6605 119.3597 121.0068 119.6645 119.3285 104.746 110.038 110.0869 111.2798 111.3271 109.2919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">30 30 18 18 18 53 53 53 54 54 54 12 12 12 13 13 13 9 9 13 13 9 9 12 12 20 20 21 21 16 16 16 21 21 21 16 16 16 20 20 20 7 7 7 18 18 18 31 31 31 7 7 10 10 31 31 9 9 32 32 33 33 10 10 19 19 10 10 17 17 2 2 7 7 3 3 7 7 12 12 24 24 12 12 15 15 13 13 14 14 8 8 22 22 8 8 17 17 11 11 35 35 8 8 8 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 16 16 40 40 14 14 42 42 15 15 43 43 24 24 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">18 18 30 30 30 26 26 26 27 27 27 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 11 11 17 17 17 17 19 19 19 19 14 14 14 14 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 17 17 17 17 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 23 23 23 23 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">4 9 50 51 52 20 44 45 21 46 47 10 18 31 10 18 31 2 14 2 14 3 15 3 15 17 22 17 22 26 36 37 26 36 37 27 38 39 27 38 39 11 32 33 11 32 33 11 32 33 1 4 1 4 1 4 17 19 17 19 17 19 16 34 16 34 23 35 23 35 15 24 15 24 14 25 14 25 13 25 13 25 28 42 28 42 29 43 29 43 11 34 11 34 23 40 23 40 22 41 22 41 5 44 45 5 44 45 5 44 45 6 46 47 6 46 47 6 46 47 19 41 19 41 29 48 29 48 28 49 28 49 25 49 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">0.2337 -178.0912 -179.8889 60.411 -60.1078 -171.484 69.8964 -51.3189 53.8891 -69.7081 173.6435 131.4598 -101.7267 12.6498 -53.0057 73.8078 -171.8157 -2.6228 177.296 -178.7373 1.1816 4.1272 -176.8302 -179.9588 -0.9163 -4.7584 174.3556 164.764 -16.1221 83.6858 -156.1719 -39.7938 -86.4513 33.6911 150.0691 101.6435 -137.1223 -20.6847 -88.3782 32.8559 149.2935 -55.5415 -176.837 67.1517 179.4248 58.1294 -57.882 61.4735 -59.8219 -175.8333 -179.8938 1.8372 -52.3963 129.3348 66.5977 -111.6712 104.5068 -75.3581 -136.9797 43.1554 -17.1002 163.0349 -178.9737 1.4856 0.8923 -178.6484 179.3614 -0.9102 -0.5031 179.2252 178.9369 -0.7151 -0.9762 179.3718 179.2699 -0.6956 0.2616 -179.7039 0.4446 -179.5864 -179.8676 0.1014 179.57 -0.3973 -0.0423 179.9904 179.9003 -0.5209 -0.0614 179.5174 178.6698 -1.8033 -0.4792 179.0476 -179.4525 -1.186 -0.3073 177.9592 -0.2792 -179.4577 179.9926 0.8141 72.9192 -167.6468 -47.7052 -47.9379 71.4961 -168.5624 -163.0865 -43.6526 76.289 -63.315 60.6537 179.768 176.2832 -59.7481 59.3663 58.8758 -177.1555 -58.0411 0.6911 179.8785 -177.6044 1.5829 -0.0518 -179.9633 179.9153 0.0037 -0.0327 179.8232 -179.6079 0.248 0.0907 -179.7657 -179.9975</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.642761"
                                 y3="-3.221702"
                                 z3="0.288907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.50021"
                                 y3="-0.098073"
                                 z3="-2.773637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.356416"
                                 y3="0.608666"
                                 z3="1.665096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.352819"
                                 y3="-1.1021"
                                 z3="0.642108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.541607"
                                 y3="0.498499"
                                 z3="3.422561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.043849"
                                 y3="0.540335"
                                 z3="-2.021664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.962583"
                                 y3="-0.099074"
                                 z3="-0.497435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.348098"
                                 y3="0.23639"
                                 z3="0.514794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.091652"
                                 y3="-1.554701"
                                 z3="-0.304787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.015288"
                                 y3="-2.143011"
                                 z3="0.621705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.367361"
                                 y3="-1.974729"
                                 z3="0.048229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.213719"
                                 y3="0.521219"
                                 z3="-1.785169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.635516"
                                 y3="0.867082"
                                 z3="0.523401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.029206"
                                 y3="1.988623"
                                 z3="-1.545527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.694391"
                                 y3="2.195427"
                                 z3="-0.178313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.516874"
                                 y3="-0.828014"
                                 z3="0.066402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.216427"
                                 y3="-1.003271"
                                 z3="0.587331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.48821"
                                 y3="-1.852544"
                                 z3="0.27174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.796368"
                                 y3="-2.790979"
                                 z3="-1.00665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.954695"
                                 y3="0.972051"
                                 z3="1.743463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.826625"
                                 y3="0.082472"
                                 z3="0.374929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.944393"
                                 y3="-1.654135"
                                 z3="-1.000498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.085043"
                                 y3="-2.617763"
                                 z3="-1.520961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.146169"
                                 y3="3.04586"
                                 z3="-2.42203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.479919"
                                 y3="3.462272"
                                 z3="0.319766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.177933"
                                 y3="0.197114"
                                 z3="3.051992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.337312"
                                 y3="1.042502"
                                 z3="-0.712042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.923445"
                                 y3="4.348007"
                                 z3="-1.913579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.599983"
                                 y3="4.550938"
                                 z3="-0.577138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.912727"
                                 y3="-3.730313"
                                 z3="0.779232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.027075"
                                 y3="-2.044427"
                                 z3="-1.325254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.234509"
                                 y3="-3.223138"
                                 z3="0.784665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.082019"
                                 y3="-1.673049"
                                 z3="1.630993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.850439"
                                 y3="-0.379462"
                                 z3="1.40199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.140493"
                                 y3="-3.549114"
                                 z3="-1.422756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.550938"
                                 y3="1.916914"
                                 z3="1.781053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.885926"
                                 y3="1.275984"
                                 z3="1.657873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.338069"
                                 y3="0.297561"
                                 z3="1.346068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.109485"
                                 y3="-0.961536"
                                 z3="0.110965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.942236"
                                 y3="-1.536571"
                                 z3="-1.426716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.423785"
                                 y3="-3.247517"
                                 z3="-2.3450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.402156"
                                 y3="2.890525"
                                 z3="-3.471153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.229458"
                                 y3="3.626852"
                                 z3="1.368275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.506994"
                                 y3="0.549741"
                                 z3="3.854948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.069549"
                                 y3="-0.894601"
                                 z3="2.92577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.908989"
                                 y3="2.055018"
                                 z3="-0.607738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.442313"
                                 y3="1.099322"
                                 z3="-0.711246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.010954"
                                 y3="5.200143"
                                 z3="-2.589954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.434959"
                                 y3="5.562879"
                                 z3="-0.203145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.785485"
                                 y3="-4.814137"
                                 z3="0.688333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.72456"
                                 y3="-3.357998"
                                 z3="0.1462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.055972"
                                 y3="-3.41771"
                                 z3="1.818232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.780147"
                                 y3="0.028073"
                                 z3="4.243614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.068913"
                                 y3="0.491396"
                                 z3="-2.149045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a53" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.24519999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N2O6/c1-30-22(29)19(24-20(27)17-7-2-3-8-18(17)21(24)28)14-15-5-4-6-16(13-15)23(9-11-25)10-12-26/h2-8,13,19,25-26H,9-12,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,23,19,22,24,25,20,21,26,27,17,10,11,16,14,15,9,12,13,18,8,7,5,6,2,3,4,1/E:(2,3)(7,8)(9,10)(11,12)(17,18)(20,21)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:54OO1O1O1OONNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s7;s3s7;s12;s13s14;s8;s11s16;s1s4s9;s11;s8;s8;s16;s19s22;s14;s15;s5s20;s6s21;s24;s25s28;s1;s9;s10;s10;s17;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1869313 0.1062099 0.0874781</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.74408 -14.04923 -14.01245 -10.03174 -10.02923 -10.02732 -9.96804 -9.95136 -9.94980 -9.93893 -9.93845 -9.93572 -9.93443 -9.93417 -9.93303 -9.93249 -9.93240 -9.93150 -9.91535 -9.90355 -9.90251 -9.89354 -9.88608 -9.88564 -9.88316 -1.03755 -1.01428 -1.00451 -0.95553 -0.94626 -0.92668 -0.88450 -0.85741 -0.81634 -0.77504 -0.75139 -0.71418 -0.70967 -0.69336 -0.68360 -0.67823 -0.65452 -0.63326 -0.61647 -0.61117 -0.58179 -0.57458 -0.56159 -0.55868 -0.53428 -0.52964 -0.50776 -0.49935 -0.48416 -0.47850 -0.47213 -0.46294 -0.45225 -0.45073 -0.44098 -0.43779 -0.43670 -0.42469 -0.42016 -0.41840 -0.41528 -0.40655 -0.39975 -0.39886 -0.39031 -0.38817 -0.38616 -0.38566 -0.38319 -0.37995 -0.37115 -0.35949 -0.35620 -0.35251 -0.34738 -0.34664 -0.34359 -0.33759 -0.33170 -0.32982 -0.32450 -0.31661 -0.30832 -0.30376 -0.29105 -0.28760 -0.26490 -0.26422 -0.26254 -0.25903 -0.25019 -0.24743 -0.24606 -0.23373 -0.22867 -0.22645 -0.21505 -0.20868 -0.16121</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.11557 -0.07557 -0.04536 -0.02712 -0.01667 -0.01367 0.01834 0.03261 0.04933 0.06338 0.07806 0.08252 0.08788 0.08959 0.09345 0.09790 0.10523 0.10635 0.10727 0.10847 0.11671 0.12083 0.12277 0.12455 0.12532 0.13185 0.13765 0.13887 0.14654 0.14803 0.15508 0.15716 0.16183 0.16478 0.17073 0.17082 0.17187 0.17571 0.18524 0.18666 0.19017 0.19838 0.20334 0.20551 0.20825 0.21092 0.21507 0.22209 0.22646 0.23528 0.23994 0.24435 0.24591 0.25165 0.25690 0.25827 0.26307 0.26519 0.26596 0.27523 0.27718 0.28080 0.28666 0.29552 0.29816 0.30248 0.30577 0.31354 0.31738 0.32267 0.32533 0.32942 0.33388 0.33997 0.34215 0.34377 0.34495 0.35334 0.35763 0.36007 0.36423 0.36950 0.37547 0.37895 0.38178 0.38604 0.39025 0.39684 0.40204 0.40785 0.41458 0.41785 0.42104 0.42311 0.42925 0.42997 0.43499 0.44027 0.44499 0.45107 0.45868 0.46948 0.47014 0.47936 0.48312 0.49423 0.49872 0.51264 0.51542 0.51882 0.52898 0.54118 0.54638 0.55168 0.55707 0.56508 0.57298 0.57701 0.58683 0.60549 0.60892 0.61986 0.63409 0.63981 0.64332 0.65771 0.66801 0.66909 0.67923 0.68285 0.68887 0.69372 0.70110 0.70744 0.72925 0.74428 0.75202 0.76378 0.76918 0.78244 0.78648 0.79242 0.80240 0.81776 0.82443 0.83871 0.85019 0.85248 0.85981 0.86265 0.87940 0.88727 0.89079 0.89764 0.90383 0.90989 0.91770 0.93005 0.94395 0.94586 0.95636 0.96410 0.97511 0.98425 1.00287 1.00806 1.01116 1.02849 1.04371 1.04839 1.05321 1.05905 1.06599 1.07970 1.08480 1.09761 1.10158 1.10356 1.11911 1.12361 1.13249 1.13408 1.15044 1.16634 1.16815 1.18444 1.19376 1.20147 1.21625 1.22887 1.25524 1.26833 1.27783 1.30163 1.34527 1.36072 1.42618 1.45046 1.45822 1.48184 1.53577 1.55072 1.58300 1.64496 1.68685 1.69619 1.71406 1.74033 1.77957 22.26179 22.34338 22.45730 22.47333 22.48183 22.50689 22.50776 22.56059 22.56820 22.57341 22.58442 22.59947 22.61619 22.62690 22.65580 22.67416 22.68030 22.68040 22.70717 22.76530 22.78489 22.83336 31.52622 31.57956 41.48038 41.50208 41.50445 41.52697 41.55294 41.57675</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                           </atom>
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                                 id="a27"
                                 x3="5.204623"
                                 y3="1.302025"
                                 z3="-0.680632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.623108"
                                 y3="4.231469"
                                 z3="-1.995718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.420501"
                                 y3="4.46007"
                                 z3="-0.610729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.051717"
                                 y3="-3.612541"
                                 z3="1.057233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.116542"
                                 y3="-2.081271"
                                 z3="-1.286648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.226742"
                                 y3="-3.382401"
                                 z3="0.601196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.030149"
                                 y3="-1.915031"
                                 z3="1.599194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.918765"
                                 y3="-0.623598"
                                 z3="1.464225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.144187"
                                 y3="-3.529063"
                                 z3="-1.647337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.548517"
                                 y3="1.847158"
                                 z3="1.770818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.898233"
                                 y3="1.223717"
                                 z3="1.577786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.407609"
                                 y3="0.328187"
                                 z3="1.255711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.198942"
                                 y3="-0.797498"
                                 z3="-0.105584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.926163"
                                 y3="-1.406351"
                                 z3="-1.617036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.418688"
                                 y3="-3.07931"
                                 z3="-2.617362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.99474"
                                 y3="2.731493"
                                 z3="-3.56243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.273534"
                                 y3="3.550334"
                                 z3="1.387392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.491762"
                                 y3="0.855581"
                                 z3="3.869942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.656774"
                                 y3="-0.771896"
                                 z3="3.099904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.913376"
                                 y3="2.283721"
                                 z3="-0.246386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.291469"
                                 y3="1.316571"
                                 z3="-0.873441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.616209"
                                 y3="5.081044"
                                 z3="-2.686825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.262623"
                                 y3="5.483304"
                                 z3="-0.25333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.01307"
                                 y3="-4.7062"
                                 z3="1.153936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.840627"
                                 y3="-3.300706"
                                 z3="0.352729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.223325"
                                 y3="-3.129493"
                                 z3="2.033359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.647453"
                                 y3="-0.287112"
                                 z3="4.28983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.610304"
                                 y3="0.993805"
                                 z3="-1.869587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a53" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.24519999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N2O6/c1-30-22(29)19(24-20(27)17-7-2-3-8-18(17)21(24)28)14-15-5-4-6-16(13-15)23(9-11-25)10-12-26/h2-8,13,19,25-26H,9-12,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,23,19,22,24,25,20,21,26,27,17,10,11,16,14,15,9,12,13,18,8,7,5,6,2,3,4,1/E:(2,3)(7,8)(9,10)(11,12)(17,18)(20,21)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:54OO1O1O1OONNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s7;s3s7;s12;s13s14;s8;s11s16;s1s4s9;s11;s8;s8;s16;s19s22;s14;s15;s5s20;s6s21;s24;s25s28;s1;s9;s10;s10;s17;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1865084 0.1077955 0.0896694</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= 332 332 332 332 332 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 26106 NPrTT= 134088 LenC2= 21610 LenP2D= 65038.</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= 348 RedAO= T EigKep= 5.69D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 330 330 331 332 332 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.22097013804</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.38772643014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166756292107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.56677632561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179049895469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.56352970747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.003246618138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.70243260810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.138902900628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.77289685776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070464249653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78740238480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014505527047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78814102609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000738641286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78823263216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091606067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78823818589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005553738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78839240836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154222464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78840140769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008999330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78839404776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007359928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78840296325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008915486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78840327926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78840328149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78840328162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.78840328173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</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">-1411.78840328</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">1.406342698826e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.227487966908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.444634522272e+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=      386146 IEndB=      386146 NGot=   939524096 MDV=   939276043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276043 LenY=   939154498</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">-2.72440631e-01 4.08389429e-01 1.31970393e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 8 8 8 8 7 7 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">0.014650738 -0.010931298 -0.006289379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019186973 -0.035708188 -0.067549407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016202143 -0.009692158 0.076256186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043771805 0.050502729 0.019834100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020245322 0.008464002 0.000839743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001774198 -0.007193277 -0.026022441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003482954 0.003019785 -0.002006025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005017301 -0.011268332 0.014828984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008272647 0.006427004 -0.009451516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002890799 -0.010650304 0.017891369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006698454 -0.001395896 0.006728216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019797078 0.030047773 0.073905163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020619278 0.007083715 -0.081024818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001884077 -0.013473172 0.013153564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003768818 -0.018059651 -0.009257286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007745251 0.017116676 0.000966554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001170421 0.001905654 0.002201325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040563182 -0.037320182 -0.023230703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002323919 -0.002943858 -0.003647262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011629315 0.006498353 -0.010233637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009518380 0.008981572 0.004093622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008123159 0.000294681 -0.002368479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001962123 -0.008128956 -0.007571582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002052233 0.009028167 -0.012126632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003187934 0.012011598 0.008389422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003486388 0.002424262 0.000206738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013274038 -0.002780148 0.007078905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003737163 0.002496150 -0.017150497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004120400 0.007316656 0.015423772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361394 -0.006618919 -0.000073647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001669532 0.008740081 0.013791047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001363736 0.005513456 -0.005714604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035221 -0.001465353 -0.008684176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001105659 -0.001116687 0.001871150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004934475 -0.005243747 -0.002068168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003764686 -0.007611666 0.002533006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006753481 -0.000769145 0.000008341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007660935 0.000360046 -0.005411882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002808449 0.005834123 -0.000134003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000629151 -0.000443716 -0.001481439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001808216 -0.001787651 -0.002618095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000593872 -0.001088567 -0.002202090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000633257 -0.000319616 0.002873344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007526068 0.000571043 -0.000558080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007107774 -0.001628194 -0.003961149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000307296 0.003200304 0.008023262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000896719 0.002101268 0.004936062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029684 0.002618158 -0.000923513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000219536 0.002845344 0.000120824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005565154 -0.003567728 0.002170850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006482308 0.000426892 -0.000672826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004384920 0.000131605 0.005158749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004806647 -0.005412415 0.010042347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005451553 0.000657725 -0.000893308</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081024818</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016078318</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81702510231</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81699697714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028125172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81739777969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400802550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81739653880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001240891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81739922367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002684876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81740555702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006333348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81740684190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001284880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81740686580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81740686637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81740686659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81740686672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</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">-1411.81740687</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.405114184839e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.210736855707e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.436962542722e+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=      386146 IEndB=      386146 NGot=   939524096 MDV=   939276043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276043 LenY=   939154498</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string" dictRef="x:label" size="348">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 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 V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="348">-18.817560 -18.772879 -18.770762 -18.770454 -18.769104 -18.749804 -14.059905 -14.017684 -10.037175 -10.030113 -10.029264 -9.970830 -9.957185 -9.952576 -9.943707 -9.942258 -9.941804 -9.939011 -9.938557 -9.938121 -9.937471 -9.936915 -9.936879 -9.923905 -9.908730 -9.907314 -9.897009 -9.891316 -9.890106 -9.886791 -1.019246 -0.989002 -0.971106 -0.941518 -0.934065 -0.918148 -0.890679 -0.861028 -0.813170 -0.769995 -0.751057 -0.710289 -0.708678 -0.697294 -0.686257 -0.676822 -0.654678 -0.635902 -0.621601 -0.612305 -0.583764 -0.576394 -0.564748 -0.563666 -0.536301 -0.529027 -0.507720 -0.499904 -0.482402 -0.478633 -0.470324 -0.459588 -0.451326 -0.446441 -0.442946 -0.436526 -0.430816 -0.424165 -0.420020 -0.419336 -0.413389 -0.407138 -0.400358 -0.397789 -0.390212 -0.385753 -0.384435 -0.381029 -0.376351 -0.375573 -0.361791 -0.357679 -0.355491 -0.351570 -0.348597 -0.344293 -0.340757 -0.336979 -0.335101 -0.333843 -0.326688 -0.316128 -0.311205 -0.304844 -0.292131 -0.289340 -0.271557 -0.266898 -0.259284 -0.256635 -0.249524 -0.246242 -0.244561 -0.235583 -0.228327 -0.226904 -0.214133 -0.212052 -0.160040 -0.123194 -0.079459 -0.056040 -0.030095 -0.022672 -0.015340 0.009604 0.028445 0.035221 0.054316 0.071496 0.081562 0.086256 0.087443 0.092703 0.096769 0.099009 0.105262 0.106023 0.108187 0.113096 0.114903 0.121183 0.121472 0.125858 0.130502 0.133914 0.135467 0.137547 0.143519 0.146176 0.152526 0.157506 0.158551 0.163222 0.165918 0.168585 0.174031 0.177384 0.181291 0.186848 0.189452 0.194175 0.198171 0.202411 0.205294 0.211952 0.217854 0.221832 0.229192 0.231708 0.234917 0.238892 0.247047 0.256158 0.256698 0.258312 0.258974 0.264590 0.271673 0.273173 0.277327 0.283520 0.287055 0.293384 0.297200 0.303081 0.307106 0.313450 0.316355 0.321743 0.325264 0.328982 0.330015 0.334669 0.338742 0.342333 0.347361 0.351180 0.353485 0.359958 0.360695 0.367779 0.374501 0.375832 0.377999 0.380826 0.386585 0.392949 0.398560 0.407014 0.409298 0.413070 0.419584 0.425247 0.429183 0.430534 0.432803 0.442742 0.448708 0.453470 0.460431 0.464866 0.469804 0.473419 0.477057 0.487134 0.492479 0.507089 0.510660 0.511730 0.525172 0.527147 0.531053 0.544631 0.561489 0.567628 0.572062 0.579705 0.597487 0.599765 0.609397 0.619065 0.622933 0.643722 0.646438 0.650719 0.657514 0.672779 0.676384 0.682964 0.689231 0.708389 0.710050 0.717485 0.739149 0.742848 0.755090 0.760143 0.774914 0.777044 0.795536 0.800426 0.811344 0.819878 0.836850 0.842459 0.853817 0.856972 0.863527 0.877647 0.883769 0.891649 0.896914 0.902805 0.911120 0.913801 0.919365 0.933187 0.939440 0.950847 0.958464 0.969986 0.979968 0.988736 1.000157 1.007078 1.021178 1.028491 1.037614 1.041266 1.044792 1.056331 1.066356 1.070845 1.085979 1.091464 1.102788 1.111369 1.118466 1.125330 1.145243 1.147704 1.158578 1.175659 1.180426 1.189620 1.196957 1.203848 1.236012 1.258120 1.271673 1.278379 1.289592 1.328351 1.352699 1.420839 1.431060 1.447659 1.452143 1.531137 1.546650 1.582438 1.643986 1.649298 1.675956 1.694226 1.747289 1.767804 22.253762 22.338063 22.441435 22.467922 22.483278 22.495297 22.499077 22.554451 22.558678 22.569678 22.580102 22.592970 22.606997 22.627031 22.646447 22.665213 22.669667 22.673498 22.689592 22.751170 22.771216 22.812494 31.522204 31.570261 41.464858 41.487089 41.494918 41.523908 41.553135 41.570149</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="348">29.115873 29.116930 29.116666 29.116794 29.119316 29.119022 22.043728 22.047309 15.956202 15.955326 15.955484 15.957153 15.958443 15.959936 15.956856 15.950971 15.950797 15.959925 15.954684 15.954744 15.956206 15.956230 15.957482 15.957208 15.955014 15.955635 15.955530 15.952771 15.954382 15.954446 2.481521 2.392772 2.660915 2.823172 2.532221 2.506633 2.206240 1.864977 1.539294 1.493273 1.532294 1.667627 1.630100 1.569216 1.628027 1.613694 1.663631 1.674681 1.915916 1.577357 1.579568 1.561048 1.573466 1.590765 1.563358 1.427970 1.602906 1.499518 1.352576 1.434634 1.459681 1.340314 1.333376 1.237669 1.458821 1.650749 1.333712 1.398285 1.340064 1.710546 1.326088 1.808069 1.374737 1.482443 1.703542 1.633464 1.445503 1.604411 1.896578 1.381350 1.408880 1.497322 1.535255 1.351101 1.507871 1.381311 1.255209 1.427144 1.465386 1.381534 1.482243 1.378545 1.775386 1.502783 1.999811 1.501912 2.038865 2.292792 1.779878 1.257105 1.407108 1.896374 2.293668 2.228403 2.166292 2.426722 1.548379 1.844322 1.625656 1.922497 1.553634 2.236723 1.450758 1.723094 1.575052 2.163966 1.475551 2.060684 1.476039 1.338188 1.413317 1.520992 1.460428 1.356291 1.387490 1.816634 1.482521 1.538943 1.514269 1.551498 1.513310 1.356198 1.386584 1.352036 1.242595 1.419549 1.502976 1.441277 1.552881 1.580350 1.648476 1.536004 1.713227 1.263549 1.420098 1.345494 1.632848 1.565132 1.775598 1.469774 1.478445 1.957346 1.501103 1.588978 1.450156 1.592663 1.519205 1.434641 1.419756 1.646044 1.339255 1.586638 1.547826 1.455059 1.785241 1.516445 1.464599 1.402730 1.805425 1.466142 1.644125 1.657120 1.833799 1.499904 1.584433 1.709267 1.792763 1.540369 1.581505 1.878080 1.974514 1.881722 2.068698 1.853005 1.846900 2.108026 1.692335 2.020020 1.887148 1.673068 1.704907 1.869528 1.915327 1.954276 1.953279 1.991209 1.858392 2.016401 1.866556 1.935942 1.819657 2.092435 2.004549 2.101466 2.052518 2.311530 2.161570 1.769340 1.957040 1.694952 2.284660 1.982621 1.934757 1.898396 1.982166 2.012865 2.349489 1.917668 2.201066 2.202466 2.123401 2.441681 2.686702 2.222336 2.044528 2.191577 2.189448 2.073757 2.252932 3.062128 2.306767 2.942635 2.224704 2.491053 2.706692 2.343688 2.164085 2.410712 2.403178 2.200799 2.580875 2.322073 2.370561 2.466407 2.613787 2.589775 2.589142 2.428213 2.529105 2.597171 2.533314 2.531238 2.647338 2.663768 2.676227 2.727719 2.788341 2.848559 2.730356 2.740209 2.746433 2.874131 2.834394 2.893116 2.839732 2.800314 2.814092 2.885422 2.797256 2.990806 2.950975 2.886223 2.920224 2.877628 3.020975 2.832513 2.823519 2.787808 2.769888 2.827715 2.808432 2.723699 2.710416 2.845440 2.646559 2.738621 2.754595 2.715058 2.841118 2.907891 2.725753 2.893540 2.873774 2.703541 2.888246 2.853583 2.822055 2.746529 3.088354 2.879582 2.769446 2.899968 3.127113 2.991145 2.983645 2.997063 2.945062 2.961596 3.073902 3.150389 4.080945 4.064017 4.813481 4.917436 4.495614 5.167131 5.303883 5.270642 57.410823 57.407854 57.405488 57.406171 57.407741 57.405107 57.391121 57.406975 57.404150 57.405642 57.402877 57.393101 57.397969 57.399162 57.388820 57.399274 57.396482 57.393709 57.385148 57.400299 57.386602 57.386158 80.074067 80.070042 105.852755 105.852180 105.849689 105.842635 105.839972 105.840460</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.405114184839D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14166S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 14:01:48 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.24519999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N2O6/c1-30-22(29)19(24-20(27)17-7-2-3-8-18(17)21(24)28)14-15-5-4-6-16(13-15)23(9-11-25)10-12-26/h2-8,13,19,25-26H,9-12,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,23,19,22,24,25,20,21,26,27,17,10,11,16,14,15,9,12,13,18,8,7,5,6,2,3,4,1/E:(2,3)(7,8)(9,10)(11,12)(17,18)(20,21)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:54OO1O1O1OONNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s7;s3s7;s12;s13s14;s8;s11s16;s1s4s9;s11;s8;s8;s16;s19s22;s14;s15;s5s20;s6s21;s24;s25s28;s1;s9;s10;s10;s17;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s5;s6;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230331</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-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">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H24N2O6)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="-3.71732"
                        y3="-3.2325"
                        z3="0.52765"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.26765"
                        y3="-0.23477"
                        z3="-2.83873"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.54097"
                        y3="0.54609"
                        z3="1.75356"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.38165"
                        y3="-0.99958"
                        z3="0.55501"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.50057"
                        y3="0.24856"
                        z3="3.47135"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.58609"
                        y3="1.11739"
                        z3="-1.99959"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.91963"
                        y3="-0.1960"
                        z3="-0.48527"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.41422"
                        y3="0.09275"
                        z3="0.61795"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.11614"
                        y3="-1.63125"
                        z3="-0.27338"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.98525"
                        y3="-2.3057"
                        z3="0.56914"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.39414"
                        y3="-2.07559"
                        z3="-0.03248"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.03838"
                        y3="0.39975"
                        z3="-1.78131"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.68659"
                        y3="0.77754"
                        z3="0.52653"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.83657"
                        y3="1.86625"
                        z3="-1.57126"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.6325"
                        y3="2.09345"
                        z3="-0.18937"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.56546"
                        y3="-0.86782"
                        z3="0.0258"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.26703"
                        y3="-1.13792"
                        z3="0.56345"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.51905"
                        y3="-1.86982"
                        z3="0.31909"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.80782"
                        y3="-2.78985"
                        z3="-1.18363"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.94806"
                        y3="0.91846"
                        z3="1.74321"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.86194"
                        y3="0.16869"
                        z3="0.30745"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.95914"
                        y3="-1.5950"
                        z3="-1.14306"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.08932"
                        y3="-2.54008"
                        z3="-1.72159"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.83589"
                        y3="2.92061"
                        z3="-2.49631"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.42255"
                        y3="3.38484"
                        z3="0.31578"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.06508"
                        y3="0.25769"
                        z3="3.12901"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.20462"
                        y3="1.30202"
                        z3="-0.68063"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.62311"
                        y3="4.23147"
                        z3="-1.99572"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.4205"
                        y3="4.46007"
                        z3="-0.61073"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.05172"
                        y3="-3.61254"
                        z3="1.05723"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.11654"
                        y3="-2.08127"
                        z3="-1.28665"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.22674"
                        y3="-3.3824"
                        z3="0.6012"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.03015"
                        y3="-1.91503"
                        z3="1.59919"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.91877"
                        y3="-0.6236"
                        z3="1.46423"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.14419"
                        y3="-3.52906"
                        z3="-1.64734"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.54852"
                        y3="1.84716"
                        z3="1.77082"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.89823"
                        y3="1.22372"
                        z3="1.57779"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.40761"
                        y3="0.32819"
                        z3="1.25571"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.19894"
                        y3="-0.7975"
                        z3="-0.10558"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.92616"
                        y3="-1.40635"
                        z3="-1.61704"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.41869"
                        y3="-3.07931"
                        z3="-2.61736"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.99474"
                        y3="2.73149"
                        z3="-3.56243"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.27353"
                        y3="3.55033"
                        z3="1.38739"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.49176"
                        y3="0.85558"
                        z3="3.86994"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.65677"
                        y3="-0.7719"
                        z3="3.0999"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.91338"
                        y3="2.28372"
                        z3="-0.24639"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.29147"
                        y3="1.31657"
                        z3="-0.87344"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.61621"
                        y3="5.08104"
                        z3="-2.68683"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.26262"
                        y3="5.4833"
                        z3="-0.25333"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.01307"
                        y3="-4.7062"
                        z3="1.15394"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.84063"
                        y3="-3.30071"
                        z3="0.35273"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.22332"
                        y3="-3.12949"
                        z3="2.03336"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.64745"
                        y3="-0.28711"
                        z3="4.28983"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.6103"
                        y3="0.99381"
                        z3="-1.86959"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.24519999999967</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/C22H24N2O6/c1-30-22(29)19(24-20(27)17-7-2-3-8-18(17)21(24)28)14-15-5-4-6-16(13-15)23(9-11-25)10-12-26/h2-8,13,19,25-26H,9-12,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,23,19,22,24,25,20,21,26,27,17,10,11,16,14,15,9,12,13,18,8,7,5,6,2,3,4,1/E:(2,3)(7,8)(9,10)(11,12)(17,18)(20,21)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:54OO1O1O1OONNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s7;s3s7;s12;s13s14;s8;s11s16;s1s4s9;s11;s8;s8;s16;s19s22;s14;s15;s5s20;s6s21;s24;s25s28;s1;s9;s10;s10;s17;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s5;s6;/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-18351.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=000230331-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=7GB</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">000230331</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 16 16 16 14 14 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="54">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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="54">0 0 0 0 0 0 2 2 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000182 0.000051 0.069266 0.023545</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">-1.643778e-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">2956.8427370992</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">816</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H24N2O6</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="-4.198483"
                                 y3="-2.679433"
                                 z3="0.123074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.589755"
                                 y3="1.021346"
                                 z3="-2.354155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.310373"
                                 y3="0.191168"
                                 z3="2.106888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.471429"
                                 y3="-0.506007"
                                 z3="0.916608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.729751"
                                 y3="-1.424686"
                                 z3="2.774313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.442036"
                                 y3="1.128811"
                                 z3="-2.133868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.018922"
                                 y3="0.259902"
                                 z3="-0.173393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.36745"
                                 y3="-0.517002"
                                 z3="0.192348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.433523"
                                 y3="-1.129221"
                                 z3="-0.378112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.357835"
                                 y3="-2.178967"
                                 z3="0.051513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.022645"
                                 y3="-1.950425"
                                 z3="-0.643231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.157767"
                                 y3="1.248876"
                                 z3="-1.198761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.530425"
                                 y3="0.819685"
                                 z3="1.040621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.692755"
                                 y3="2.53172"
                                 z3="-0.587593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.323404"
                                 y3="2.276518"
                                 z3="0.75454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.316765"
                                 y3="-1.118554"
                                 z3="-0.534244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.048211"
                                 y3="-1.37472"
                                 z3="0.076581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.794079"
                                 y3="-1.35972"
                                 z3="0.308809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.153871"
                                 y3="-2.30661"
                                 z3="-2.002792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.155771"
                                 y3="-0.041101"
                                 z3="1.568579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.771266"
                                 y3="-0.53514"
                                 z3="-0.284155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.469814"
                                 y3="-1.478596"
                                 z3="-1.911537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.402356"
                                 y3="-2.067215"
                                 z3="-2.617607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.602008"
                                 y3="3.816922"
                                 z3="-1.142049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.851973"
                                 y3="3.29961"
                                 z3="1.589993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.290452"
                                 y3="-1.119577"
                                 z3="2.659221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.204907"
                                 y3="0.799761"
                                 z3="-0.923047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.124949"
                                 y3="4.859377"
                                 z3="-0.305436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.756501"
                                 y3="4.604687"
                                 z3="1.040254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.521613"
                                 y3="-3.031519"
                                 z3="0.698285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.605691"
                                 y3="-1.227542"
                                 z3="-1.468945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.77317"
                                 y3="-3.168228"
                                 z3="-0.208277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.238522"
                                 y3="-2.135815"
                                 z3="1.14675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.878477"
                                 y3="-1.134649"
                                 z3="1.130506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.665714"
                                 y3="-2.765612"
                                 z3="-2.568001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.904011"
                                 y3="0.743397"
                                 z3="1.788771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.161516"
                                 y3="0.435096"
                                 z3="1.654469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.42331"
                                 y3="-0.759756"
                                 z3="0.580015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.899994"
                                 y3="-1.353766"
                                 z3="-1.01282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.405506"
                                 y3="-1.276034"
                                 z3="-2.439571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.549833"
                                 y3="-2.329803"
                                 z3="-3.671633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.890678"
                                 y3="4.001012"
                                 z3="-2.181468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.576409"
                                 y3="3.092879"
                                 z3="2.628872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.898854"
                                 y3="-0.720633"
                                 z3="3.619769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.713597"
                                 y3="-2.023321"
                                 z3="2.379788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.125694"
                                 y3="1.620199"
                                 z3="-0.176235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.255452"
                                 y3="0.733412"
                                 z3="-1.255575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.040457"
                                 y3="5.876776"
                                 z3="-0.701942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.395336"
                                 y3="5.430145"
                                 z3="1.663026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.658829"
                                 y3="-4.093876"
                                 z3="0.454348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.309805"
                                 y3="-2.41079"
                                 z3="0.240689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.516161"
                                 y3="-2.867913"
                                 z3="1.788611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.861096"
                                 y3="-2.208254"
                                 z3="3.363552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.476138"
                                 y3="1.098431"
                                 z3="-1.909262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a53" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.24519999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N2O6/c1-30-22(29)19(24-20(27)17-7-2-3-8-18(17)21(24)28)14-15-5-4-6-16(13-15)23(9-11-25)10-12-26/h2-8,13,19,25-26H,9-12,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,23,19,22,24,25,20,21,26,27,17,10,11,16,14,15,9,12,13,18,8,7,5,6,2,3,4,1/E:(2,3)(7,8)(9,10)(11,12)(17,18)(20,21)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:54OO1O1O1OONNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s7;s3s7;s12;s13s14;s8;s11s16;s1s4s9;s11;s8;s8;s16;s19s22;s14;s15;s5s20;s6s21;s24;s25s28;s1;s9;s10;s10;s17;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1865084 0.1077955 0.0896694</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= 26106 NPrTT= 134088 LenC2= 21610 LenP2D= 65038.</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= 348 RedAO= T EigKep= 5.69D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 329 329 329 330 331 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.24841303172</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.39692893776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148515906035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.56998679455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173057856791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.51818198725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.051804807305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.73680382422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.218621836976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.79932662259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062522798365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81582417076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016497548178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81697562213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001151451364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81718769771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212075580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81719555269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007854984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81741219252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216639828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81741891030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006717781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81741001560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008894704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81742318759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013171990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81742357989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000392306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81742358929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81742359010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81742359017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1411.81742359021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1411.81742359</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.405114047310e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.210736747623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.436962539623e+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=      386722 IEndB=      386722 NGot=   939524096 MDV=   939275467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939275467 LenY=   939153922</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523204 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= 700000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 6.03D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 3.47D+02 4.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 9.28D-01 8.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 6.11D-04 1.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 7.90D-08 2.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 8.84D-12 2.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 3.99D-15 3.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 784 with 165 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 269.59 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">275.988 39.772 276.171 18.676 10.259 256.616</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">445.197 83.154 496.542 73.823 27.774 600.448</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">PT13358.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 14:57:46 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-18.81756 -18.77287 -18.77075 -18.77045 -18.76910 -18.74980 -14.05989 -14.01769 -10.03717 -10.03011 -10.02925 -9.97083 -9.95719 -9.95258 -9.94372 -9.94226 -9.94181 -9.93901 -9.93855 -9.93812 -9.93747 -9.93692 -9.93689 -9.92390 -9.90874 -9.90731 -9.89702 -9.89133 -9.89012 -9.88680 -1.01924 -0.98900 -0.97110 -0.94151 -0.93407 -0.91815 -0.89067 -0.86103 -0.81317 -0.77000 -0.75106 -0.71029 -0.70868 -0.69730 -0.68626 -0.67683 -0.65468 -0.63591 -0.62160 -0.61231 -0.58376 -0.57640 -0.56475 -0.56366 -0.53630 -0.52903 -0.50772 -0.49991 -0.48240 -0.47863 -0.47032 -0.45959 -0.45132 -0.44644 -0.44295 -0.43653 -0.43082 -0.42417 -0.42002 -0.41934 -0.41339 -0.40714 -0.40036 -0.39779 -0.39021 -0.38575 -0.38444 -0.38103 -0.37635 -0.37557 -0.36179 -0.35768 -0.35549 -0.35157 -0.34860 -0.34429 -0.34076 -0.33698 -0.33510 -0.33384 -0.32669 -0.31613 -0.31120 -0.30485 -0.29213 -0.28934 -0.27156 -0.26690 -0.25928 -0.25663 -0.24953 -0.24624 -0.24455 -0.23558 -0.22833 -0.22690 -0.21414 -0.21206 -0.16004</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.12319 -0.07947 -0.05604 -0.03012 -0.02267 -0.01534 0.00961 0.02844 0.03522 0.05431 0.07151 0.08156 0.08626 0.08744 0.09270 0.09677 0.09901 0.10526 0.10605 0.10818 0.11309 0.11490 0.12119 0.12147 0.12585 0.13049 0.13391 0.13546 0.13755 0.14352 0.14618 0.15252 0.15750 0.15855 0.16323 0.16592 0.16859 0.17404 0.17739 0.18129 0.18681 0.18945 0.19418 0.19817 0.20243 0.20526 0.21195 0.21784 0.22181 0.22917 0.23170 0.23491 0.23888 0.24701 0.25613 0.25669 0.25829 0.25898 0.26459 0.27167 0.27317 0.27732 0.28350 0.28706 0.29341 0.29716 0.30307 0.30712 0.31344 0.31634 0.32172 0.32528 0.32899 0.33001 0.33469 0.33875 0.34234 0.34737 0.35119 0.35349 0.35994 0.36068 0.36776 0.37446 0.37585 0.37800 0.38077 0.38658 0.39294 0.39854 0.40700 0.40923 0.41304 0.41964 0.42525 0.42922 0.43055 0.43280 0.44276 0.44875 0.45345 0.46044 0.46487 0.46982 0.47344 0.47702 0.48714 0.49246 0.50709 0.51069 0.51173 0.52520 0.52716 0.53106 0.54462 0.56150 0.56763 0.57206 0.57968 0.59748 0.59977 0.60940 0.61907 0.62291 0.64372 0.64644 0.65073 0.65748 0.67280 0.67638 0.68297 0.68923 0.70838 0.71006 0.71750 0.73914 0.74287 0.75509 0.76013 0.77491 0.77703 0.79554 0.80042 0.81134 0.81988 0.83685 0.84247 0.85382 0.85697 0.86354 0.87764 0.88377 0.89166 0.89691 0.90280 0.91112 0.91381 0.91935 0.93320 0.93945 0.95084 0.95847 0.97003 0.97994 0.98873 1.00010 1.00706 1.02115 1.02846 1.03762 1.04126 1.04472 1.05633 1.06637 1.07081 1.08596 1.09146 1.10270 1.11135 1.11847 1.12533 1.14524 1.14769 1.15861 1.17565 1.18040 1.18964 1.19693 1.20386 1.23605 1.25811 1.27164 1.27837 1.28957 1.32834 1.35269 1.42082 1.43106 1.44766 1.45214 1.53115 1.54661 1.58243 1.64399 1.64931 1.67596 1.69424 1.74731 1.76782 22.25376 22.33805 22.44144 22.46792 22.48327 22.49529 22.49908 22.55446 22.55868 22.56967 22.58010 22.59296 22.60699 22.62703 22.64644 22.66521 22.66966 22.67350 22.68959 22.75116 22.77121 22.81248 31.52222 31.57026 41.46486 41.48709 41.49492 41.52391 41.55314 41.57016</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O O O N N 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="54">-0.269271 -0.198981 -0.212969 -0.210512 -0.468943 -0.438916 -0.259554 -0.189460 -0.153083 -0.639387 0.565607 0.102429 0.117438 0.182428 0.203677 0.421976 -0.585840 0.237820 -0.451991 -0.427061 -0.440775 -0.417401 -0.241225 -0.354997 -0.366008 -0.303362 -0.298187 -0.212084 -0.210464 -0.498369 0.293529 0.248142 0.252859 0.252991 0.232962 0.238469 0.229359 0.273009 0.232149 0.267131 0.220655 0.270503 0.268168 0.200379 0.227541 0.182595 0.217482 0.239344 0.238230 0.235594 0.245440 0.246144 0.350457 0.354333</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O O N N 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="30">-0.269271 -0.198981 -0.212969 -0.210512 -0.118486 -0.084582 -0.259554 -0.189460 0.140446 -0.138387 0.565607 0.102429 0.117438 0.182428 0.203677 0.421976 -0.332850 0.237820 -0.219029 0.040767 0.064383 -0.150271 -0.020571 -0.084494 -0.097839 0.124557 0.101890 0.027260 0.027766 0.228809</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.21540930e-01 -1.07063645e-01 1.45017445e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.75988433e+02 3.97719306e+01 2.76170989e+02 1.86756967e+01 1.02585538e+01 2.56615886e+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">-4.5461 -0.0002 0.0003 0.0005 2.2103 4.7642 11.7368 14.8321 27.0985</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">11.5416 14.7985 27.0748 30.7217 38.0903 51.7000 54.5359 61.1838 69.9357 84.1983 97.1339 102.3025 104.7762 115.2242 128.0835 140.5069 148.1542 167.1115 181.8988 185.7535 214.0905 224.9338 244.1323 251.3158 269.0236 284.5213 290.1521 318.2713 344.5203 345.9360 351.6354 399.5664 412.8927 420.2715 430.3299 445.0826 454.6710 464.3839 469.9062 519.1352 524.4153 538.8329 549.3645 560.3324 595.9833 602.4274 645.3123 658.3879 682.7890 687.4482 698.8731 707.7148 714.0974 732.3307 780.7808 788.8002 796.2221 807.4300 837.0405 838.1251 857.8509 860.9107 870.6764 887.5160 891.6718 907.6156 913.4165 930.4102 953.2810 965.0705 975.0034 976.4511 987.3965 999.0219 1006.4543 1012.7501 1029.0506 1033.1680 1053.1808 1059.0348 1070.0833 1077.1373 1094.5660 1108.1558 1113.8679 1147.9273 1150.1124 1156.8576 1168.1712 1172.6982 1179.9594 1189.0399 1193.1923 1199.2368 1213.5431 1221.3634 1226.0047 1248.5730 1271.9465 1284.3075 1291.4398 1315.3272 1322.5385 1338.7828 1345.0555 1348.8508 1356.5031 1365.1882 1371.8099 1378.4995 1392.3248 1394.8814 1416.7679 1422.1293 1450.2755 1453.1724 1453.8392 1455.6475 1463.6247 1465.5706 1467.6911 1471.1113 1477.0642 1486.9792 1498.8774 1584.1746 1616.0828 1618.4003 1619.1116 1628.1618 1649.5926 1680.1772 2948.3496 2949.1240 2997.4970 3000.1154 3007.9736 3010.2353 3023.1119 3027.5861 3055.3781 3065.5113 3075.9509 3091.6274 3111.9406 3120.5821 3139.4217 3141.4036 3150.8706 3153.0857 3153.2711 3164.6201 3166.1025 3174.7132 3544.1422 3576.8796</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">5.9022 5.7335 5.3705 6.4347 5.2480 5.1591 5.7938 4.7027 5.3933 4.6440 3.1815 1.2165 5.3592 3.0346 4.2109 5.2026 6.2856 5.0146 6.7605 3.7608 4.0871 4.9955 6.5316 4.5019 1.3144 3.0187 2.8443 6.3165 3.2879 5.9366 7.6678 3.1959 2.4801 1.1792 3.8538 2.4916 4.8767 2.5948 2.9101 4.4305 6.7112 3.1425 4.1338 3.1028 6.0806 7.6591 4.4492 4.8077 5.3014 5.8970 2.8077 3.7637 2.9419 3.9768 1.6604 5.1960 1.7219 3.2418 2.8531 2.6555 3.8254 2.4507 1.5010 2.0775 5.2536 1.4017 1.8771 2.7059 3.6725 1.3955 1.4141 3.4402 3.2178 3.1324 1.3466 2.3160 3.0076 2.8001 2.0673 3.4924 2.5829 2.7295 1.9818 1.8755 1.2655 1.6594 1.4854 3.4434 1.1924 2.0402 1.3539 1.4966 1.1173 1.8712 1.1494 1.9213 1.8862 1.6059 1.3024 1.5036 1.3128 1.3948 1.2309 1.2979 3.1008 1.2944 1.8102 1.3496 1.4501 3.2982 1.8995 1.4533 6.2422 1.1768 2.0329 1.0506 2.4784 2.7979 1.0509 1.0892 1.1500 1.1514 1.2563 1.1703 2.2318 5.7562 7.7623 6.2948 7.6915 10.8142 10.3851 12.1071 1.0687 1.0592 1.0632 1.0812 1.0297 1.0616 1.1001 1.0601 1.1026 1.0946 1.1027 1.1033 1.1049 1.0864 1.0864 1.0935 1.0903 1.0906 1.1052 1.0956 1.0955 1.1003 1.0658 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0005 0.0007 0.0023 0.0036 0.0045 0.0081 0.0102 0.0104 0.0155 0.0194 0.0177 0.0075 0.0347 0.0237 0.0407 0.0605 0.0813 0.0825 0.1318 0.0765 0.1104 0.1489 0.2294 0.1675 0.0560 0.1440 0.1411 0.3770 0.2299 0.4186 0.5586 0.3006 0.2491 0.1227 0.4205 0.2908 0.5940 0.3297 0.3786 0.7035 1.0874 0.5376 0.7350 0.5740 1.2725 1.6377 1.0916 1.2279 1.4562 1.6420 0.8080 1.1107 0.8839 1.2566 0.5964 1.9048 0.6432 1.2452 1.1778 1.0991 1.6587 1.0702 0.6704 0.9642 2.4611 0.6803 0.9228 1.3801 1.9663 0.7658 0.7920 1.9326 1.8484 1.8419 0.8036 1.3996 1.8765 1.7611 1.3510 2.3078 1.7426 1.8659 1.3989 1.3570 0.9251 1.2883 1.1576 2.7152 0.9587 1.6531 1.1107 1.2466 0.9372 1.5856 0.9973 1.6887 1.6704 1.4751 1.2415 1.4612 1.2900 1.4218 1.2685 1.3707 3.3053 1.3876 1.9626 1.4819 1.6078 3.6927 2.1695 1.6660 7.3822 1.4023 2.5192 1.3071 3.0864 3.4929 1.3264 1.3784 1.4595 1.4682 1.6149 1.5246 2.9542 8.5113 11.9446 9.7141 11.8799 16.8904 16.6500 20.1372 5.4737 5.4275 5.6282 5.7336 5.4891 5.6678 5.9237 5.7250 6.0645 6.0605 6.1469 6.2133 6.3040 6.2331 6.3088 6.3581 6.3776 6.3884 6.4745 6.4649 6.4700 6.5341 7.8875 8.0403</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="54">8 8 8 8 8 8 7 7 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>
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                        y3="1.302025"
                        z3="-0.680632"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.623108"
                        y3="4.231469"
                        z3="-1.995718"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.420501"
                        y3="4.46007"
                        z3="-0.610729"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.051717"
                        y3="-3.612541"
                        z3="1.057233"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.116542"
                        y3="-2.081271"
                        z3="-1.286648"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.226742"
                        y3="-3.382401"
                        z3="0.601196"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.030149"
                        y3="-1.915031"
                        z3="1.599194"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.918765"
                        y3="-0.623598"
                        z3="1.464225"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.144187"
                        y3="-3.529063"
                        z3="-1.647337"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.548517"
                        y3="1.847158"
                        z3="1.770818"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.898233"
                        y3="1.223717"
                        z3="1.577786"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.407609"
                        y3="0.328187"
                        z3="1.255711"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.198942"
                        y3="-0.797498"
                        z3="-0.105584"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.926163"
                        y3="-1.406351"
                        z3="-1.617036"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.418688"
                        y3="-3.07931"
                        z3="-2.617362"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.99474"
                        y3="2.731493"
                        z3="-3.56243"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.273534"
                        y3="3.550334"
                        z3="1.387392"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.491762"
                        y3="0.855581"
                        z3="3.869942"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.656774"
                        y3="-0.771896"
                        z3="3.099904"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.913376"
                        y3="2.283721"
                        z3="-0.246386"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.291469"
                        y3="1.316571"
                        z3="-0.873441"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.616209"
                        y3="5.081044"
                        z3="-2.686825"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.262623"
                        y3="5.483304"
                        z3="-0.25333"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.01307"
                        y3="-4.7062"
                        z3="1.153936"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.840627"
                        y3="-3.300706"
                        z3="0.352729"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.223325"
                        y3="-3.129493"
                        z3="2.033359"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.647453"
                        y3="-0.287112"
                        z3="4.28983"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.610304"
                        y3="0.993805"
                        z3="-1.869587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.24519999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N2O6/c1-30-22(29)19(24-20(27)17-7-2-3-8-18(17)21(24)28)14-15-5-4-6-16(13-15)23(9-11-25)10-12-26/h2-8,13,19,25-26H,9-12,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,23,19,22,24,25,20,21,26,27,17,10,11,16,14,15,9,12,13,18,8,7,5,6,2,3,4,1/E:(2,3)(7,8)(9,10)(11,12)(17,18)(20,21)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:54OO1O1O1OONNCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s7;s3s7;s12;s13s14;s8;s11s16;s1s4s9;s11;s8;s8;s16;s19s22;s14;s15;s5s20;s6s21;s24;s25s28;s1;s9;s10;s10;s17;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
