<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029237</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.9268"
                        y3="1.1627"
                        z3="-0.2067"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4549"
                        y3="2.4673"
                        z3="-0.4745"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.1147"
                        y3="-0.6673"
                        z3="-0.7813"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.5247"
                        y3="0.8273"
                        z3="-1.3540"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.1985"
                        y3="1.7754"
                        z3="-2.0252"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.8563"
                        y3="-1.9475"
                        z3="-2.5451"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.0620"
                        y3="-0.1220"
                        z3="1.9652"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.6632"
                        y3="-5.0592"
                        z3="0.1983"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7396"
                        y3="1.5875"
                        z3="-0.8802"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2467"
                        y3="2.0793"
                        z3="0.1710"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1752"
                        y3="0.4096"
                        z3="-1.6664"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6085"
                        y3="2.3466"
                        z3="0.2537"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0851"
                        y3="1.3156"
                        z3="-0.8994"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6439"
                        y3="1.5233"
                        z3="-0.1892"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7430"
                        y3="3.0551"
                        z3="1.4477"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.2383"
                        y3="0.8408"
                        z3="-0.0938"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.6277"
                        y3="-1.7891"
                        z3="-1.3559"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.8136"
                        y3="1.4088"
                        z3="0.5619"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9129"
                        y3="2.9406"
                        z3="2.1988"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.8836"
                        y3="-2.8329"
                        z3="-0.3314"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.9481"
                        y3="2.1174"
                        z3="1.7559"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.5344"
                        y3="0.8980"
                        z3="-0.5941"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.0570"
                        y3="0.3267"
                        z3="1.1801"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.6058"
                        y3="-2.6027"
                        z3="1.0115"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.4067"
                        y3="-4.0668"
                        z3="-0.6832"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.5946"
                        y3="0.4459"
                        z3="0.1839"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.6284"
                        y3="0.0085"
                        z3="-1.7356"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.8562"
                        y3="-3.5994"
                        z3="1.9482"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.3079"
                        y3="-0.0506"
                        z3="1.4453"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.3804"
                        y3="-4.7989"
                        z3="1.4944"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.9423"
                        y3="2.4140"
                        z3="-1.5735"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4225"
                        y3="1.3019"
                        z3="0.9272"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.1766"
                        y3="2.9449"
                        z3="0.6951"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.7310"
                        y3="0.7000"
                        z3="-2.2096"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.9202"
                        y3="0.0642"
                        z3="-2.3932"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.9485"
                        y3="3.7065"
                        z3="1.8013"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.6579"
                        y3="0.7893"
                        z3="0.2802"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.0185"
                        y3="3.4937"
                        z3="3.1274"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.8587"
                        y3="2.0293"
                        z3="2.3415"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.7370"
                        y3="1.2911"
                        z3="-1.5865"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.0810"
                        y3="0.2444"
                        z3="1.6476"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.1951"
                        y3="-1.6622"
                        z3="1.3671"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.6464"
                        y3="-4.3120"
                        z3="-1.7133"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.6131"
                        y3="0.4808"
                        z3="-0.1854"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.3606"
                        y3="-0.4710"
                        z3="-2.6830"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.8035"
                        y3="-0.7950"
                        z3="-1.0120"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.5277"
                        y3="0.6047"
                        z3="-1.9236"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.6477"
                        y3="-3.4425"
                        z3="3.0004"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.0993"
                        y3="-0.4157"
                        z3="2.0914"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.5936"
                        y3="-5.6083"
                        z3="2.1849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" 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 a43" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 20 N 2 O 6"/>
               <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/C22H20N2O6/c1-27-19-8-2-3-9-20(19)28-14-18(30-22(26)17-7-5-11-24-13-17)15-29-21(25)16-6-4-10-23-12-16/h2-13,18H,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,19,28,26,24,22,18,15,30,29,25,23,10,11,20,16,9,14,12,17,13,8,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:50OOOOO1O1N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s2;s1s5;s4s12;s12;s13;s3s6;s14;s15;s17;s18s19;s16;s7s16;s20;s8s20;s22;s4;s24;s7s26;s8s28;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;/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-12865.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=000029237.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000029237</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 24 24 25 26 26 27 27 27 28 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">9 13 10 12 11 17 14 27 13 17 23 29 25 30 10 11 31 32 33 34 35 14 15 16 18 19 36 22 23 20 21 37 21 38 24 25 39 26 40 41 28 42 43 29 44 45 46 47 30 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4295 1.3583 1.4237 1.3695 1.4238 1.3608 1.3621 1.4263 1.2214 1.2213 1.3519 1.3519 1.3519 1.3519 1.523 1.5245 1.0977 1.0987 1.0969 1.0957 1.0966 1.395 1.3949 1.4847 1.3948 1.395 1.0865 1.3905 1.3856 1.4848 1.3949 1.0844 1.3948 1.086 1.3905 1.3856 1.0862 1.3906 1.0865 1.0853 1.3905 1.0861 1.0857 1.3856 1.0839 1.0951 1.0954 1.0952 1.3855 1.0841 1.0849 1.0851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 10 11 14 23 25 1 1 1 10 10 11 2 2 2 9 9 32 3 3 3 9 9 34 2 2 14 1 1 5 4 4 12 12 12 19 13 13 22 3 3 6 14 14 21 15 15 21 17 17 24 18 18 19 16 16 26 7 7 16 20 20 28 8 8 20 22 22 29 4 4 4 45 45 46 24 24 30 7 7 26 8 8 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">13 12 17 27 29 30 10 11 31 11 31 31 9 32 33 32 33 33 9 34 35 34 35 35 14 15 15 5 16 16 12 18 18 19 36 36 22 23 23 6 20 20 21 37 37 21 38 38 24 25 25 19 39 39 26 40 40 16 41 41 28 42 42 20 43 43 29 44 44 45 46 47 46 47 47 30 48 48 26 49 49 28 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">115.7536 116.7263 115.9629 117.0274 116.3741 116.3655 107.9743 108.7133 111.5906 111.4497 108.2032 108.93 108.943 111.6605 109.2123 110.4988 109.5539 106.9339 109.8276 109.8921 108.1862 110.9205 109.4899 108.4677 120.5568 119.4454 119.9978 126.2742 110.4663 123.2595 120.5377 119.4677 119.9945 120.0046 120.8352 119.1582 121.0389 121.0558 117.9053 126.0607 110.6799 123.2593 120.0061 124.051 115.9429 119.9942 120.0099 119.9959 121.0345 121.0579 117.9076 120.0028 120.0721 119.9251 119.735 121.1545 119.1105 124.0397 113.1531 122.8072 119.731 122.3499 117.9192 124.0401 114.2664 121.6934 117.9098 121.0176 121.0726 107.0739 111.5967 111.6429 106.8224 106.897 112.423 117.9087 121.0279 121.0634 124.0362 115.1798 120.784 124.0471 115.1743 120.7786</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">13 13 13 9 9 12 12 12 10 10 17 17 17 11 11 27 27 14 14 14 29 29 23 23 30 30 25 25 1 1 1 11 11 11 31 31 31 1 1 1 10 10 10 31 31 31 2 2 15 15 2 2 14 14 1 1 5 5 4 4 12 12 12 12 36 36 13 13 23 23 13 13 22 22 3 3 6 6 14 14 37 37 15 15 38 38 17 17 25 25 17 17 24 24 16 16 40 40 20 20 42 42 22 22 44 44 24 24 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">9 9 9 13 13 10 10 10 12 12 11 11 11 17 17 14 14 27 27 27 23 23 29 29 25 25 30 30 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">10 11 31 5 16 9 32 33 14 15 9 34 35 6 20 12 18 45 46 47 16 41 26 49 20 43 28 50 2 32 33 2 32 33 2 32 33 3 34 35 3 34 35 3 34 35 4 18 4 18 19 36 19 36 22 23 22 23 21 37 21 37 21 38 21 38 26 40 26 40 7 41 7 41 24 25 24 25 19 39 19 39 18 39 18 39 28 42 28 42 8 43 8 43 29 44 29 44 30 48 30 48 7 49 7 49 8 50 8 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">148.93 -90.0191 30.141 -0.007 -179.9446 -150.8794 -28.5574 89.495 119.9805 -59.9971 -179.9986 -57.714 60.5446 -0.0036 -179.939 -179.9977 0.0608 179.9273 63.3636 -63.3941 0.0016 -179.9447 -0.0062 179.9971 0.0057 179.9876 -0.0098 179.9992 178.1235 55.1032 -62.4632 58.7921 -64.2282 178.2054 -60.9514 176.0283 58.4619 -59.1137 179.2145 59.5425 59.7777 -61.8941 178.4339 179.0902 57.4184 -62.2536 0.0742 -179.9847 -179.9483 -0.0072 179.9887 -0.5273 0.0109 179.4949 179.9405 -0.0633 0.0007 179.9969 179.9453 -0.0551 0.0035 -179.9969 -0.0111 179.8783 -179.5037 0.3856 -179.995 0.0047 0.0087 -179.9917 -179.9993 -0.0581 -0.003 179.9382 -0.0642 179.939 179.9983 0.0015 -0.0036 -179.9781 179.9967 0.0222 0.0074 179.9819 -179.8819 0.0926 -179.992 -0.0174 0.0049 179.9795 179.9935 0.0128 -0.0034 -179.9841 -0.0128 -179.9984 179.9875 0.002 -0.0086 179.991 -179.9844 0.0153 0.012 -179.9916 179.9975 -0.0061 0.0115 -179.998 -179.9881 0.0024</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">256</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 24310 NPrTT= 125940 LenC2= 19562 LenP2D= 58492.</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= 340 RedAO= T EigKep= 6.01D-04 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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 22 out of a maximum of 256</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="144">0.00249 0.00513 0.00532 0.00739 0.00939 0.01024 0.01285 0.01580 0.01837 0.01838 0.01983 0.02086 0.02139 0.02156 0.02158 0.02159 0.02166 0.02170 0.02208 0.02214 0.02225 0.02227 0.02235 0.02246 0.02248 0.02266 0.02274 0.02288 0.02292 0.02294 0.02294 0.02305 0.02315 0.02318 0.02402 0.02669 0.03454 0.04542 0.05003 0.05566 0.05839 0.05953 0.06122 0.06588 0.07580 0.09229 0.10125 0.11010 0.11084 0.11284 0.13729 0.13906 0.14945 0.15773 0.15884 0.15960 0.15995 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16046 0.16147 0.16236 0.16779 0.21150 0.21954 0.22007 0.22013 0.22578 0.22839 0.23188 0.23311 0.23369 0.23459 0.23537 0.24301 0.24618 0.24735 0.24971 0.24992 0.25035 0.25122 0.25430 0.26059 0.26841 0.27691 0.29943 0.30956 0.32597 0.33648 0.33948 0.33978 0.34038 0.34094 0.34154 0.34193 0.34217 0.34346 0.34730 0.35197 0.35231 0.35251 0.35272 0.35316 0.35341 0.35373 0.35396 0.35451 0.35514 0.35556 0.35686 0.37877 0.41402 0.41713 0.41975 0.42399 0.43166 0.43638 0.43687 0.44847 0.45164 0.45837 0.46041 0.46960 0.47152 0.47395 0.47467 0.48028 0.48329 0.50027 0.51917 0.52869 0.53302 0.53798 0.53980 0.54356 0.54634 0.90872 0.94675 1.03177</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.85619445D-08.</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">0.00117747 0.00000115 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000032 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">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 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 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</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">0.000030 0.000006 0.004164 0.001177</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">-8.801622e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 24 24 25 26 26 27 27 27 28 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">9 13 10 12 11 17 14 27 13 17 23 29 25 30 10 11 31 32 33 34 35 14 15 16 18 19 36 22 23 20 21 37 21 38 24 25 39 26 40 41 28 42 43 29 44 45 46 47 30 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4945 1.3965 1.4829 1.4154 1.4887 1.3925 1.4029 1.4718 1.2558 1.2564 1.3642 1.3682 1.363 1.3686 1.5331 1.5278 1.1064 1.104 1.1061 1.1039 1.1022 1.428 1.4073 1.491 1.4151 1.415 1.0949 1.4181 1.4204 1.4915 1.4148 1.0941 1.411 1.0946 1.4185 1.4205 1.0954 1.409 1.0948 1.0939 1.4101 1.0934 1.0953 1.4156 1.094 1.0991 1.1071 1.1065 1.4152 1.0941 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 10 11 14 23 25 1 1 1 10 10 11 2 2 2 9 9 32 3 3 3 9 9 34 2 2 14 1 1 5 4 4 12 12 12 19 13 13 22 3 3 6 14 14 21 15 15 21 17 17 24 18 18 19 16 16 26 7 7 16 20 20 28 8 8 20 22 22 29 4 4 4 45 45 46 24 24 30 7 7 26 8 8 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">13 12 17 27 29 30 10 11 31 11 31 31 9 32 33 32 33 33 9 34 35 34 35 35 14 15 15 5 16 16 12 18 18 19 36 36 22 23 23 6 20 20 21 37 37 21 38 38 24 25 25 19 39 39 26 40 40 16 41 41 28 42 42 20 43 43 29 44 44 45 46 47 46 47 47 30 48 48 26 49 49 28 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">116.4879 116.2363 117.3285 117.4031 117.2959 117.1405 106.0725 111.2114 108.5793 113.6416 109.108 108.1143 104.8803 110.8941 109.2536 111.6346 110.0494 110.0032 107.1808 109.7058 108.273 109.4071 111.8179 110.3826 120.794 118.957 120.0831 123.2686 111.8098 124.9216 115.9847 124.6734 119.3387 120.4639 118.102 121.4278 118.682 122.7698 118.5478 123.6045 111.3625 125.0328 120.0648 120.3825 119.5509 119.5167 119.9999 120.4834 122.7337 118.7232 118.5426 120.529 119.2945 120.1758 118.7888 119.1199 122.0914 123.2312 116.5126 120.2562 118.5777 119.7517 121.6702 123.4417 116.8223 119.7356 118.6275 121.1534 120.2191 104.7674 111.0363 110.6984 110.1622 110.249 109.833 118.7952 121.0435 120.1613 123.5088 115.6546 120.8366 123.5017 115.6419 120.8563</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">13 13 13 9 9 12 12 12 10 10 17 17 17 11 11 27 27 14 14 14 29 29 23 23 30 30 25 25 1 1 1 11 11 11 31 31 31 1 1 1 10 10 10 31 31 31 2 2 15 15 2 2 14 14 1 1 5 5 4 4 12 12 12 12 36 36 13 13 23 23 13 13 22 22 3 3 6 6 14 14 37 37 15 15 38 38 17 17 25 25 17 17 24 24 16 16 40 40 20 20 42 42 22 22 44 44 24 24 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">9 9 9 13 13 10 10 10 12 12 11 11 11 17 17 14 14 27 27 27 23 23 29 29 25 25 30 30 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">10 11 31 5 16 9 32 33 14 15 9 34 35 6 20 12 18 45 46 47 16 41 26 49 20 43 28 50 2 32 33 2 32 33 2 32 33 3 34 35 3 34 35 3 34 35 4 18 4 18 19 36 19 36 22 23 22 23 21 37 21 37 21 38 21 38 26 40 26 40 7 41 7 41 24 25 24 25 19 39 19 39 18 39 18 39 28 42 28 42 8 43 8 43 29 44 29 44 30 48 30 48 7 49 7 49 8 50 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">158.0754 -77.9053 40.9304 -0.9755 179.0311 -153.4945 -32.8465 88.5651 73.7468 -110.9318 -158.6253 -39.9286 80.5931 2.3173 -177.8369 172.02 -7.3313 -174.6985 66.4014 -55.8681 -0.0922 179.8767 0.0432 -179.9612 0.1928 -179.6062 0.0219 179.9155 -151.4468 88.3962 -34.0485 86.0635 -34.0934 -156.5381 -34.6566 -154.8135 82.7418 -51.1113 -170.001 67.3973 68.4975 -50.3923 -172.994 -170.2255 70.8848 -51.717 -3.4672 175.9208 -178.7362 0.6518 -175.7084 3.3967 -0.3529 178.7522 179.3526 -0.8874 -0.6407 179.1193 178.9504 -0.5506 -0.3807 -179.8817 -0.2201 179.7304 -179.295 0.6556 179.7912 -0.1845 0.021 -179.9548 -179.699 0.3333 0.0613 -179.9064 2.4656 -177.8005 -177.6912 2.0427 -0.1912 -179.8684 179.3139 -0.3633 0.4939 -179.8317 -179.4563 0.218 179.8461 0.0598 0.1118 -179.6745 179.9928 -0.2138 -0.262 179.5313 -0.0659 179.9603 179.9091 -0.0647 0.0838 -179.8574 179.8658 -0.0755 0.0352 -179.9602 -179.9907 0.0139 -0.159 179.9527 179.7828</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.9268"
                                 y3="1.1627"
                                 z3="-0.2067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.4549"
                                 y3="2.4673"
                                 z3="-0.4745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.1147"
                                 y3="-0.6673"
                                 z3="-0.7813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.5247"
                                 y3="0.8273"
                                 z3="-1.3540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.1985"
                                 y3="1.7754"
                                 z3="-2.0252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.8563"
                                 y3="-1.9475"
                                 z3="-2.5451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.0620"
                                 y3="-0.1220"
                                 z3="1.9652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.6632"
                                 y3="-5.0592"
                                 z3="0.1983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.7396"
                                 y3="1.5875"
                                 z3="-0.8802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.2467"
                                 y3="2.0793"
                                 z3="0.1710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1752"
                                 y3="0.4096"
                                 z3="-1.6664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6085"
                                 y3="2.3466"
                                 z3="0.2537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.0851"
                                 y3="1.3156"
                                 z3="-0.8994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.6439"
                                 y3="1.5233"
                                 z3="-0.1892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.7430"
                                 y3="3.0551"
                                 z3="1.4477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.2383"
                                 y3="0.8408"
                                 z3="-0.0938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.6277"
                                 y3="-1.7891"
                                 z3="-1.3559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.8136"
                                 y3="1.4088"
                                 z3="0.5619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.9129"
                                 y3="2.9406"
                                 z3="2.1988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.8836"
                                 y3="-2.8329"
                                 z3="-0.3314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.9481"
                                 y3="2.1174"
                                 z3="1.7559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.5344"
                                 y3="0.8980"
                                 z3="-0.5941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.0570"
                                 y3="0.3267"
                                 z3="1.1801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.6058"
                                 y3="-2.6027"
                                 z3="1.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.4067"
                                 y3="-4.0668"
                                 z3="-0.6832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.5946"
                                 y3="0.4459"
                                 z3="0.1839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.6284"
                                 y3="0.0085"
                                 z3="-1.7356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.8562"
                                 y3="-3.5994"
                                 z3="1.9482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.3079"
                                 y3="-0.0506"
                                 z3="1.4453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.3804"
                                 y3="-4.7989"
                                 z3="1.4944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.9423"
                                 y3="2.4140"
                                 z3="-1.5735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.4225"
                                 y3="1.3019"
                                 z3="0.9272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.1766"
                                 y3="2.9449"
                                 z3="0.6951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.7310"
                                 y3="0.7000"
                                 z3="-2.2096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.9202"
                                 y3="0.0642"
                                 z3="-2.3932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.9485"
                                 y3="3.7065"
                                 z3="1.8013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.6579"
                                 y3="0.7893"
                                 z3="0.2802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.0185"
                                 y3="3.4937"
                                 z3="3.1274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.8587"
                                 y3="2.0293"
                                 z3="2.3415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.7370"
                                 y3="1.2911"
                                 z3="-1.5865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.0810"
                                 y3="0.2444"
                                 z3="1.6476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.1951"
                                 y3="-1.6622"
                                 z3="1.3671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.6464"
                                 y3="-4.3120"
                                 z3="-1.7133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.6131"
                                 y3="0.4808"
                                 z3="-0.1854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.3606"
                                 y3="-0.4710"
                                 z3="-2.6830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.8035"
                                 y3="-0.7950"
                                 z3="-1.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.5277"
                                 y3="0.6047"
                                 z3="-1.9236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.6477"
                                 y3="-3.4425"
                                 z3="3.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.0993"
                                 y3="-0.4157"
                                 z3="2.0914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.5936"
                                 y3="-5.6083"
                                 z3="2.1849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" 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 a43" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.24519999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O6/c1-27-19-8-2-3-9-20(19)28-14-18(30-22(26)17-7-5-11-24-13-17)15-29-21(25)16-6-4-10-23-12-16/h2-13,18H,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,19,28,26,24,22,18,15,30,29,25,23,10,11,20,16,9,14,12,17,13,8,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:50OOOOO1O1N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s2;s1s5;s4s12;s12;s13;s3s6;s14;s15;s17;s18s19;s16;s7s16;s20;s8s20;s22;s4;s24;s7s26;s8s28;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.6766 89.0764 25.0801 -45.7402 6.2700 -35.4443 46.6381 -8.9641 60.7789 0.0200</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9390.3707 -6222.3515 -2066.5129 -59.1045 46.3403 164.1477 -92.9949 90.8200 -39.4507 -3164.6198 -2332.5358 -1139.0452 74.5178 85.6358 41.8194</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.750079"
                                 y3="1.079105"
                                 z3="0.021088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.429218"
                                 y3="2.812048"
                                 z3="-0.177759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.020283"
                                 y3="-0.901836"
                                 z3="-0.820788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.231848"
                                 y3="0.771169"
                                 z3="-0.678582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.956064"
                                 y3="1.581295"
                                 z3="-1.914074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.560971"
                                 y3="-1.834627"
                                 z3="-2.307414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.111472"
                                 y3="-0.132276"
                                 z3="2.119968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.487713"
                                 y3="-5.437861"
                                 z3="-0.023498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.485273"
                                 y3="1.468091"
                                 z3="-0.673568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.517499"
                                 y3="1.814722"
                                 z3="0.433148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.005647"
                                 y3="0.360243"
                                 z3="-1.609869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.736397"
                                 y3="2.877469"
                                 z3="0.361034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.925996"
                                 y3="1.175484"
                                 z3="-0.725986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.69367"
                                 y3="1.854858"
                                 z3="0.083252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.114267"
                                 y3="4.016678"
                                 z3="1.095785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.11757"
                                 y3="0.741556"
                                 z3="0.058145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.830345"
                                 y3="-1.932635"
                                 z3="-1.290053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.016756"
                                 y3="1.994116"
                                 z3="0.565596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.439591"
                                 y3="4.156524"
                                 z3="1.571431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.716321"
                                 y3="-3.147015"
                                 z3="-0.431568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.383431"
                                 y3="3.141261"
                                 z3="1.308128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.39377"
                                 y3="0.794008"
                                 z3="-0.557993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.028434"
                                 y3="0.272605"
                                 z3="1.395945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.161224"
                                 y3="-3.220587"
                                 z3="0.680419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.51488"
                                 y3="-4.279988"
                                 z3="-0.742112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.520828"
                                 y3="0.38026"
                                 z3="0.179471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.229594"
                                 y3="-0.209349"
                                 z3="-1.136023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.20101"
                                 y3="-4.414025"
                                 z3="1.430512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.333415"
                                 y3="-0.073184"
                                 z3="1.507372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.635735"
                                 y3="-5.488805"
                                 z3="1.046397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.680487"
                                 y3="2.371709"
                                 z3="-1.281446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.07661"
                                 y3="0.924097"
                                 z3="0.769371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.00785"
                                 y3="2.277263"
                                 z3="1.289595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.011719"
                                 y3="0.596823"
                                 z3="-1.967166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.689329"
                                 y3="0.22041"
                                 z3="-2.463063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.359754"
                                 y3="4.790276"
                                 z3="1.272226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.764418"
                                 y3="1.221962"
                                 z3="0.361136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.726414"
                                 y3="5.047874"
                                 z3="2.138405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.411593"
                                 y3="3.237107"
                                 z3="1.673568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.4732"
                                 y3="1.153226"
                                 z3="-1.589111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.058308"
                                 y3="0.222005"
                                 z3="1.898766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.788888"
                                 y3="-2.36192"
                                 z3="0.934053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.19364"
                                 y3="-4.247259"
                                 z3="-1.601154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.523472"
                                 y3="0.405255"
                                 z3="-0.257495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.668656"
                                 y3="-0.899257"
                                 z3="-1.782087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.667952"
                                 y3="-0.7588"
                                 z3="-0.280732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.031637"
                                 y3="0.288891"
                                 z3="-1.712936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.864593"
                                 y3="-4.51557"
                                 z3="2.294446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.184502"
                                 y3="-0.404017"
                                 z3="2.113407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.6326"
                                 y3="-6.431277"
                                 z3="1.605711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" 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 a43" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.24519999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O6/c1-27-19-8-2-3-9-20(19)28-14-18(30-22(26)17-7-5-11-24-13-17)15-29-21(25)16-6-4-10-23-12-16/h2-13,18H,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,19,28,26,24,22,18,15,30,29,25,23,10,11,20,16,9,14,12,17,13,8,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:50OOOOO1O1N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s2;s1s5;s4s12;s12;s13;s3s6;s14;s15;s17;s18s19;s16;s7s16;s20;s8s20;s22;s4;s24;s7s26;s8s28;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 3.626370 0.000000 2.786945 4.023869 0.000000 5.040234 2.768662 3.623992 0.000000 2.334834 4.874449 4.027389 6.361840 0.000000 4.987466 5.113158 2.335354 3.497870 5.676870 0.000000 4.143876 7.531881 5.964493 8.846417 4.884220 8.186649 0.000000 7.277097 8.251558 4.833689 6.482529 8.519976 4.266724 8.734582 0.000000 1.494520 2.391093 2.427717 3.781893 2.767035 4.214797 5.636199 7.211618 0.000000 2.419263 1.482936 3.033030 3.113301 4.198760 4.681589 6.190434 7.331426 1.533142 0.000000 2.493958 3.181372 1.488679 3.393749 3.207565 2.785376 6.342216 6.193925 1.527752 2.561857 0.000000 4.845424 1.415377 4.801784 2.400579 6.265804 5.541308 8.587285 8.417351 3.665502 2.461329 4.211851 0.000000 1.396492 4.684740 3.606217 6.171286 1.255843 5.629792 3.819162 7.981895 2.458759 3.689156 3.158212 6.011744 0.000000 5.499096 2.472262 4.680857 1.402874 6.948605 4.886307 9.253510 7.619802 4.264496 3.195638 4.334222 1.428030 6.703462 0.000000 5.783266 2.431550 6.118642 3.700748 7.199949 6.944946 9.269605 9.658508 4.752115 3.468559 5.515791 1.407282 6.919250 2.456501 0.000000 2.391721 5.925323 4.538181 7.386312 2.438013 6.669215 2.450008 8.343324 3.775824 4.772439 4.453716 7.185453 1.490974 7.890218 8.006410 0.000000 4.177111 4.909976 1.392464 3.667652 5.203269 1.256362 7.083412 3.784561 3.698086 4.136422 2.461393 5.431043 4.908021 4.942641 6.804620 5.783666 0.000000 6.850094 3.753934 5.939137 2.495892 8.359728 5.903889 10.465115 8.248361 5.664323 4.504780 5.711981 2.454017 8.088613 1.415134 2.826893 9.233761 6.032317 0.000000 7.084213 3.732241 7.130217 4.240499 8.571830 7.695829 10.484155 10.164133 6.043342 4.707710 6.655265 2.449880 8.271433 2.840552 1.415019 9.336865 7.634959 2.453738 0.000000 4.914074 6.006919 2.382601 4.662731 6.167751 2.440204 7.040040 2.451437 4.775101 5.040447 3.769680 6.403385 5.660137 5.843662 7.707234 6.223127 1.491548 6.776379 8.438983 0.000000 7.536307 4.236985 7.045728 3.767448 9.075421 7.241741 11.023526 9.515838 6.416253 5.118847 6.729854 2.823715 8.777727 2.451621 2.441423 9.878769 7.295586 1.414831 1.411000 8.021900 0.000000 3.700419 7.125323 5.679517 8.626491 2.898479 7.637972 2.847661 9.299284 4.955914 6.080075 5.506946 8.443046 2.502729 9.171595 9.247015 1.418120 6.834478 10.539533 10.608296 7.271922 11.186602 0.000000 2.780572 6.221840 4.762912 7.567294 3.717375 7.028283 1.364225 8.065490 4.273882 4.895979 5.022491 7.322520 2.556003 7.991094 8.070091 1.420411 5.973726 9.244920 9.317890 6.127504 9.839721 2.440057 0.000000 4.631040 6.297512 2.768243 5.412387 6.131933 3.716717 6.009569 2.851455 4.891011 5.086860 4.253465 6.759031 5.380277 6.401325 7.954834 5.633691 2.554367 7.349679 8.739746 1.418454 8.462289 6.710453 5.260198 0.000000 6.321575 7.114971 3.694851 5.335373 7.464415 2.903805 8.324876 1.363016 6.086519 6.286613 4.959511 7.344265 7.034473 6.562369 8.646998 7.588202 2.505772 7.303261 9.223944 1.420480 8.616503 8.573726 7.485034 2.440338 0.000000 4.824264 8.321325 6.740209 9.798151 4.304992 8.741042 2.452449 9.900932 6.191848 7.187495 6.756458 9.589851 3.791444 10.320837 10.339161 2.433291 7.845300 11.656306 11.675980 8.074117 12.272261 1.409008 2.775505 7.325409 9.334872 0.000000 6.225392 4.229564 4.277524 1.471789 7.446170 3.336949 9.892569 6.007741 5.025697 4.509857 4.299562 3.741559 7.299888 2.456583 4.907568 8.485600 3.814228 2.893163 5.141522 4.633489 4.304858 9.692779 8.650906 5.625504 4.908660 10.846646 0.000000 5.878824 7.580258 4.177654 6.566508 7.397327 4.871341 6.551440 2.452380 6.253579 6.348881 5.663543 7.933350 6.581690 7.502169 9.065311 6.618372 3.823933 8.308877 9.747274 2.431903 9.395920 7.618564 6.051023 1.410148 2.771739 8.030590 6.625455 0.000000 4.954168 8.451196 6.817365 9.848126 5.084298 8.942964 1.368178 9.606944 6.429059 7.187014 7.067227 9.606348 4.261169 10.309602 10.303159 2.770203 7.912180 11.575278 11.573772 7.931375 12.151413 2.429133 2.333436 6.977531 9.184395 1.415647 10.889593 7.513668 0.000000 7.062635 8.428069 4.990536 6.993042 8.464735 5.045506 7.929397 1.368626 7.253505 7.330182 6.455888 8.653153 7.761444 8.012990 9.823430 7.898604 4.259486 8.684390 10.381587 2.770353 9.853283 8.854532 7.420950 2.431851 2.330858 9.295907 6.749180 1.415216 8.838014 0.000000 2.124016 2.421339 3.379257 4.269841 2.490627 4.875450 6.121535 8.202006 1.106413 2.164541 2.146920 3.824739 2.604189 4.611159 4.770463 4.033044 4.561805 6.001060 6.126963 5.755839 6.638464 5.022704 4.773197 5.949145 7.025354 6.341114 5.549045 7.323306 6.760961 8.302950 0.000000 2.928161 2.141435 2.641678 2.600963 4.888277 4.160742 6.421246 6.424341 2.194876 1.104022 2.673947 2.595629 4.280204 2.861132 3.717882 5.245825 3.530268 4.087935 4.733025 4.259814 4.873888 6.606409 5.184450 4.326494 5.436834 7.639687 3.854417 5.528560 7.513168 6.434006 3.064118 0.000000 2.465776 2.122331 3.815911 4.078933 4.409063 5.683953 5.704591 7.967688 2.176397 1.106091 3.475897 2.958609 3.713766 3.915985 3.579210 4.556826 5.008033 5.084390 4.836403 5.736691 5.460106 5.884025 4.493891 5.533622 7.031649 6.873855 5.479306 6.695559 6.751651 7.796484 2.659250 1.810455 0.000000 3.437045 2.878108 2.131457 2.572900 4.088436 2.515830 7.397954 6.357816 2.161825 2.736611 1.103932 3.687326 4.169050 3.602739 5.049533 5.516561 2.624793 4.940408 6.078111 4.057295 6.026075 6.561626 6.067848 4.791463 5.053436 7.835447 3.419858 6.174426 8.153056 6.801309 2.546369 2.756801 3.803931 0.000000 2.834353 4.053079 2.111884 4.343194 2.700276 3.051435 6.378394 6.535061 2.191036 3.519419 1.102232 5.174079 2.988693 5.325958 6.445495 4.287298 2.884608 6.699121 7.620758 4.176406 7.722155 5.107844 5.103361 4.690504 5.298470 6.404289 5.112879 6.072592 6.906972 6.831342 2.454463 3.749980 4.333302 1.811399 0.000000 5.677046 2.623306 6.500305 4.551859 6.979110 7.572398 8.987180 10.346696 4.787191 3.598871 5.790231 2.151966 6.708109 3.436519 1.094932 7.734459 7.355399 3.921415 2.194741 8.282775 3.444294 8.912742 7.825190 8.418995 9.329579 9.975324 5.855955 9.555193 9.963921 10.425102 4.649061 4.104468 3.452692 5.467714 6.643265 0.000000 7.523543 4.648950 6.237191 2.774552 9.019563 5.842333 11.100110 7.924101 6.339545 5.280787 6.158008 3.451031 8.758270 2.183065 3.920899 9.898297 6.084652 1.094086 3.439714 6.723067 2.173857 11.204155 9.893031 7.412922 7.038976 12.315386 2.577949 8.276125 12.220836 8.473923 6.749577 4.714968 5.940941 5.329159 7.115480 5.015445 0.000000 7.885373 4.608148 8.142699 5.334731 9.352017 8.783744 11.118377 11.185421 6.919806 5.574598 7.643026 3.439458 9.042098 3.935170 2.179320 10.054249 8.698344 3.447240 1.094638 9.478492 2.180872 11.304161 10.000091 9.715049 10.277176 12.333877 6.213461 10.691499 12.204231 11.355516 6.934827 5.674580 5.550678 7.103979 8.591169 2.533319 4.344391 0.000000 8.602357 5.332179 8.012584 4.660926 10.166901 8.068409 12.013869 10.118284 7.497014 6.188874 7.761331 3.919075 9.858941 3.439014 3.437138 10.940779 8.164534 2.172141 2.178199 8.810490 1.095376 12.260309 10.856312 9.267689 9.290857 13.328219 4.953077 10.115602 13.168936 10.483102 7.731663 5.884694 6.502152 7.027423 8.754157 4.357845 2.490406 2.516898 0.000000 4.057076 7.237885 5.915400 8.760873 2.573872 7.676118 3.942161 9.713284 5.081021 6.357325 5.524797 8.612407 2.689559 9.344549 9.442066 2.172707 7.024717 10.741929 10.829231 7.625100 11.411079 1.094783 3.431239 7.245557 8.892159 2.196107 9.808471 8.240655 3.439805 9.401147 4.954740 6.965267 6.278571 6.519715 4.951703 9.097831 11.405799 11.536671 12.499437 0.000000 2.443719 5.581951 4.258722 6.819852 4.049182 6.577190 2.095215 7.509693 3.845796 4.179854 4.652781 6.557036 2.795702 7.179938 7.290063 2.186288 5.471075 8.374031 8.473847 5.570330 8.951753 3.437620 1.093862 4.661427 6.939469 3.869117 7.906297 5.465912 3.311593 6.854621 4.515419 4.343503 3.728333 5.625926 4.963630 7.114566 9.011366 9.162333 9.940854 4.343289 0.000000 3.687553 5.738124 2.421997 5.346322 5.325169 4.038191 5.006240 3.944772 4.164806 4.404758 3.807253 6.340914 4.453783 6.212762 7.479793 4.634534 2.784393 7.267483 8.380534 2.178749 8.277830 5.778496 4.201039 1.093435 3.434510 6.398756 5.839857 2.191622 6.025677 3.437962 5.227564 3.782210 4.717886 4.518121 4.268341 7.821906 7.491212 9.315260 9.151115 6.376942 3.571779 0.000000 6.823104 7.241838 4.065011 5.207075 7.783921 2.592270 9.173031 2.098777 6.379828 6.610254 5.105489 7.409894 7.508844 6.505624 8.741493 8.214191 2.704227 7.184675 9.259220 2.181958 8.557390 9.169043 8.253847 3.435843 1.095327 10.026291 4.546006 3.866932 9.989820 3.313312 7.223127 5.797419 7.468091 4.999604 5.386507 9.484774 6.820074 10.334347 9.194055 9.377944 7.733481 4.344796 0.000000 5.819257 9.270905 7.676850 10.769778 4.998854 9.578432 3.429141 10.742356 7.130146 8.192728 7.638628 10.571628 4.685031 11.315553 11.315266 3.436989 8.736026 12.667252 12.670117 8.974581 13.286273 2.185649 3.868688 8.260091 10.192064 1.094010 11.801869 8.927109 2.181718 10.149519 7.193181 8.676697 7.898257 8.706846 7.183607 10.920009 13.327330 13.317431 14.350415 2.556615 4.961928 7.377782 10.856960 0.000000 6.043843 4.621984 3.772894 2.049108 7.075131 2.364999 9.638721 5.333673 4.907980 4.711979 3.887994 4.441367 6.993521 3.326450 5.723278 8.167254 3.060388 3.962398 6.115664 3.948747 5.368023 9.300167 8.409420 5.110821 4.141213 10.455164 1.099101 6.135854 10.561456 6.185700 5.464879 4.068570 5.748235 3.054803 4.550759 6.588842 3.672219 7.201213 6.047707 9.371417 7.749707 5.420931 3.662994 11.370570 0.000000 6.682822 4.821925 4.681127 2.135763 8.140607 3.862405 10.089254 5.663365 5.627530 4.935475 4.986120 4.167161 7.849061 2.812991 5.207104 8.919154 4.138097 2.901117 5.257667 4.619709 4.271635 10.184613 8.916400 5.505011 4.749053 11.256023 1.107058 6.324225 11.166802 6.355549 6.277525 4.102755 5.791954 4.248507 5.867016 6.207391 2.353221 6.290715 4.777744 10.402436 8.087478 5.815737 4.476056 12.246893 1.808975 0.000000 7.044355 4.658380 5.227564 2.131130 8.094080 4.111964 10.851322 6.943290 5.736470 5.226020 5.038843 4.033636 8.067468 2.732892 5.045951 9.330039 4.771254 2.846001 5.108441 5.662976 4.169725 10.501339 9.578637 6.708978 5.846771 11.706793 1.106501 7.705795 11.818032 7.766572 6.095299 4.712491 6.193969 4.039702 5.770340 6.025995 2.389428 6.129756 4.697304 10.541062 8.859801 6.921839 5.351950 12.639723 1.809473 1.811389 0.000000 6.103494 8.066434 4.852501 7.319108 7.697900 5.852174 6.105709 3.428823 6.690082 6.741455 6.305158 8.447618 6.764650 8.139380 9.490384 6.574213 4.732125 8.941768 10.191288 3.435606 9.931652 7.539328 5.808943 2.185588 3.864981 7.774012 7.500827 1.094092 7.089590 2.180779 7.762443 5.973618 6.919994 6.915089 6.715215 9.901521 8.977792 11.078952 10.650464 8.273846 5.235796 2.548453 4.959888 8.664155 7.088455 7.166166 8.596946 0.000000 6.009193 9.475689 7.795270 10.847885 6.167800 9.903212 2.090774 10.252476 7.493443 8.189437 8.122982 10.595432 5.356477 11.294187 11.253566 3.865554 8.840700 12.530660 12.498472 8.742078 13.083211 3.431963 3.306559 7.701490 9.942655 2.189900 11.869215 8.081811 1.095937 9.388806 7.844226 8.474449 7.705339 9.210364 7.970022 10.898673 13.167717 13.099376 14.082082 4.366028 4.178929 6.791770 10.794351 2.528042 11.541714 12.097042 12.820104 7.541809 0.000000 8.037041 9.447456 6.069394 7.990576 9.458791 6.107668 8.540272 2.091032 8.297274 8.329746 7.541356 9.624341 8.715689 8.963708 10.750743 8.741202 5.353721 9.554575 11.251484 3.865733 10.690764 9.654196 8.167698 3.434364 3.304351 9.980117 7.692064 2.189727 9.431882 1.095945 9.356946 7.416073 8.737779 7.893249 7.908688 11.358588 9.298203 12.198934 11.264058 10.247555 7.614122 4.362502 4.182196 10.804222 7.162266 7.212470 8.690546 2.527030 9.883962 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1589926 0.0983211 0.0694761</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= 323 323 323 323 324 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 24310 NPrTT= 125940 LenC2= 19194 LenP2D= 57241.</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= 340 RedAO= T EigKep= 6.67D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 315 315 316 317 317 MxSgAt= 50 MxSgA2= 50.</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">-1408.91768846275</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.04433190750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126643444748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.10837079131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064038883807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.57973368207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.528637109237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.29711356188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.717379879806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.33985650498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042742943101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34351804547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003661540493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34367479807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156752592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34370114659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026348527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34343863000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000262516593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34343575715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002872849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34343989564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004138493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34343989572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34343995796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34343996088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34343996117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34343996118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.34343996122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1409.34343996</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">1.404962304125e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.911070968957e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.287019419582e+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">Keep J ints in memory in canonical form, NReq=1700485385.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      370210 IEndB=      370210 NGot=  4160749568 MDV=  2480089924</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2480089924 LenY=  2479973883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57970 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.32954159e-02 7.49160461e-01 1.16326528e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004865090 0.000895211 0.021114361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004703559 0.000005582 -0.036448579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001625400 0.001919495 0.024040455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028710421 -0.001409464 -0.022217808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003338076 0.019746183 -0.045804833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006281742 0.001633596 -0.049549370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000201893 -0.003596567 0.008744524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003652688 -0.007937561 -0.003412760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034867888 -0.001065152 -0.012101296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017891867 0.000767836 0.021000528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009206987 0.020179596 -0.024911140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001574718 0.008372354 0.013203879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033353548 -0.016099799 0.029616862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019024094 -0.007715626 -0.000551965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001179733 0.003765794 0.007215141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013269807 0.004953071 -0.008463335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005154990 -0.023079423 0.035691576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015333552 0.003792289 0.015986150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002636931 0.006512913 0.012455212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006922261 0.019009183 -0.003033093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005490098 0.001532179 0.006633364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011518294 0.007009133 -0.019980036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010831594 -0.010151063 0.026923787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007880080 0.013748761 0.019809578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009890218 -0.019236156 -0.017078435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008453752 0.002982087 -0.009394245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004487830 -0.013590058 -0.016999228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003668370 0.006142120 0.009687126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009619191 -0.008864069 0.018471189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006770179 -0.020368389 0.007511522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003444048 0.000828042 -0.006053240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002053386 -0.005923234 0.002044406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006630353 0.005598169 0.003746581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004341575 0.003535359 -0.001909988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003405205 0.000375875 -0.006724870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006073878 0.002745844 -0.000964208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481656 -0.004362967 -0.006111901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258019 0.003529496 0.005238716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005303322 -0.000878287 0.002961245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003469135 0.002892607 -0.006035370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007665509 0.001985676 -0.002723662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001943592 0.005915683 -0.004235067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143179 0.002853799 -0.007979469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006218922 -0.000042142 -0.001677294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005286737 -0.000035768 -0.003891626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005275608 -0.003310229 0.006690079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008175911 0.002809975 0.003062995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001058512 0.000182257 0.006414118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006396405 -0.002653717 0.004461482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001428755 -0.005900494 0.005527942</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049549370</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012737514</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37957141040</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37957714090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005730502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37957707859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37957716674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37957717899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37957718128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37957718134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37957718132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-1409.37957718</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.402789827225e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.801791767340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.234026983022e+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">Keep J ints in memory in canonical form, NReq=1700485385.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      370210 IEndB=      370210 NGot=  4160749568 MDV=  2480089924</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2480089924 LenY=  2479973883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57970 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="340">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="340">-18.822797 -18.819563 -18.801998 -18.785251 -18.776459 -18.773259 -14.018665 -14.015738 -10.047811 -10.045069 -9.981292 -9.972410 -9.965143 -9.963603 -9.960230 -9.958750 -9.958292 -9.955831 -9.954584 -9.950322 -9.949620 -9.947470 -9.945180 -9.942838 -9.937523 -9.934617 -9.914156 -9.912928 -9.911239 -9.908491 -1.026849 -1.019406 -0.979235 -0.956718 -0.948474 -0.941972 -0.884609 -0.881800 -0.780716 -0.765684 -0.759955 -0.742156 -0.720687 -0.716221 -0.689629 -0.684647 -0.656767 -0.636344 -0.620719 -0.608404 -0.592773 -0.587622 -0.570390 -0.554305 -0.548498 -0.537223 -0.509788 -0.502988 -0.489002 -0.484759 -0.470655 -0.465163 -0.461984 -0.453122 -0.452392 -0.447210 -0.437089 -0.430762 -0.419703 -0.417354 -0.414888 -0.413332 -0.411380 -0.410105 -0.400680 -0.397769 -0.396315 -0.377309 -0.374540 -0.373847 -0.372521 -0.369907 -0.358508 -0.356135 -0.349236 -0.347009 -0.342326 -0.337815 -0.330445 -0.324002 -0.315409 -0.303855 -0.285784 -0.282371 -0.281063 -0.277535 -0.275708 -0.266386 -0.260992 -0.257806 -0.249121 -0.244919 -0.237823 -0.221551 -0.217912 -0.215048 -0.196708 -0.108504 -0.105788 -0.077908 -0.074829 -0.042168 -0.033525 -0.020765 -0.018431 0.009155 0.023888 0.050212 0.076735 0.079507 0.082424 0.086026 0.087536 0.091236 0.094877 0.101862 0.110705 0.111444 0.115790 0.121057 0.122334 0.126085 0.128796 0.130041 0.134867 0.142987 0.144049 0.144857 0.149537 0.155881 0.158229 0.163309 0.167140 0.170353 0.172116 0.178762 0.179547 0.190514 0.194249 0.197040 0.203730 0.212380 0.214708 0.217531 0.219466 0.224655 0.229424 0.241515 0.244182 0.246515 0.255883 0.256612 0.258989 0.260788 0.264185 0.270235 0.273902 0.278683 0.282044 0.285863 0.296913 0.302429 0.309164 0.311852 0.313972 0.317155 0.317836 0.324919 0.331114 0.333248 0.334657 0.338399 0.342107 0.344280 0.347836 0.350047 0.357331 0.361883 0.368858 0.373870 0.376009 0.379857 0.381043 0.385121 0.385802 0.391734 0.392895 0.394117 0.399992 0.404301 0.407378 0.412510 0.417398 0.419406 0.424100 0.427066 0.429292 0.440445 0.444258 0.445864 0.450704 0.452534 0.466100 0.468963 0.479397 0.491272 0.499530 0.501132 0.512160 0.524495 0.539031 0.540909 0.545366 0.565075 0.576100 0.588330 0.597811 0.599972 0.606394 0.610151 0.613938 0.614511 0.617590 0.618211 0.624491 0.634953 0.645023 0.645558 0.653542 0.663040 0.672745 0.700949 0.706878 0.725785 0.738114 0.741550 0.762118 0.769707 0.803580 0.808335 0.818609 0.825768 0.843690 0.848857 0.862053 0.875555 0.880837 0.883084 0.899392 0.904931 0.905946 0.911342 0.922675 0.923846 0.931500 0.941081 0.948988 0.964362 0.977082 0.982221 1.001132 1.007842 1.016937 1.021028 1.032709 1.058770 1.068138 1.077489 1.082985 1.110980 1.112751 1.119048 1.124262 1.129149 1.149906 1.163284 1.168206 1.180892 1.191688 1.211990 1.215489 1.243092 1.270444 1.286269 1.298136 1.301847 1.333789 1.340160 1.360259 1.375086 1.401680 1.453540 1.471926 1.475309 1.686141 1.703165 1.756795 1.797696 1.798847 1.828180 22.267421 22.278376 22.291100 22.445409 22.451277 22.465693 22.521744 22.531333 22.540642 22.551118 22.574000 22.575959 22.583805 22.596802 22.617170 22.632796 22.640947 22.645725 22.660388 22.703424 22.707592 22.766657 31.498296 31.500325 41.508474 41.515101 41.550809 41.556101 41.562919 41.567356</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">29.115221 29.115172 29.116510 29.117025 29.116865 29.116811 22.046517 22.046547 15.956057 15.956169 15.957888 15.955995 15.957124 15.955870 15.957669 15.955896 15.954215 15.955860 15.954271 15.953014 15.957869 15.953007 15.954680 15.954518 15.955075 15.954980 15.954790 15.955985 15.954712 15.956149 2.449975 2.505960 2.482963 2.578731 2.764637 2.839681 1.830943 1.833114 1.573648 1.716943 1.739806 1.696683 1.688104 1.697601 1.718792 1.692784 1.730503 1.692792 1.731835 1.681906 1.594019 1.580148 1.780187 1.504522 1.681285 1.686196 1.490388 1.309491 1.424176 1.470694 1.464338 1.398168 1.511153 1.526737 1.474388 1.660403 1.471860 1.524939 1.353270 1.491257 1.316017 1.917815 1.772736 1.317675 1.586229 1.366335 1.548076 1.313786 1.350834 1.378401 1.392142 1.296153 1.407115 1.516429 1.444022 1.541040 1.489164 1.454712 1.928810 1.510512 2.029048 2.070821 1.876327 1.708267 1.747091 1.545698 1.743494 2.253249 1.319959 1.321040 2.423863 2.431191 1.972523 1.631856 1.922512 1.922358 1.770132 1.809119 1.803743 1.598074 1.595164 1.508645 1.616323 2.003380 1.992991 2.412869 1.967790 2.139035 1.805709 1.850412 1.715129 1.832976 1.307330 1.540163 1.448652 1.632893 1.722430 1.449803 1.433743 1.359477 1.461502 1.581810 1.296879 1.365731 1.376401 1.296460 1.540295 1.421939 1.366722 1.773830 1.682086 1.752467 1.464360 1.843630 1.364469 1.875288 1.773809 1.737453 1.524923 1.692416 1.593134 1.864102 1.398626 1.676192 1.346937 1.415894 1.363201 1.523871 1.306635 1.448470 1.442463 1.268594 1.541381 1.678554 1.327568 1.281439 1.326201 1.541267 1.864659 1.449925 1.978835 1.754941 1.442382 1.531437 1.692077 1.588623 1.664255 1.677337 2.196628 1.701065 1.806818 1.756533 1.555650 1.710148 1.634783 1.577769 1.699270 1.882806 2.057298 2.338829 1.662892 2.162853 2.129184 2.086311 1.798144 1.741768 2.084002 1.858894 2.094780 1.929216 2.068626 2.026521 2.168628 2.122451 1.886291 2.072129 1.836790 1.888069 2.204436 1.871802 2.091328 2.283516 2.045753 2.300455 2.216174 1.697033 2.031186 2.037184 2.094154 1.841049 2.263165 2.137752 2.483139 2.306869 2.808015 2.750398 2.257946 2.374418 2.676052 2.559437 2.633588 2.373985 2.046853 2.185658 2.285094 2.203383 1.816072 2.119608 2.155221 2.251631 2.253103 2.896654 2.604428 2.368856 2.409256 2.554647 2.653162 2.585490 2.682962 2.673551 2.550131 2.591002 2.763204 2.756842 2.869300 2.777830 2.776474 2.824874 2.859152 2.731752 2.922460 2.911583 2.893436 2.665431 2.871894 2.887732 2.827295 2.876528 2.921809 2.883959 2.995201 2.924377 2.965766 3.026569 2.993465 2.626104 2.844783 2.726811 2.824434 2.705353 2.768214 2.803918 2.752462 2.812939 2.886712 2.888441 2.793229 2.793779 2.796694 2.884967 2.659895 2.944628 2.729258 2.901643 3.086556 3.123958 3.066843 2.970345 3.083477 3.023006 3.289982 2.875528 3.592119 3.508599 5.094247 5.103824 5.414153 5.311700 5.420399 5.349377 57.408290 57.409207 57.408152 57.408380 57.408120 57.411426 57.392410 57.405303 57.400835 57.400019 57.400355 57.406558 57.401444 57.399008 57.379993 57.391426 57.394088 57.393726 57.395925 57.385397 57.385165 57.381998 80.069401 80.069415 105.847945 105.847735 105.839422 105.841281 105.841351 105.839100</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.402789827225D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18151S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 09:42:24 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.247054 -0.276164 -0.260479 -0.240859 -0.217399 -0.222891 0.018122 0.012317 -0.095608 -0.337252 -0.306960 0.269915 0.207699 0.224601 -0.333664 0.213399 0.242478 -0.345543 -0.241872 0.205506 -0.272959 -0.273975 -0.445982 -0.268980 -0.446989 -0.184434 -0.566681 -0.188984 -0.339168 -0.339098 0.262942 0.228859 0.221475 0.288766 0.261519 0.242222 0.257876 0.232953 0.232349 0.281105 0.281911 0.276205 0.284671 0.246388 0.260695 0.224079 0.225665 0.243415 0.253988 0.251877</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-18.77326 -14.01867 -14.01574 -10.04781 -10.04507 -9.98129 -9.97241 -9.96514 -9.96360 -9.96023 -9.95875 -9.95829 -9.95583 -9.95458 -9.95032 -9.94962 -9.94747 -9.94518 -9.94284 -9.93752 -9.93462 -9.91416 -9.91293 -9.91124 -9.90849 -1.02685 -1.01941 -0.97924 -0.95672 -0.94847 -0.94197 -0.88461 -0.88180 -0.78072 -0.76568 -0.75996 -0.74216 -0.72069 -0.71622 -0.68963 -0.68465 -0.65677 -0.63634 -0.62072 -0.60840 -0.59277 -0.58762 -0.57039 -0.55431 -0.54850 -0.53722 -0.50979 -0.50299 -0.48900 -0.48476 -0.47066 -0.46516 -0.46198 -0.45312 -0.45239 -0.44721 -0.43709 -0.43076 -0.41970 -0.41735 -0.41489 -0.41333 -0.41138 -0.41010 -0.40068 -0.39777 -0.39632 -0.37731 -0.37454 -0.37385 -0.37252 -0.36991 -0.35851 -0.35614 -0.34924 -0.34701 -0.34233 -0.33782 -0.33044 -0.32400 -0.31541 -0.30385 -0.28578 -0.28237 -0.28106 -0.27753 -0.27571 -0.26639 -0.26099 -0.25781 -0.24912 -0.24492 -0.23782 -0.22155 -0.21791 -0.21505 -0.19671</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.10850 -0.10579 -0.07791 -0.07483 -0.04217 -0.03352 -0.02077 -0.01843 0.00916 0.02389 0.05021 0.07674 0.07951 0.08242 0.08603 0.08754 0.09124 0.09488 0.10186 0.11071 0.11144 0.11579 0.12106 0.12233 0.12608 0.12880 0.13004 0.13487 0.14299 0.14405 0.14486 0.14954 0.15588 0.15823 0.16331 0.16714 0.17035 0.17212 0.17876 0.17955 0.19051 0.19425 0.19704 0.20373 0.21238 0.21471 0.21753 0.21947 0.22465 0.22942 0.24152 0.24418 0.24652 0.25588 0.25661 0.25899 0.26079 0.26419 0.27024 0.27390 0.27868 0.28204 0.28586 0.29691 0.30243 0.30916 0.31185 0.31397 0.31715 0.31784 0.32492 0.33111 0.33325 0.33466 0.33840 0.34211 0.34428 0.34784 0.35005 0.35733 0.36188 0.36886 0.37387 0.37601 0.37986 0.38104 0.38512 0.38580 0.39173 0.39290 0.39412 0.39999 0.40430 0.40738 0.41251 0.41740 0.41941 0.42410 0.42707 0.42929 0.44045 0.44426 0.44586 0.45070 0.45253 0.46610 0.46896 0.47940 0.49127 0.49953 0.50113 0.51216 0.52449 0.53903 0.54091 0.54537 0.56508 0.57610 0.58833 0.59781 0.59997 0.60639 0.61015 0.61394 0.61451 0.61759 0.61821 0.62449 0.63495 0.64502 0.64556 0.65354 0.66304 0.67275 0.70095 0.70688 0.72579 0.73811 0.74155 0.76212 0.76971 0.80358 0.80834 0.81861 0.82577 0.84369 0.84886 0.86205 0.87555 0.88084 0.88308 0.89939 0.90493 0.90595 0.91134 0.92268 0.92385 0.93150 0.94108 0.94899 0.96436 0.97708 0.98222 1.00113 1.00784 1.01694 1.02103 1.03271 1.05877 1.06814 1.07749 1.08299 1.11098 1.11275 1.11905 1.12426 1.12915 1.14991 1.16328 1.16821 1.18089 1.19169 1.21199 1.21549 1.24309 1.27044 1.28627 1.29814 1.30185 1.33379 1.34016 1.36026 1.37509 1.40168 1.45354 1.47193 1.47531 1.68614 1.70317 1.75680 1.79770 1.79885 1.82818 22.26742 22.27838 22.29110 22.44541 22.45128 22.46569 22.52174 22.53133 22.54064 22.55112 22.57400 22.57596 22.58381 22.59680 22.61717 22.63280 22.64095 22.64572 22.66039 22.70342 22.70759 22.76666 31.49830 31.50033 41.50847 41.51510 41.55081 41.55610 41.56292 41.56736</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="340">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</array>
                        <array dataType="xsd:string"
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                        z3="0.08325243"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.11426735"
                        y3="4.01667825"
                        z3="1.09578528"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.11757032"
                        y3="0.74155564"
                        z3="0.05814531"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.83034468"
                        y3="-1.93263501"
                        z3="-1.29005319"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.01675615"
                        y3="1.99411602"
                        z3="0.56559633"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.4395912"
                        y3="4.15652382"
                        z3="1.57143079"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.71632087"
                        y3="-3.14701501"
                        z3="-0.43156827"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.38343122"
                        y3="3.14126144"
                        z3="1.30812802"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.39376966"
                        y3="0.79400831"
                        z3="-0.55799346"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.02843437"
                        y3="0.27260502"
                        z3="1.39594524"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.16122377"
                        y3="-3.22058691"
                        z3="0.68041893"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.51487999"
                        y3="-4.27998819"
                        z3="-0.74211203"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.52082831"
                        y3="0.38025969"
                        z3="0.17947091"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.22959368"
                        y3="-0.20934913"
                        z3="-1.13602272"/>
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                        id="a28"
                        x3="-0.20100992"
                        y3="-4.41402539"
                        z3="1.43051195"/>
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                        id="a29"
                        x3="-6.3334151"
                        y3="-0.07318406"
                        z3="1.50737165"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.63573464"
                        y3="-5.48880527"
                        z3="1.04639724"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.68048724"
                        y3="2.37170903"
                        z3="-1.28144576"/>
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                        id="a32"
                        x3="1.07661029"
                        y3="0.92409725"
                        z3="0.76937091"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.00785037"
                        y3="2.27726296"
                        z3="1.28959531"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.01171933"
                        y3="0.59682349"
                        z3="-1.96716575"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.68932892"
                        y3="0.22040952"
                        z3="-2.46306305"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.35975358"
                        y3="4.79027552"
                        z3="1.27222597"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.76441792"
                        y3="1.22196191"
                        z3="0.36113601"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.72641441"
                        y3="5.04787384"
                        z3="2.13840461"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.41159271"
                        y3="3.23710673"
                        z3="1.67356769"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.47319988"
                        y3="1.15322631"
                        z3="-1.58911087"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.05830842"
                        y3="0.2220045"
                        z3="1.89876599"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.78888797"
                        y3="-2.36192014"
                        z3="0.93405254"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.19364044"
                        y3="-4.24725884"
                        z3="-1.60115437"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.52347189"
                        y3="0.4052549"
                        z3="-0.25749453"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.66865565"
                        y3="-0.89925689"
                        z3="-1.78208733"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.66795226"
                        y3="-0.75879995"
                        z3="-0.28073211"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.03163655"
                        y3="0.28889089"
                        z3="-1.71293603"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.86459344"
                        y3="-4.51557042"
                        z3="2.29444597"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.18450153"
                        y3="-0.40401722"
                        z3="2.11340747"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.63260041"
                        y3="-6.43127721"
                        z3="1.60571052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" 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 a43" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" 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/C22H20N2O6/c1-27-19-8-2-3-9-20(19)28-14-18(30-22(26)17-7-5-11-24-13-17)15-29-21(25)16-6-4-10-23-12-16/h2-13,18H,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,19,28,26,24,22,18,15,30,29,25,23,10,11,20,16,9,14,12,17,13,8,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:50OOOOO1O1N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s2;s1s5;s4s12;s12;s13;s3s6;s14;s15;s17;s18s19;s16;s7s16;s20;s8s20;s22;s4;s24;s7s26;s8s28;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029237</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H20N2O6)]</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="-1.75008"
                        y3="1.0791"
                        z3="0.02109"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.42922"
                        y3="2.81205"
                        z3="-0.17776"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.02028"
                        y3="-0.90184"
                        z3="-0.82079"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.23185"
                        y3="0.77117"
                        z3="-0.67858"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.95606"
                        y3="1.5813"
                        z3="-1.91407"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.56097"
                        y3="-1.83463"
                        z3="-2.30741"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.11147"
                        y3="-0.13228"
                        z3="2.11997"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.48771"
                        y3="-5.43786"
                        z3="-0.0235"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.48527"
                        y3="1.46809"
                        z3="-0.67357"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5175"
                        y3="1.81472"
                        z3="0.43315"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.00565"
                        y3="0.36024"
                        z3="-1.60987"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7364"
                        y3="2.87747"
                        z3="0.36103"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9260"
                        y3="1.17548"
                        z3="-0.72599"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.69367"
                        y3="1.85486"
                        z3="0.08325"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.11427"
                        y3="4.01668"
                        z3="1.09579"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.11757"
                        y3="0.74156"
                        z3="0.05815"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.83035"
                        y3="-1.93264"
                        z3="-1.29005"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.01676"
                        y3="1.99412"
                        z3="0.5656"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.43959"
                        y3="4.15652"
                        z3="1.57143"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.71632"
                        y3="-3.14702"
                        z3="-0.43157"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.38343"
                        y3="3.14126"
                        z3="1.30813"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.39377"
                        y3="0.79401"
                        z3="-0.55799"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.02843"
                        y3="0.27261"
                        z3="1.39595"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.16122"
                        y3="-3.22059"
                        z3="0.68042"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.51488"
                        y3="-4.27999"
                        z3="-0.74211"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.52083"
                        y3="0.38026"
                        z3="0.17947"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.22959"
                        y3="-0.20935"
                        z3="-1.13602"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.20101"
                        y3="-4.41403"
                        z3="1.43051"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.33342"
                        y3="-0.07318"
                        z3="1.50737"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.63574"
                        y3="-5.48881"
                        z3="1.0464"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.68049"
                        y3="2.37171"
                        z3="-1.28145"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.07661"
                        y3="0.9241"
                        z3="0.76937"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.00785"
                        y3="2.27726"
                        z3="1.2896"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.01172"
                        y3="0.59682"
                        z3="-1.96717"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.68933"
                        y3="0.22041"
                        z3="-2.46306"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.35975"
                        y3="4.79028"
                        z3="1.27223"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.76442"
                        y3="1.22196"
                        z3="0.36114"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.72641"
                        y3="5.04787"
                        z3="2.13841"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.41159"
                        y3="3.23711"
                        z3="1.67357"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.4732"
                        y3="1.15323"
                        z3="-1.58911"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.05831"
                        y3="0.22201"
                        z3="1.89877"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.78889"
                        y3="-2.36192"
                        z3="0.93405"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.19364"
                        y3="-4.24726"
                        z3="-1.60115"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.52347"
                        y3="0.40526"
                        z3="-0.2575"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.66866"
                        y3="-0.89926"
                        z3="-1.78209"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.66795"
                        y3="-0.7588"
                        z3="-0.28073"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.03164"
                        y3="0.28889"
                        z3="-1.71294"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.86459"
                        y3="-4.51557"
                        z3="2.29445"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.1845"
                        y3="-0.40402"
                        z3="2.11341"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.6326"
                        y3="-6.43128"
                        z3="1.60571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" 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 a43" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 20 N 2 O 6"/>
               <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/C22H20N2O6/c1-27-19-8-2-3-9-20(19)28-14-18(30-22(26)17-7-5-11-24-13-17)15-29-21(25)16-6-4-10-23-12-16/h2-13,18H,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,19,28,26,24,22,18,15,30,29,25,23,10,11,20,16,9,14,12,17,13,8,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:50OOOOO1O1N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s2;s1s5;s4s12;s12;s13;s3s6;s14;s15;s17;s18s19;s16;s7s16;s20;s8s20;s22;s4;s24;s7s26;s8s28;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;/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-15051.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=000029237-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000029237</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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">0.000208 0.000050 0.097749 0.024455</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">-1.355069e-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">2755.5954746768</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">800</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.750079"
                                 y3="1.079105"
                                 z3="0.021088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.429218"
                                 y3="2.812048"
                                 z3="-0.177759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.020283"
                                 y3="-0.901836"
                                 z3="-0.820788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.231848"
                                 y3="0.771169"
                                 z3="-0.678582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.956064"
                                 y3="1.581295"
                                 z3="-1.914074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.560971"
                                 y3="-1.834627"
                                 z3="-2.307414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.111472"
                                 y3="-0.132276"
                                 z3="2.119968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.487713"
                                 y3="-5.437861"
                                 z3="-0.023498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.485273"
                                 y3="1.468091"
                                 z3="-0.673568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.517499"
                                 y3="1.814722"
                                 z3="0.433148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.005647"
                                 y3="0.360243"
                                 z3="-1.609869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.736397"
                                 y3="2.877469"
                                 z3="0.361034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.925996"
                                 y3="1.175484"
                                 z3="-0.725986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.69367"
                                 y3="1.854858"
                                 z3="0.083252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.114267"
                                 y3="4.016678"
                                 z3="1.095785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.11757"
                                 y3="0.741556"
                                 z3="0.058145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.830345"
                                 y3="-1.932635"
                                 z3="-1.290053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.016756"
                                 y3="1.994116"
                                 z3="0.565596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.439591"
                                 y3="4.156524"
                                 z3="1.571431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.716321"
                                 y3="-3.147015"
                                 z3="-0.431568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.383431"
                                 y3="3.141261"
                                 z3="1.308128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.39377"
                                 y3="0.794008"
                                 z3="-0.557993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.028434"
                                 y3="0.272605"
                                 z3="1.395945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.161224"
                                 y3="-3.220587"
                                 z3="0.680419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.51488"
                                 y3="-4.279988"
                                 z3="-0.742112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.520828"
                                 y3="0.38026"
                                 z3="0.179471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.229594"
                                 y3="-0.209349"
                                 z3="-1.136023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.20101"
                                 y3="-4.414025"
                                 z3="1.430512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.333415"
                                 y3="-0.073184"
                                 z3="1.507372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.635735"
                                 y3="-5.488805"
                                 z3="1.046397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.680487"
                                 y3="2.371709"
                                 z3="-1.281446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.07661"
                                 y3="0.924097"
                                 z3="0.769371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.00785"
                                 y3="2.277263"
                                 z3="1.289595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.011719"
                                 y3="0.596823"
                                 z3="-1.967166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.689329"
                                 y3="0.22041"
                                 z3="-2.463063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.359754"
                                 y3="4.790276"
                                 z3="1.272226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.764418"
                                 y3="1.221962"
                                 z3="0.361136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.726414"
                                 y3="5.047874"
                                 z3="2.138405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.411593"
                                 y3="3.237107"
                                 z3="1.673568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.4732"
                                 y3="1.153226"
                                 z3="-1.589111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.058308"
                                 y3="0.222005"
                                 z3="1.898766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.788888"
                                 y3="-2.36192"
                                 z3="0.934053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.19364"
                                 y3="-4.247259"
                                 z3="-1.601154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.523472"
                                 y3="0.405255"
                                 z3="-0.257495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.668656"
                                 y3="-0.899257"
                                 z3="-1.782087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.667952"
                                 y3="-0.7588"
                                 z3="-0.280732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.031637"
                                 y3="0.288891"
                                 z3="-1.712936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.864593"
                                 y3="-4.51557"
                                 z3="2.294446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.184502"
                                 y3="-0.404017"
                                 z3="2.113407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.6326"
                                 y3="-6.431277"
                                 z3="1.605711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" 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 a43" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.24519999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O6/c1-27-19-8-2-3-9-20(19)28-14-18(30-22(26)17-7-5-11-24-13-17)15-29-21(25)16-6-4-10-23-12-16/h2-13,18H,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,19,28,26,24,22,18,15,30,29,25,23,10,11,20,16,9,14,12,17,13,8,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:50OOOOO1O1N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s2;s1s5;s4s12;s12;s13;s3s6;s14;s15;s17;s18s19;s16;s7s16;s20;s8s20;s22;s4;s24;s7s26;s8s28;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.183607 10.920010 13.327330 13.317430 14.350416 2.556614 4.961928 7.377782 10.856960 0.000000 6.043844 4.621984 3.772894 2.049109 7.075131 2.364999 9.638721 5.333674 4.907981 4.711978 3.887995 4.441366 6.993521 3.326449 5.723278 8.167254 3.060388 3.962398 6.115664 3.948747 5.368023 9.300168 8.409420 5.110821 4.141213 10.455164 1.099101 6.135854 10.561456 6.185700 5.464879 4.068570 5.748235 3.054803 4.550760 6.588842 3.672219 7.201214 6.047707 9.371417 7.749707 5.420931 3.662994 11.370570 0.000000 6.682822 4.821925 4.681127 2.135763 8.140606 3.862405 10.089253 5.663365 5.627530 4.935474 4.986120 4.167160 7.849061 2.812991 5.207103 8.919154 4.138097 2.901117 5.257667 4.619709 4.271635 10.184613 8.916399 5.505011 4.749052 11.256022 1.107058 6.324225 11.166802 6.355548 6.277525 4.102755 5.791954 4.248507 5.867016 6.207391 2.353221 6.290716 4.777745 10.402435 8.087477 5.815737 4.476056 12.246893 1.808974 0.000000 7.044356 4.658381 5.227564 2.131131 8.094080 4.111965 10.851322 6.943291 5.736471 5.226019 5.038844 4.033635 8.067468 2.732892 5.045951 9.330039 4.771254 2.846001 5.108441 5.662977 4.169724 10.501340 9.578637 6.708978 5.846771 11.706793 1.106501 7.705795 11.818032 7.766572 6.095299 4.712491 6.193968 4.039702 5.770341 6.025995 2.389428 6.129756 4.697304 10.541063 8.859801 6.921839 5.351951 12.639724 1.809474 1.811389 0.000000 6.103493 8.066434 4.852501 7.319107 7.697899 5.852173 6.105710 3.428823 6.690081 6.741454 6.305158 8.447617 6.764650 8.139379 9.490383 6.574213 4.732124 8.941767 10.191287 3.435605 9.931651 7.539328 5.808943 2.185587 3.864981 7.774012 7.500826 1.094091 7.089590 2.180779 7.762442 5.973617 6.919994 6.915088 6.715215 9.901521 8.977792 11.078952 10.650464 8.273846 5.235797 2.548452 4.959887 8.664156 7.088455 7.166165 8.596946 0.000000 6.009193 9.475689 7.795271 10.847885 6.167800 9.903212 2.090775 10.252476 7.493443 8.189438 8.122982 10.595433 5.356477 11.294188 11.253566 3.865554 8.840701 12.530661 12.498472 8.742079 13.083211 3.431962 3.306559 7.701490 9.942655 2.189900 11.869216 8.081811 1.095937 9.388806 7.844227 8.474449 7.705340 9.210363 7.970023 10.898674 13.167718 13.099376 14.082082 4.366028 4.178929 6.791770 10.794351 2.528042 11.541715 12.097043 12.820104 7.541810 0.000000 8.037041 9.447456 6.069394 7.990577 9.458790 6.107668 8.540271 2.091032 8.297275 8.329745 7.541357 9.624341 8.715689 8.963708 10.750742 8.741202 5.353721 9.554575 11.251484 3.865733 10.690764 9.654196 8.167697 3.434363 3.304351 9.980117 7.692065 2.189727 9.431881 1.095945 9.356946 7.416073 8.737779 7.893248 7.908689 11.358588 9.298204 12.198934 11.264058 10.247554 7.614121 4.362501 4.182196 10.804222 7.162266 7.212470 8.690547 2.527029 9.883962 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H20N2O6</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="-1.527515"
                                 y3="-1.435675"
                                 z3="0.101641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.967439"
                                 y3="-2.384318"
                                 z3="0.291203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.239889"
                                 y3="0.947866"
                                 z3="0.755717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.265507"
                                 y3="0.041583"
                                 z3="0.600247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.545194"
                                 y3="-2.065631"
                                 z3="2.106368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.077737"
                                 y3="2.30482"
                                 z3="2.125539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.120738"
                                 y3="-1.164283"
                                 z3="-1.944527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.133453"
                                 y3="5.633547"
                                 z3="-0.371026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.192789"
                                 y3="-1.479337"
                                 z3="0.772604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.838938"
                                 y3="-1.663814"
                                 z3="-0.346338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.040418"
                                 y3="-0.230511"
                                 z3="1.621177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.243155"
                                 y3="-2.187891"
                                 z3="-0.289538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.634034"
                                 y3="-1.745346"
                                 z3="0.895309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.946734"
                                 y3="-0.958272"
                                 z3="-0.109874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.855956"
                                 y3="-3.258895"
                                 z3="-0.966198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.909673"
                                 y3="-1.647488"
                                 z3="0.129689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.322615"
                                 y3="2.165057"
                                 z3="1.131205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.256026"
                                 y3="-0.826132"
                                 z3="-0.630354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.167702"
                                 y3="-3.126363"
                                 z3="-1.480042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.084462"
                                 y3="3.260614"
                                 z3="0.204512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.859582"
                                 y3="-1.907915"
                                 z3="-1.313884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.126625"
                                 y3="-1.946143"
                                 z3="0.793689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.958654"
                                 y3="-1.262637"
                                 z3="-1.236715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.978991"
                                 y3="3.057336"
                                 z3="-0.877389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.440095"
                                 y3="4.563667"
                                 z3="0.415829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.333865"
                                 y3="-1.850078"
                                 z3="0.07352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.021926"
                                 y3="1.25171"
                                 z3="0.96023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.306722"
                                 y3="4.156765"
                                 z3="-1.697368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.283441"
                                 y3="-1.457318"
                                 z3="-1.285617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.730122"
                                 y3="5.41695"
                                 z3="-1.410479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.163105"
                                 y3="-2.360193"
                                 z3="1.441454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.17216"
                                 y3="-0.694531"
                                 z3="-0.756603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.415278"
                                 y3="-2.290646"
                                 z3="-1.153203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.092284"
                                 y3="-0.205197"
                                 z3="1.955246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.63883"
                                 y3="-0.191778"
                                 z3="2.488377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.294888"
                                 y3="-4.193687"
                                 z3="-1.0674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.811351"
                                 y3="0.107608"
                                 z3="-0.500868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.638747"
                                 y3="-3.965813"
                                 z3="-2.001264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.874393"
                                 y3="-1.792573"
                                 z3="-1.709742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.099823"
                                 y3="-2.243038"
                                 z3="1.847106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.036754"
                                 y3="-1.02753"
                                 z3="-1.77649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.39878"
                                 y3="2.063432"
                                 z3="-1.05496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.126438"
                                 y3="4.744315"
                                 z3="1.250119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.294672"
                                 y3="-2.072166"
                                 z3="0.547214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.331874"
                                 y3="1.838628"
                                 z3="1.582628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.304657"
                                 y3="1.826829"
                                 z3="0.057524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.928768"
                                 y3="0.988886"
                                 z3="1.537209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.994143"
                                 y3="4.046086"
                                 z3="-2.54131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.20033"
                                 y3="-1.370246"
                                 z3="-1.879596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.960704"
                                 y3="6.293847"
                                 z3="-2.026091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" 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 a43" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 20 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.24519999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H20N2O6/c1-27-19-8-2-3-9-20(19)28-14-18(30-22(26)17-7-5-11-24-13-17)15-29-21(25)16-6-4-10-23-12-16/h2-13,18H,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,21,19,28,26,24,22,18,15,30,29,25,23,10,11,20,16,9,14,12,17,13,8,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:50OOOOO1O1N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s2;s1s5;s4s12;s12;s13;s3s6;s14;s15;s17;s18s19;s16;s7s16;s20;s8s20;s22;s4;s24;s7s26;s8s28;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1589926 0.0983211 0.0694761</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= 24310 NPrTT= 125940 LenC2= 19194 LenP2D= 57241.</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= 340 RedAO= T EigKep= 6.67D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 313 314 314 315 315 MxSgAt= 50 MxSgA2= 50.</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">-1408.97689749961</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.08392561046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107028110851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.10782104290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023895432436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.73142475182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.376396291078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.35003592342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.618611171604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37357953120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023543607776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37909348063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005513949433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37943286624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000339385612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37947729790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044431657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37948806116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010763257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37956755166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079490501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37956631844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001233219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37956828029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001961848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37956835784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37956845450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37956845625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37956845653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37956845652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.37956845658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1409.37956846</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">1.402789796413e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.801791858633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.234027019087e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1700485945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      370770 IEndB=      370770 NGot=  4160749568 MDV=  2480089364</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2480089364 LenY=  2479973323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57970 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 4160748724 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1700130134.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 5.19D+02 9.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 2.28D+02 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 1.13D+00 7.85D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 9.52D-04 2.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 1.98D-07 5.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 1.60D-11 4.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 2.27D-15 2.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 745 with 153 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 269.39 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">324.769 5.226 264.840 12.887 -8.775 218.555</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">535.436 32.887 466.871 41.642 -23.993 479.100</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">PT5791.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 09:54:43 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-18.82280 -18.81956 -18.80200 -18.78524 -18.77647 -18.77325 -14.01866 -14.01574 -10.04782 -10.04507 -9.98129 -9.97242 -9.96515 -9.96360 -9.96022 -9.95874 -9.95829 -9.95583 -9.95458 -9.95032 -9.94962 -9.94747 -9.94518 -9.94284 -9.93752 -9.93462 -9.91417 -9.91293 -9.91124 -9.90849 -1.02685 -1.01941 -0.97923 -0.95671 -0.94848 -0.94197 -0.88460 -0.88180 -0.78072 -0.76569 -0.75996 -0.74216 -0.72069 -0.71622 -0.68963 -0.68465 -0.65677 -0.63635 -0.62072 -0.60840 -0.59277 -0.58762 -0.57039 -0.55431 -0.54850 -0.53722 -0.50979 -0.50299 -0.48900 -0.48476 -0.47065 -0.46516 -0.46198 -0.45312 -0.45239 -0.44721 -0.43709 -0.43076 -0.41970 -0.41736 -0.41489 -0.41333 -0.41138 -0.41011 -0.40068 -0.39777 -0.39632 -0.37731 -0.37454 -0.37385 -0.37252 -0.36990 -0.35851 -0.35614 -0.34924 -0.34701 -0.34233 -0.33782 -0.33045 -0.32400 -0.31541 -0.30385 -0.28578 -0.28237 -0.28107 -0.27754 -0.27571 -0.26639 -0.26099 -0.25780 -0.24913 -0.24491 -0.23782 -0.22155 -0.21791 -0.21505 -0.19671</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.10852 -0.10579 -0.07790 -0.07483 -0.04217 -0.03353 -0.02077 -0.01843 0.00916 0.02390 0.05021 0.07674 0.07950 0.08243 0.08603 0.08755 0.09124 0.09489 0.10186 0.11070 0.11145 0.11579 0.12106 0.12234 0.12609 0.12880 0.13004 0.13486 0.14299 0.14404 0.14485 0.14953 0.15586 0.15822 0.16331 0.16713 0.17035 0.17212 0.17876 0.17954 0.19052 0.19424 0.19703 0.20372 0.21237 0.21468 0.21753 0.21945 0.22465 0.22943 0.24151 0.24421 0.24651 0.25589 0.25661 0.25900 0.26080 0.26420 0.27024 0.27391 0.27869 0.28205 0.28586 0.29692 0.30242 0.30913 0.31184 0.31399 0.31715 0.31783 0.32491 0.33112 0.33331 0.33465 0.33841 0.34212 0.34427 0.34781 0.35005 0.35731 0.36188 0.36887 0.37386 0.37602 0.37983 0.38101 0.38510 0.38581 0.39172 0.39288 0.39413 0.39996 0.40426 0.40739 0.41250 0.41738 0.41938 0.42412 0.42700 0.42929 0.44041 0.44426 0.44591 0.45069 0.45256 0.46612 0.46896 0.47938 0.49126 0.49951 0.50113 0.51213 0.52449 0.53903 0.54093 0.54536 0.56501 0.57608 0.58832 0.59780 0.59997 0.60639 0.61013 0.61392 0.61447 0.61756 0.61820 0.62446 0.63491 0.64501 0.64546 0.65352 0.66306 0.67273 0.70094 0.70685 0.72577 0.73813 0.74155 0.76211 0.76972 0.80358 0.80833 0.81860 0.82577 0.84366 0.84887 0.86209 0.87555 0.88084 0.88308 0.89938 0.90495 0.90595 0.91136 0.92267 0.92384 0.93150 0.94107 0.94899 0.96435 0.97706 0.98220 1.00115 1.00782 1.01692 1.02101 1.03268 1.05876 1.06813 1.07748 1.08298 1.11100 1.11278 1.11906 1.12426 1.12911 1.14992 1.16330 1.16820 1.18089 1.19169 1.21198 1.21548 1.24311 1.27042 1.28624 1.29817 1.30182 1.33379 1.34015 1.36025 1.37509 1.40170 1.45352 1.47193 1.47532 1.68613 1.70318 1.75680 1.79766 1.79886 1.82816 22.26742 22.27837 22.29110 22.44541 22.45127 22.46569 22.52173 22.53133 22.54065 22.55112 22.57400 22.57596 22.58380 22.59680 22.61717 22.63280 22.64094 22.64572 22.66038 22.70342 22.70759 22.76665 31.49830 31.50033 41.50848 41.51510 41.55080 41.55611 41.56292 41.56736</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.296340 -0.300926 -0.283430 -0.289312 -0.249032 -0.270473 -0.000811 -0.001707 -0.027693 -0.355779 -0.301710 0.237165 0.221335 0.228208 -0.342109 0.212774 0.247688 -0.329743 -0.227270 0.212383 -0.239489 -0.257481 -0.423293 -0.266439 -0.420505 -0.179622 -0.562020 -0.178450 -0.316344 -0.317639 0.269981 0.242963 0.226841 0.285587 0.266090 0.250351 0.244721 0.230245 0.227021 0.280412 0.277440 0.284598 0.278316 0.240280 0.290729 0.218501 0.226588 0.239778 0.249222 0.248399</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">-0.296340 -0.300926 -0.283430 -0.289312 -0.249032 -0.270473 -0.000811 -0.001707 0.242288 0.114026 0.249968 0.237165 0.221335 0.228208 -0.091758 0.212774 0.247688 -0.085021 0.002975 0.212383 -0.012468 0.022931 -0.145853 0.018159 -0.142189 0.060657 0.173798 0.061328 -0.067123 -0.069241</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">-2.89406516e-01 -3.18631745e-01 -8.63155858e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.24769146e+02 5.22620579e+00 2.64840175e+02 1.28868686e+01 -8.77497297e+00 2.18554770e+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">-4.0090 -3.1327 0.0004 0.0005 0.0008 2.5678 13.6694 15.6692 16.5215</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">13.3417 15.1856 16.3850 20.4231 26.5614 36.3154 57.2388 59.5725 64.3236 81.1266 86.2235 101.0699 104.5482 141.1063 156.2488 160.5184 173.8780 199.1021 211.8278 235.1035 246.8289 254.1346 274.6591 289.6906 317.2947 328.8219 342.5898 371.2702 374.5784 379.3693 418.0098 431.2495 432.9089 455.9445 459.9805 483.4042 510.7547 532.0085 559.7600 595.2512 607.7701 610.1493 623.1394 685.6386 687.0025 695.9170 699.5945 717.5079 719.5027 720.7337 734.0310 754.7710 790.7669 809.0594 817.6690 832.1097 833.8256 837.7799 847.0227 889.6551 926.8729 928.3657 939.3278 944.9906 954.9622 966.6928 969.1001 969.4023 976.7877 995.9570 996.7766 1000.9325 1006.3946 1007.0161 1022.1536 1023.6211 1036.5883 1065.0599 1075.0181 1086.5961 1101.8606 1107.7923 1115.4515 1120.3476 1140.5049 1156.6861 1165.9777 1180.2092 1193.8559 1196.3355 1200.2841 1228.7866 1237.9772 1241.8793 1253.7753 1264.1400 1303.5597 1312.0157 1312.7359 1325.5218 1326.2315 1341.3513 1359.4152 1377.7717 1378.9760 1408.0569 1412.2702 1429.4903 1444.5788 1453.3947 1454.2351 1460.8268 1469.9559 1478.1175 1483.0755 1485.9718 1550.7573 1550.9015 1582.7159 1585.1924 1588.4888 1602.2266 1618.0253 1618.8551 2965.6688 3001.2983 3031.4314 3041.4259 3058.1163 3077.1434 3108.0961 3132.0759 3135.5121 3136.9966 3137.2191 3149.4905 3149.5148 3155.6694 3161.6085 3162.7920 3162.8337 3174.4002 3175.7303 3181.5448</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">6.3990 6.2059 5.6620 4.7998 5.3830 5.4695 7.2042 5.5519 7.2555 7.2595 7.2518 4.1802 3.9443 4.2479 4.5512 6.7325 4.3068 4.8045 4.5097 3.2614 2.7136 4.9511 3.4662 1.7613 3.8539 4.7447 5.8696 3.3248 2.9332 3.9598 3.8770 4.7781 4.1905 5.9269 5.5933 4.1733 5.3111 4.9415 4.3313 5.6329 7.6005 7.7040 5.9405 7.0170 7.0818 7.3626 7.0026 4.4485 1.8986 1.8453 4.1238 1.2871 6.3717 6.4983 6.6045 1.7235 1.7391 3.3153 1.6630 3.3277 1.7899 1.8609 1.3762 1.3647 6.7679 1.4974 1.5094 1.3135 8.7943 2.6926 4.0530 3.2246 1.3854 1.3825 4.4290 4.2476 2.0194 2.8606 2.8212 2.5056 2.0997 1.6193 1.2510 1.6670 1.8658 1.6055 1.1841 1.1974 1.6422 1.3129 1.3007 1.2867 2.8176 2.3527 2.9824 1.4957 1.5028 9.6769 10.4915 1.2593 1.2582 1.5330 1.4439 1.4973 8.6814 2.1459 2.1817 1.5526 1.5215 1.9939 2.1553 1.1289 1.1728 1.0891 1.2647 1.5975 5.9471 5.9127 5.9178 5.9228 6.9656 6.6280 11.6545 10.8622 1.0322 1.0582 1.0629 1.0781 1.1042 1.1066 1.1085 1.1009 1.0855 1.0888 1.0887 1.0925 1.0901 1.0914 1.0928 1.0926 1.0938 1.1002 1.1004 1.0992</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0007 0.0008 0.0009 0.0012 0.0022 0.0042 0.0139 0.0116 0.0177 0.0282 0.0318 0.0252 0.0254 0.0498 0.0655 0.1022 0.0767 0.1122 0.1192 0.1062 0.0974 0.1884 0.1541 0.0871 0.2286 0.3023 0.4059 0.2700 0.2425 0.3358 0.3991 0.5236 0.4627 0.7259 0.6973 0.5746 0.8163 0.8240 0.7996 1.1759 1.6541 1.6898 1.3591 1.9435 1.9693 2.1008 2.0193 1.3493 0.5791 0.5648 1.3091 0.4320 2.3475 2.5062 2.6016 0.7031 0.7124 1.3710 0.7029 1.5518 0.9060 0.9450 0.7154 0.7180 3.6364 0.8245 0.8352 0.7273 4.9437 1.5736 2.3726 1.9034 0.8267 0.8260 2.7264 2.6223 1.2785 1.9118 1.9210 1.7430 1.5020 1.1708 0.9171 1.2328 1.4299 1.2655 0.9485 0.9827 1.3790 1.1071 1.1041 1.1447 2.5443 2.1379 2.7622 1.4083 1.5045 9.8145 10.6522 1.3037 1.3038 1.6251 1.5721 1.6746 9.7264 2.5067 2.5637 1.8693 1.8707 2.4816 2.6855 1.4194 1.4930 1.4019 1.6389 2.0784 8.4265 8.3792 8.7341 8.7688 10.3556 10.0249 17.9770 16.7719 5.3489 5.6163 5.7549 5.8758 6.0840 6.1738 6.3094 6.3629 6.2875 6.3130 6.3133 6.3850 6.3711 6.4038 6.4357 6.4395 6.4470 6.5318 6.5385 6.5552</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.0749 0.5068 0.7857 0.4376 2.1631 2.3672 0.6163 1.1871 2.8416 2.5993 1.5356 1.3542 5.7789 0.7861 1.5015 2.0564 1.3266 4.8925 4.9302 1.7551 2.1316 4.8398 26.2293 11.2476 4.5632 12.6979 0.7429 5.1401 0.3666 2.7791 5.3916 8.1409 2.6416 1.7420 14.5114 0.8558 1.2041 3.5240 0.4831 3.7383 0.5215 2.8144 4.6478 4.1559 1.3610 8.2435 6.0546 13.5440 37.2117 85.5890 19.9191 91.1338 15.6637 4.8305 4.6977 17.4441 19.6337 11.7485 4.1752 9.7259 1.1833 4.0485 1.4533 1.4316 51.4494 1.5693 2.0392 0.5933 33.8416 21.0540 113.5506 60.1888 0.4836 0.6621 20.5006 4.2170 21.3754 346.9864 148.8264 136.7155 58.0675 8.5746 0.2780 44.4735 1.8542 18.9200 11.9639 15.3123 51.0657 5.0731 5.6465 35.9509 414.7664 271.9518 197.6103 10.2384 17.4840 1.3256 6.0823 5.3176 2.5921 8.5288 7.0193 15.6490 7.4977 29.5658 17.1772 16.6629 25.8070 19.3639 9.9728 30.7377 81.8481 3.1807 69.5431 54.7116 4.8235 15.5993 36.8753 36.5801 3.8914 16.5104 207.1295 180.8302 53.8415 30.3685 11.5505 6.0944 40.8360 22.0588 3.4592 0.9132 0.9035 10.0681 11.8460 4.2476 13.9596 7.5562 13.1199 9.0607 17.9839 14.4031 16.4682 8.0066</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">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</array>
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      </module>
   </module>
</module>
