<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.94973"
                        y3="0.60786"
                        z3="0.00566"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.94974"
                        y3="-0.60787"
                        z3="-0.0019"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.66203"
                        y3="2.74802"
                        z3="-0.01049"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.43902"
                        y3="-1.35143"
                        z3="0.01647"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.66202"
                        y3="-2.74811"
                        z3="0.00122"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.43903"
                        y3="1.35144"
                        z3="0.00103"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.75038"
                        y3="2.74703"
                        z3="-0.00295"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.75037"
                        y3="-2.74706"
                        z3="-0.00447"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.19898"
                        y3="0.88356"
                        z3="0.00282"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.19898"
                        y3="-0.8836"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.74752"
                        y3="-0.1589"
                        z3="-0.0022"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.74753"
                        y3="0.1589"
                        z3="0.00345"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.5684"
                        y3="1.12553"
                        z3="0.00566"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5684"
                        y3="-1.12553"
                        z3="-0.00478"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-7.50194"
                        y3="0.44765"
                        z3="0.00147"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.83008"
                        y3="-0.8023"
                        z3="0.00955"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.50195"
                        y3="-0.44771"
                        z3="0.00417"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.83009"
                        y3="0.80226"
                        z3="0.00417"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.50239"
                        y3="1.5653"
                        z3="-0.00327"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.34985"
                        y3="-0.57752"
                        z3="0.01066"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.50239"
                        y3="-1.56537"
                        z3="0.0018"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.34986"
                        y3="0.57751"
                        z3="0.00177"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.93745"
                        y3="1.55771"
                        z3="0.00133"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.93745"
                        y3="-1.55774"
                        z3="-0.0023"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-8.88027"
                        y3="0.51944"
                        z3="-0.00109"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.53065"
                        y3="-1.99148"
                        z3="0.01512"/>
                  <atom elementType="C"
                        id="a27"
                        x3="8.88028"
                        y3="-0.51953"
                        z3="0.00615"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.53067"
                        y3="1.99145"
                        z3="0.00617"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-9.60152"
                        y3="-0.69677"
                        z3="0.0046"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-8.94291"
                        y3="-1.92216"
                        z3="0.0125"/>
                  <atom elementType="C"
                        id="a31"
                        x3="9.60154"
                        y3="0.69668"
                        z3="0.0082"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.94293"
                        y3="1.9221"
                        z3="0.00821"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.02402"
                        y3="-0.76993"
                        z3="-0.8878"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.02797"
                        y3="-0.78286"
                        z3="0.87321"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.02409"
                        y3="0.76962"
                        z3="0.88926"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.0279"
                        y3="0.78316"
                        z3="-0.87174"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.43531"
                        y3="1.74699"
                        z3="-0.8957"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.43314"
                        y3="1.7372"
                        z3="0.91334"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.43414"
                        y3="-1.74796"
                        z3="0.89573"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.43432"
                        y3="-1.73621"
                        z3="-0.9133"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.39975"
                        y3="1.47929"
                        z3="-0.00729"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.0169"
                        y3="-2.95421"
                        z3="0.02133"/>
                  <atom elementType="H"
                        id="a43"
                        x3="9.39975"
                        y3="-1.4794"
                        z3="0.00615"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.01692"
                        y3="2.9542"
                        z3="0.00618"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-10.69286"
                        y3="-0.6639"
                        z3="0.0027"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-9.51766"
                        y3="-2.85041"
                        z3="0.0168"/>
                  <atom elementType="H"
                        id="a47"
                        x3="10.69288"
                        y3="0.66379"
                        z3="0.00979"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.51769"
                        y3="2.85036"
                        z3="0.00981"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
               </bondArray>
               <formula concise="C22H16N2O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.2439999999997</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/C22H16N2O8/c25-17-13-7-1-2-8-14(13)18(26)23(17)21(29)31-11-5-6-12-32-22(30)24-19(27)15-9-3-4-10-16(15)20(24)28/h1-4,7-10H,5-6,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,11,12,25,26,27,28,13,14,15,16,17,18,19,20,21,22,23,24,9,10,3,4,5,6,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:48OOO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;;s15;;s17;s3s9s15;s4s9s16;s5s10s17;s6s10s18;s1s7s9;s2s8s10;s15;s16;s17;s18;s25;s26s29;s27;s28s31;s11;s11;s12;s12;s13;s13;s14;s14;s25;s26;s27;s28;s29;s30;s31;s32;/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-21923.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=000232826.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232826</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 25 25 26 26 27 27 28 28 29 29 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">13 23 14 24 19 20 21 22 23 24 19 20 23 21 22 24 12 13 33 34 14 35 36 37 38 39 40 16 19 25 20 26 18 21 27 22 28 29 41 30 42 31 43 32 44 30 45 46 32 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4752 1.3703 1.4752 1.3703 1.1935 1.1952 1.1935 1.1952 1.2039 1.2039 1.4709 1.4689 1.4304 1.4709 1.4689 1.4304 1.5285 1.5244 1.1109 1.111 1.5244 1.1109 1.111 1.1029 1.1029 1.1029 1.1029 1.4191 1.4994 1.3802 1.4972 1.3802 1.4191 1.4994 1.3802 1.4972 1.3802 1.414 1.0914 1.414 1.0913 1.414 1.0914 1.414 1.0913 1.3912 1.0918 1.0918 1.3912 1.0918 1.0918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">13 14 19 19 20 21 21 22 12 12 12 13 13 33 11 11 11 14 14 35 1 1 1 11 11 37 2 2 2 12 12 39 16 16 19 15 15 20 18 18 21 17 17 22 3 3 9 4 4 9 5 5 10 6 6 10 1 1 7 2 2 8 15 15 29 16 16 30 17 17 31 18 18 32 25 25 30 26 26 29 27 27 32 28 28 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">23 24 20 23 23 22 24 24 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 19 25 25 20 26 26 21 27 27 22 28 28 9 15 15 9 16 16 10 17 17 10 18 18 7 9 9 8 10 10 29 41 41 30 42 42 31 43 43 32 44 44 30 45 45 29 46 46 32 47 47 31 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">115.5752 115.575 111.717 124.2683 124.0147 111.717 124.2683 124.0146 110.5801 111.1472 111.1476 109.4832 109.4651 104.8573 110.5801 111.1469 111.1479 109.4789 109.4694 104.8573 102.0382 108.1039 108.0271 113.9284 113.9237 110.2014 102.038 108.0864 108.0448 113.9269 113.9252 110.2014 109.9349 121.2403 128.8248 109.6239 121.2389 129.1372 109.9349 121.2403 128.8248 109.6239 121.2388 129.1373 125.2991 130.5061 104.1948 124.4593 131.0114 104.5293 125.299 130.5062 104.1948 124.4594 131.0113 104.5293 124.9422 107.9995 127.0583 124.9422 107.9995 127.0583 117.687 121.4043 120.9087 117.6923 121.4114 120.8964 117.687 121.4043 120.9087 117.6923 121.4113 120.8964 121.0744 118.9435 119.9821 121.0672 118.954 119.9789 121.0743 118.9436 119.9821 121.0672 118.9539 119.9788</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">23 23 23 13 13 24 24 24 14 14 20 20 23 23 19 19 23 23 19 19 20 20 22 22 24 24 21 21 24 24 21 21 22 22 13 13 13 33 33 33 34 34 34 12 12 12 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 19 19 25 25 16 16 25 25 16 16 19 19 15 15 26 26 15 15 20 20 21 21 27 27 18 18 27 27 18 18 21 21 17 17 28 28 17 17 22 22 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 25 25 45 45 27 27 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">13 13 13 23 23 14 14 14 24 24 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 25 25 25 25 20 20 20 20 26 26 26 26 18 18 18 18 21 21 21 21 27 27 27 27 22 22 22 22 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 30 30 30 30 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">11 37 38 7 9 12 39 40 8 10 3 15 3 15 4 16 4 16 1 7 1 7 5 17 5 17 6 18 6 18 2 8 2 8 14 35 36 14 35 36 14 35 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 20 26 20 26 3 9 3 9 29 41 29 41 4 9 4 9 30 42 30 42 22 28 22 28 5 10 5 10 31 43 31 43 6 10 6 10 32 44 32 44 30 45 30 45 29 46 29 46 32 47 32 47 31 48 31 48 26 46 26 46 28 48 28 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-179.497 -59.0971 60.1421 0.0342 -179.9652 179.732 59.3415 -59.8978 -0.0172 179.9829 -179.9782 0.0125 0.0222 -179.9871 179.9946 -0.0105 -0.0058 179.9891 -179.8823 0.1184 0.1182 -179.8811 179.9903 -0.0069 -0.0102 179.9925 -179.9966 0.0061 0.004 -179.9934 179.9486 -0.0513 -0.052 179.9481 -179.985 58.202 -58.1835 -58.1664 -179.9794 63.6352 58.2191 -63.5939 -179.9793 -179.7258 64.0279 -63.5726 57.4813 -58.765 173.6345 -56.9446 -173.1909 59.2086 179.8379 -63.9372 63.6633 -57.3724 58.8525 -173.547 57.0534 173.2783 -59.1212 0.0036 -179.998 -179.998 0.0004 179.9804 -0.0097 -0.0178 179.9921 -0.0002 179.9998 179.9978 -0.0022 179.9984 0.004 0.0002 -179.9942 -0.0001 179.9998 179.9979 -0.0021 -0.0016 179.9993 179.999 -0.0001 -179.9919 0.0051 0.0075 -179.9955 0.0002 -179.9998 -179.9992 0.0008 -179.9998 -0.0027 -0.0008 179.9964 0.0 179.9999 -179.9989 0.0009 -0.0002 179.9999 179.9998 0.0 -0.0003 179.9998 179.9997 -0.0001 -0.0001 -180.0 179.9999 0.0 0.0001 -180.0 -179.9998 0.0002 0.0005 -179.9996 -179.9997 0.0002 -0.0001 -180.0 179.9998 -0.0001</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">272</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 25200 NPrTT= 132048 LenC2= 15554 LenP2D= 47937.</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= 352 RedAO= T EigKep= 6.55D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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 6 out of a maximum of 272</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="138">0.00389 0.00442 0.00444 0.00693 0.00698 0.00763 0.00764 0.00773 0.00789 0.00792 0.00913 0.00948 0.00965 0.01172 0.01290 0.01500 0.01501 0.01557 0.01610 0.01610 0.01747 0.01747 0.01997 0.01997 0.02060 0.02060 0.02065 0.02065 0.02079 0.02084 0.02124 0.02125 0.02184 0.02184 0.02209 0.02209 0.03742 0.03742 0.04240 0.04905 0.05218 0.05413 0.05441 0.05489 0.05667 0.07662 0.08074 0.10717 0.11063 0.11646 0.11996 0.11997 0.13419 0.13429 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.20663 0.21877 0.21916 0.21999 0.22000 0.22092 0.22521 0.22610 0.23566 0.24508 0.24530 0.24542 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25014 0.25911 0.26769 0.27284 0.29950 0.30176 0.30821 0.31206 0.31250 0.32146 0.32172 0.32496 0.32500 0.32504 0.32595 0.33365 0.33366 0.33367 0.33376 0.34080 0.34600 0.34601 0.34604 0.34606 0.34641 0.34648 0.34663 0.34668 0.35065 0.35131 0.35330 0.37492 0.38716 0.38961 0.39472 0.40936 0.40972 0.40972 0.42277 0.42926 0.45694 0.45975 0.47440 0.47515 0.47823 0.48496 0.48680 0.50854 0.50913 0.81727 1.02053 1.02865 1.07136 1.07257 1.08177</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.63367685D-06.</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">0.00145109 0.00000887 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000184 0.00000080 0.00000080</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="262">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</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">0.000337 0.000064 0.009604 0.001453</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">-7.258621e-06</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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 25 25 26 26 27 27 28 28 29 29 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">13 23 14 24 19 20 21 22 23 24 19 20 23 21 22 24 12 13 33 34 14 35 36 37 38 39 40 16 19 25 20 26 18 21 27 22 28 29 41 30 42 31 43 32 44 30 45 46 32 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4956 1.3835 1.4956 1.3835 1.2447 1.2454 1.2447 1.2454 1.246 1.246 1.4678 1.4677 1.4299 1.4678 1.4677 1.4299 1.5473 1.5282 1.1063 1.1063 1.5282 1.1063 1.1063 1.1055 1.1055 1.1055 1.1055 1.4102 1.491 1.4047 1.4924 1.4049 1.4102 1.491 1.4047 1.4924 1.4049 1.4171 1.0942 1.4171 1.0943 1.4171 1.0942 1.4171 1.0943 1.4202 1.0951 1.0951 1.4202 1.0951 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">13 14 19 19 20 21 21 22 12 12 12 13 13 33 11 11 11 14 14 35 1 1 1 11 11 37 2 2 2 12 12 39 16 16 19 15 15 20 18 18 21 17 17 22 3 3 9 4 4 9 5 5 10 6 6 10 1 1 7 2 2 8 15 15 29 16 16 30 17 17 31 18 18 32 25 25 30 26 26 29 27 27 32 28 28 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">23 24 20 23 23 22 24 24 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 19 25 25 20 26 26 21 27 27 22 28 28 9 15 15 9 16 16 10 17 17 10 18 18 7 9 9 8 10 10 29 41 41 30 42 42 31 43 43 32 44 44 30 45 45 29 46 46 32 47 47 31 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">115.025 115.0247 110.3463 122.1323 127.5214 110.3463 122.1324 127.5213 110.8826 110.5091 110.5143 108.9704 108.9636 106.8967 110.8825 110.5093 110.5141 108.9701 108.9639 106.8967 106.0921 108.5722 108.5451 112.5521 112.5293 108.4 106.0922 108.5674 108.55 112.5492 112.5322 108.4 109.4511 121.5841 128.9648 109.6969 121.5257 128.7774 109.4511 121.5841 128.9648 109.6969 121.5257 128.7774 126.7233 127.9219 105.3542 127.6097 127.2386 105.1511 126.7236 127.922 105.3544 127.6099 127.2387 105.1513 125.0791 110.2814 124.6375 125.0795 110.282 124.6382 117.42 120.7242 121.8558 117.4409 120.7166 121.8425 117.42 120.7242 121.8558 117.4409 120.7166 121.8425 121.0135 119.6759 119.3106 121.0158 119.6783 119.3059 121.0135 119.6759 119.3106 121.0158 119.6783 119.3059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">23 23 23 13 13 24 24 24 14 14 20 20 23 23 19 19 23 23 19 19 20 20 22 22 24 24 21 21 24 24 21 21 22 22 13 13 13 33 33 33 34 34 34 12 12 12 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 19 19 25 25 16 16 25 25 16 16 19 19 15 15 26 26 15 15 20 20 21 21 27 27 18 18 27 27 18 18 21 21 17 17 28 28 17 17 22 22 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 25 25 45 45 27 27 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">13 13 13 23 23 14 14 14 24 24 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 25 25 25 25 20 20 20 20 26 26 26 26 18 18 18 18 21 21 21 21 27 27 27 27 22 22 22 22 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 30 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">11 37 38 7 9 12 39 40 8 10 3 15 3 15 4 16 4 16 1 7 1 7 5 17 5 17 6 18 6 18 2 8 2 8 14 35 36 14 35 36 14 35 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 20 26 20 26 3 9 3 9 29 41 29 41 4 9 4 9 30 42 30 42 22 28 22 28 5 10 5 10 31 43 31 43 6 10 6 10 32 44 32 44 30 45 30 45 29 46 29 46 32 47 32 47 31 48 31 48 26 46 26 46 28 48 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-179.6986 -58.4988 59.1432 0.2742 -180.2167 179.7837 58.59 -59.052 -0.1213 180.0606 -180.0564 0.2198 -0.0734 180.2029 -179.9426 -0.2027 0.0756 -180.1846 -179.3191 0.1927 0.6608 -179.8274 180.0052 -0.0165 -0.0057 179.9726 180.0216 0.0044 0.0333 -179.9839 179.6831 -0.1359 -0.3299 179.8511 -179.9867 59.0701 -59.048 -59.0432 -179.9864 61.8954 59.075 -61.8682 -179.9864 -179.9025 61.4945 -61.3451 58.2493 -60.3537 176.8067 -58.0523 -176.6554 60.5051 179.9287 -61.4757 61.3637 -58.2231 60.3725 -176.7881 58.0786 176.6741 -60.4864 0.0291 -179.9852 -179.9861 -0.0005 180.1295 -0.1512 0.1463 -180.1344 -0.005 -179.9964 179.9765 -0.015 179.846 0.1049 -0.1383 180.1206 0.0062 -179.9928 179.9888 -0.0101 -0.0211 179.9887 179.9894 -0.0008 -179.999 0.023 -0.0106 180.0115 0.0004 179.9965 -179.9869 0.0092 -180.0067 0.0104 -0.0174 -180.0003 0.0006 179.9962 -179.9875 0.008 0.0047 180.0041 179.9961 -0.0045 -0.0063 179.9972 179.9926 -0.0038 0.0001 -180.001 -179.9959 0.003 -0.0002 179.9981 -179.9956 0.0026 0.0009 179.9974 -179.9984 -0.002 -0.0002 -179.9984 -179.9991</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.949732"
                                 y3="0.607862"
                                 z3="0.005664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.949738"
                                 y3="-0.607871"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.662026"
                                 y3="2.748015"
                                 z3="-0.010486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.439017"
                                 y3="-1.351431"
                                 z3="0.016473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.66202"
                                 y3="-2.748108"
                                 z3="0.001221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.439034"
                                 y3="1.35144"
                                 z3="0.001031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.750381"
                                 y3="2.747032"
                                 z3="-0.002947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.750372"
                                 y3="-2.747062"
                                 z3="-0.004474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.19898"
                                 y3="0.883561"
                                 z3="0.00282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.198984"
                                 y3="-0.883599"
                                 z3="0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.747521"
                                 y3="-0.158902"
                                 z3="-0.002196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.747525"
                                 y3="0.158901"
                                 z3="0.003451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.568398"
                                 y3="1.125534"
                                 z3="0.005658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.568403"
                                 y3="-1.125532"
                                 z3="-0.004776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.501939"
                                 y3="0.447645"
                                 z3="0.001474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.830077"
                                 y3="-0.802301"
                                 z3="0.009547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.501946"
                                 y3="-0.447713"
                                 z3="0.004166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.830091"
                                 y3="0.802263"
                                 z3="0.004172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.50239"
                                 y3="1.565298"
                                 z3="-0.003272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.349845"
                                 y3="-0.577523"
                                 z3="0.010658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.502391"
                                 y3="-1.565368"
                                 z3="0.001801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.349857"
                                 y3="0.577505"
                                 z3="0.001772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.937445"
                                 y3="1.557714"
                                 z3="0.001325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.937445"
                                 y3="-1.55774"
                                 z3="-0.002299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.880272"
                                 y3="0.519437"
                                 z3="-0.001093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.530647"
                                 y3="-1.991479"
                                 z3="0.015116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.880279"
                                 y3="-0.519528"
                                 z3="0.006152">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.530669"
                                 y3="1.991448"
                                 z3="0.006167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-9.601523"
                                 y3="-0.696765"
                                 z3="0.004599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.942907"
                                 y3="-1.922156"
                                 z3="0.012504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="9.601537"
                                 y3="0.696681"
                                 z3="0.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.942927"
                                 y3="1.922101"
                                 z3="0.008208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.024021"
                                 y3="-0.769925"
                                 z3="-0.887797">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.027966"
                                 y3="-0.782859"
                                 z3="0.873209">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.02409"
                                 y3="0.769624"
                                 z3="0.889264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.027904"
                                 y3="0.783156"
                                 z3="-0.871737">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.435309"
                                 y3="1.746986"
                                 z3="-0.895704">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.433142"
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                                 z3="0.913343">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.434139"
                                 y3="-1.74796"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.434322"
                                 y3="-1.736214"
                                 z3="-0.913303">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.399751"
                                 y3="1.47929"
                                 z3="-0.007294">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.016896"
                                 y3="-2.954212"
                                 z3="0.021325">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="9.399753"
                                 y3="-1.479404"
                                 z3="0.00615">
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                           <atom elementType="H"
                                 id="a44"
                                 x3="7.016923"
                                 y3="2.954204"
                                 z3="0.006175">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-10.692864"
                                 y3="-0.663895"
                                 z3="0.002702">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-9.517663"
                                 y3="-2.85041"
                                 z3="0.016804">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="10.692877"
                                 y3="0.663794"
                                 z3="0.009791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.517689"
                                 y3="2.850361"
                                 z3="0.009807">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                        </bondArray>
                        <formula concise="C22H16N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.2439999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16N2O8/c25-17-13-7-1-2-8-14(13)18(26)23(17)21(29)31-11-5-6-12-32-22(30)24-19(27)15-9-3-4-10-16(15)20(24)28/h1-4,7-10H,5-6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,11,12,25,26,27,28,13,14,15,16,17,18,19,20,21,22,23,24,9,10,3,4,5,6,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:48OOO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;;s15;;s17;s3s9s15;s4s9s16;s5s10s17;s6s10s18;s1s7s9;s2s8s10;s15;s16;s17;s18;s25;s26s29;s27;s28s31;s11;s11;s12;s12;s13;s13;s14;s14;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                                 y3="0.478366"
                                 z3="0.009809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.962913"
                                 y3="2.750048"
                                 z3="0.00504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                        </bondArray>
                        <formula concise="C22H16N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.2439999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16N2O8/c25-17-13-7-1-2-8-14(13)18(26)23(17)21(29)31-11-5-6-12-32-22(30)24-19(27)15-9-3-4-10-16(15)20(24)28/h1-4,7-10H,5-6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,11,12,25,26,27,28,13,14,15,16,17,18,19,20,21,22,23,24,9,10,3,4,5,6,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:48OOO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;;s15;;s17;s3s9s15;s4s9s16;s5s10s17;s6s10s18;s1s7s9;s2s8s10;s15;s16;s17;s18;s25;s26s29;s27;s28s31;s11;s11;s12;s12;s13;s13;s14;s14;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.192647 0.000000 4.327222 10.289962 0.000000 2.704628 7.971970 4.777894 0.000000 10.290074 4.327267 14.521354 11.588842 0.000000 7.971879 2.704580 11.588652 10.167788 4.777898 0.000000 2.334099 7.597546 2.828580 4.343910 11.892515 8.764582 0.000000 7.597549 2.334104 11.892381 8.764690 2.828600 4.343915 9.380436 0.000000 2.308765 8.501384 2.426672 2.436494 12.568893 10.207066 2.371152 9.838868 0.000000 8.501405 2.308774 12.568801 10.207169 2.426676 2.436496 9.838895 2.371158 10.810150 0.000000 2.416526 3.812079 6.678374 4.310769 7.876011 5.857163 4.243114 5.214342 4.713884 6.116050 0.000000 3.812079 2.416527 7.875920 5.857242 6.678475 4.310672 5.214341 4.243126 6.116035 4.713907 1.547324 0.000000 1.495647 4.948882 5.343992 4.085591 9.188668 6.523300 2.752826 6.631161 3.685197 7.239000 1.528241 2.532891 0.000000 4.948880 1.495648 9.188544 6.523404 5.344046 4.085543 6.631148 2.752824 7.238973 3.685204 2.532889 1.528240 3.886887 0.000000 4.627007 10.798218 2.460443 3.575532 14.772227 12.559581 4.351522 11.995686 2.352986 13.104561 6.989007 8.437248 6.036822 9.484036 0.000000 4.241960 10.197947 3.573900 2.455141 13.981471 12.185290 4.700541 11.167763 2.350843 12.478832 6.410745 7.932047 5.733762 8.803169 1.410225 0.000000 10.798263 4.627020 14.772173 12.559697 2.460444 3.575534 11.995748 4.351543 13.104590 2.352990 8.437282 6.989046 9.484088 6.036839 15.416664 14.821152 0.000000 10.197942 4.241953 13.981370 12.185358 3.573902 2.455142 11.167766 4.700557 12.478814 2.350847 7.932040 6.410739 8.803167 5.733756 14.821108 14.340001 1.410226 0.000000 3.700297 9.864669 1.244738 3.616683 13.989858 11.421050 2.926906 11.280896 1.467797 12.169831 6.116444 7.457589 4.957523 8.649063 1.491021 2.369023 14.437572 13.748997 0.000000 2.806662 8.706621 3.612035 1.245424 12.525884 10.707392 3.739790 9.722058 1.467747 10.990166 4.918765 6.442906 4.301706 7.318294 2.373729 1.492374 13.330828 12.849076 2.409734 0.000000 9.864749 3.700329 13.989831 11.421205 1.244738 3.616685 11.280997 2.926918 12.169893 1.467798 7.457654 6.116518 8.649155 4.957559 14.437599 13.749068 1.491021 2.369023 13.552140 12.269174 0.000000 8.706606 2.806648 12.525767 10.707455 3.612037 1.245424 9.722045 3.739794 10.990135 1.467747 6.442890 4.918748 7.318280 4.301692 13.330773 12.849067 2.373729 1.492373 12.269087 11.358521 2.409734 0.000000 1.383548 7.365339 2.980264 3.102215 11.556058 8.891313 1.245957 8.912458 1.429919 9.662983 3.698910 4.950066 2.429372 6.216113 3.727785 3.751587 11.913397 11.213001 2.536086 2.599130 11.062893 9.733468 0.000000 7.365337 1.383548 11.555932 8.891407 2.980271 3.102217 8.912454 1.245957 9.662956 1.429919 4.950063 3.698912 6.216116 2.429369 11.913342 11.213000 3.727792 3.751591 11.062800 9.733479 2.536087 2.599129 8.600927 0.000000 6.023337 12.201204 3.141264 4.855993 16.172327 13.931477 5.537556 13.390549 3.731213 14.508043 8.392951 9.835191 7.414246 10.888450 1.404654 2.456981 16.817838 16.209764 2.613476 3.712847 15.842234 14.720669 5.059838 13.317707 0.000000 5.414058 11.096958 4.857351 3.127601 14.667064 13.235905 6.093003 11.838562 3.728874 13.334369 7.390861 8.936016 6.906107 9.650891 2.456458 1.404856 15.687044 15.301117 3.708689 2.612843 14.538124 13.818860 5.096208 12.012351 2.880485 0.000000 12.201258 6.023352 16.172287 13.931601 3.141266 4.855996 13.390625 5.537583 14.508085 3.731218 9.835231 8.392996 10.888512 7.414267 16.817851 16.209818 1.404654 2.456981 15.842221 14.720735 2.613476 3.712847 13.317775 5.059847 18.219560 17.057552 0.000000 11.096920 5.414040 14.666935 13.235938 4.857353 3.127601 11.838525 6.093022 13.334320 3.728877 8.935984 7.390826 9.650852 6.906088 15.686974 15.301089 2.456458 1.404856 14.538025 13.818839 3.708689 2.612842 12.012316 5.096214 17.057472 16.326637 2.880486 0.000000 6.896210 12.968642 4.531042 5.217461 16.777215 14.867352 6.755376 13.961722 4.709558 15.258400 9.165539 10.665784 8.354675 11.589747 2.411308 2.796403 17.595222 17.075326 3.848619 4.271733 16.540504 15.582972 6.117792 14.004618 1.417066 2.469602 18.987834 17.993026 0.000000 6.642418 12.470002 5.224725 4.518676 16.080640 14.550629 6.987127 13.252331 4.708625 14.720967 8.729750 10.268243 8.137113 11.035830 2.795816 2.411741 17.072465 16.656814 4.269140 3.849267 15.939071 15.170337 6.132639 13.409951 2.469581 1.417058 18.447941 17.655570 1.420183 0.000000 12.968665 6.896213 16.777149 14.867442 4.531044 5.217463 13.961762 6.755404 15.258412 4.709564 10.665800 9.165556 11.589775 8.354682 17.595208 17.075353 2.411308 2.796403 16.540465 15.583008 3.848619 4.271733 14.004652 6.117801 18.987809 17.993079 1.417066 2.469602 19.827720 19.364942 0.000000 12.469983 6.642407 16.080533 14.550676 5.224726 4.518677 13.252319 6.987152 14.720937 4.708630 10.268226 8.729732 11.035812 8.137102 17.072413 16.656802 2.795816 2.411740 15.938993 15.170333 4.269139 3.849267 13.409937 6.132647 18.447879 17.655585 2.469581 1.417058 19.364906 18.997259 1.420183 0.000000 2.622717 4.140161 6.845646 4.043530 7.961096 6.340962 4.622594 5.240271 4.758706 6.373452 1.106323 2.194919 2.158405 2.781933 6.922602 6.233113 8.702910 8.295140 6.181393 4.768046 7.644508 6.827951 3.931383 5.135530 8.314874 7.114699 10.082581 9.354928 8.996198 8.473555 10.975771 10.653346 0.000000 2.620935 4.141168 6.856894 4.029327 7.956134 6.346659 4.628568 5.237290 4.760761 6.373184 1.106317 2.194981 2.158312 2.782263 6.926857 6.231593 8.701626 8.296448 6.189034 4.763733 7.641818 6.830586 3.932963 5.134929 8.320509 7.110103 10.080432 9.357418 8.998861 8.471755 10.974927 10.654557 1.777459 0.000000 4.140154 2.622489 7.963500 6.339341 6.848352 4.040779 5.241561 4.623730 6.374143 4.759466 2.194920 1.106320 2.782151 2.158399 8.703996 8.295258 6.923876 6.233161 7.646292 6.827802 6.183513 4.767700 5.135933 3.931632 10.083865 9.354458 8.316350 7.113973 10.976473 10.653268 8.996970 8.473360 3.112720 2.555286 0.000000 4.141177 2.621166 7.953584 6.348405 6.854425 4.031847 5.236013 4.627473 6.372474 4.760060 2.194981 1.106320 2.782049 2.158319 8.700489 8.296345 6.925680 6.231536 7.639934 6.830766 6.187095 4.764045 5.134537 3.932726 10.079086 9.357942 8.319144 7.110748 10.974204 10.654666 8.998134 8.471910 2.555459 3.112804 1.777458 0.000000 2.124226 5.129489 5.360118 4.698280 9.397684 6.425574 2.695129 6.954831 4.002400 7.351980 2.203080 2.827094 1.105502 4.240298 6.306480 6.143042 9.523457 8.759483 5.130457 4.782235 8.782464 7.299986 2.686346 6.435639 7.641225 7.364949 10.918436 9.523407 8.655197 8.536279 11.545189 10.919301 2.534757 3.100643 3.173249 2.622797 0.000000 2.123893 5.128549 5.376423 4.688144 9.391867 6.428867 2.706743 6.951340 4.007080 7.349854 2.202815 2.825568 1.105524 4.239278 6.313488 6.143866 9.520223 8.758489 5.141861 4.780222 8.778289 7.300262 2.690633 6.433558 7.649694 7.362877 10.914374 9.523486 8.660368 8.536905 11.542159 10.918134 3.100594 2.535293 2.621181 3.170979 1.793283 0.000000 5.129268 2.124169 9.399474 6.423722 5.363701 4.696236 6.955643 2.697195 7.352332 4.003543 2.826901 2.203048 4.240293 1.105508 9.524174 8.759316 6.308123 6.143379 8.783753 7.299576 5.133197 4.782176 6.435762 2.686932 10.919341 9.522666 7.643073 7.364563 11.545570 10.918940 8.656276 8.536393 3.172657 2.622813 2.534832 3.100637 4.826655 4.480301 0.000000 5.128763 2.123952 9.389798 6.430948 5.372911 4.690137 6.950489 2.704658 7.349435 4.005939 2.825755 2.202845 4.239280 1.105517 9.519384 8.758655 6.311863 6.143518 8.776791 7.300698 5.139162 4.780259 6.433422 2.690036 10.913325 9.524312 7.647872 7.363239 11.541711 10.918531 8.659299 8.536777 2.621157 3.171566 3.100601 2.535219 4.480090 4.824877 1.793282 0.000000 6.565260 12.753324 2.984358 5.751108 16.825727 14.324507 5.690516 14.077967 4.262272 15.061149 8.975780 10.354125 7.865246 11.500748 2.177378 3.448273 17.339885 16.658408 2.909556 4.549021 16.429880 15.178593 5.445560 13.925124 1.094242 3.974641 18.744460 17.437222 2.200503 3.469968 19.450002 18.840974 8.961055 8.969669 10.541412 10.533915 8.004881 8.016769 11.581997 11.573646 0.000000 5.553666 10.834285 5.749988 2.965704 14.192422 13.112820 6.614610 11.370740 4.258909 13.013150 7.261955 8.804071 7.004369 9.356457 3.447926 2.177513 15.362287 15.070723 4.544389 2.907015 14.150282 13.605422 5.505174 11.650384 3.974685 1.094283 16.710168 16.159581 3.469934 2.200392 17.708188 17.454412 6.907844 6.898707 9.283130 9.289962 7.535723 7.529635 9.160049 9.165154 5.068778 0.000000 12.753408 6.565284 16.825717 14.324662 2.984358 5.751110 14.078079 5.690544 15.061221 4.262276 10.354188 8.975848 11.500841 7.865279 17.339926 16.658490 2.177378 3.448273 16.429896 15.178688 2.909555 4.549021 13.925224 5.445568 18.744487 17.437329 1.094242 3.974642 19.450053 18.841063 2.200503 3.469968 10.539557 10.535869 8.963163 8.967726 11.580586 11.575269 8.007449 8.014243 19.317167 17.027518 0.000000 10.834208 5.553636 14.192256 13.112815 5.749990 2.965704 11.370653 6.614626 13.013062 4.258912 8.804009 7.261887 9.356374 7.004335 15.362183 15.070662 3.447926 2.177514 14.150148 13.605366 4.544389 2.907015 11.650305 5.505179 16.710056 16.159549 3.974685 1.094282 17.708105 17.454366 3.469934 2.200392 9.284316 9.288676 6.906134 6.900254 9.161525 9.163493 7.534486 7.530831 17.027378 16.065455 5.068778 0.000000 7.966485 14.058567 5.289474 6.305371 17.871528 15.933208 7.698750 15.055188 5.747546 16.350204 10.252984 11.747645 9.413801 12.683373 3.409431 3.891340 18.685470 18.155133 4.772167 5.365895 17.634947 16.662793 7.137054 15.099136 2.178039 3.452976 20.079014 19.060159 1.095082 2.176883 20.911815 20.436302 10.084485 10.088112 12.045027 12.041896 9.687994 9.694172 12.638030 12.633339 2.536851 4.366676 20.544487 18.759380 0.000000 7.578657 13.243283 6.313118 5.274358 16.710096 15.411626 8.053631 13.884567 5.746269 15.461447 9.562384 11.108740 9.073275 11.784556 3.890794 3.409862 17.814189 17.459573 5.363295 4.772065 16.634681 15.980653 7.159449 14.120065 3.452969 2.178092 19.175515 18.498135 2.176865 1.095123 20.136463 19.821566 9.256079 9.252589 11.524579 11.527374 9.501101 9.500113 11.619700 11.620660 4.366753 2.536710 19.523213 18.337381 2.492306 0.000000 14.058598 7.966490 17.871472 15.933304 5.289476 6.305373 15.055239 7.698781 16.350225 5.747552 11.747666 10.253007 12.683408 9.413812 18.685465 18.155168 3.409431 3.891341 17.634918 16.662837 4.772167 5.365895 15.099178 7.137064 20.078998 19.060218 2.178039 3.452977 20.911823 20.436346 1.095082 2.176883 12.044177 12.042777 10.085421 10.087232 12.637507 12.633945 9.689241 9.692938 20.544444 18.759469 2.536851 4.366676 21.997007 21.198337 0.000000 13.243245 7.578640 16.709972 15.411652 6.313119 5.274359 13.884531 8.053656 15.461398 5.746274 11.108709 9.562351 11.784516 9.073258 17.814121 17.459544 3.890793 3.409862 16.634586 15.980631 5.363294 4.772064 14.120029 7.159457 19.175437 18.498132 3.452969 2.178092 20.136411 19.821549 2.176865 1.095123 11.524991 11.526908 9.255471 9.253119 11.620392 11.619883 9.500830 9.500364 19.523108 18.337409 4.366754 2.536709 21.198277 20.671018 2.492306 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5257114 0.0290489 0.0275472</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= 307 307 307 308 309 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 25200 NPrTT= 132048 LenC2= 15147 LenP2D= 46821.</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= 352 RedAO= T EigKep= 6.88D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 304 305 306 306 307 MxSgAt= 48 MxSgA2= 48.</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">-1556.58338799854</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.68764607403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.895741924516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.77012482203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.082478748001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.32196114804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.551836326013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.31946493577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002496212264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.32689855393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007433618151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34265458964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015756035713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34270221271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047623072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34271041766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008204951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34266680232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043615337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34266941349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002611165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34266769442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001719069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34267125709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003562669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34267131819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34267132093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34267132098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34267132110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</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">-1557.34267132</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.551927637406e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.193647226133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.308352355841e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      394582 IEndB=      394582 NGot=   402653184 MDV=   402399499</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399499 LenY=   402275154</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.73871126e-05 -5.53543019e-07 8.34411635e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000900365 -0.001255359 -0.000041019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000900086 0.001255327 0.000023524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016250293 0.079176788 -0.000491158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045553029 -0.064217798 0.000449893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016249857 -0.079177934 -0.000029790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045552983 0.064219592 -0.000021996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004509546 0.065574466 -0.000232452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004510567 -0.065575085 -0.000117937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003290897 0.001461864 -0.000025221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003290892 -0.001461332 0.000010375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000406038 -0.000820791 0.000089918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000405961 0.000820367 -0.000061423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003363851 -0.008531148 -0.000065767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003364148 0.008531620 0.000070584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018503615 -0.001644119 0.000040880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008801166 0.017250805 -0.000083354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018503524 0.001644329 -0.000026536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008801273 -0.017251188 -0.000026841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020059469 -0.078562438 0.000499430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051044369 0.053482600 -0.000380653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020059207 0.078563659 0.000018982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051044900 -0.053484447 0.000031400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016119679 -0.053405865 0.000202370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016119844 0.053406565 0.000100632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014786127 0.004956331 -0.000052055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004021186 -0.015015174 0.000077558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014785999 -0.004956920 0.000019566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004019742 0.015015371 0.000017629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012547930 0.012766608 -0.000091083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003697660 -0.017394545 0.000101325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012547208 -0.012766714 0.000008146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003695884 0.017395560 0.000009020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000696687 0.003916715 0.000412684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000720487 0.003963529 -0.000409069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000707055 -0.003923915 -0.000426828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000710057 -0.003956176 0.000395169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004039918 0.001651385 0.000034703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004104985 0.001669756 -0.000004121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004056178 -0.001655780 -0.000037850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004088848 -0.001665910 0.000000609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000299174 0.002276439 -0.000014848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001819334 -0.001602612 0.000013197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000299034 -0.002276345 -0.000001165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001819159 0.001602524 -0.000001247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002297091 -0.000712182 0.000001068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001880838 -0.001561936 0.000005842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002297732 0.000712118 0.000003682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001880560 0.001561396 0.000004226</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079177934</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021807781</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">-1557.37582717736</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37590043077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073253401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37589669999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003730771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37590120043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004500438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37590124534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37590129159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37590129440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37590129457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37590129465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37590129464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1557.37590129</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.550302367258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.094983408756e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.259869806657e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      394582 IEndB=      394582 NGot=   402653184 MDV=   402399499</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399499 LenY=   402275154</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="352">-18.816010 -18.816010 -18.785345 -18.785345 -18.784454 -18.784454 -18.769320 -18.769318 -14.081213 -14.081211 -10.069947 -10.069945 -10.045976 -10.045976 -10.044534 -10.044533 -9.964337 -9.964332 -9.953486 -9.953486 -9.953110 -9.953110 -9.948375 -9.948375 -9.948197 -9.948197 -9.947412 -9.947412 -9.947128 -9.947128 -9.911351 -9.911268 -1.034220 -1.034190 -0.996216 -0.996205 -0.988163 -0.988163 -0.947594 -0.947479 -0.894608 -0.894589 -0.821387 -0.821329 -0.753709 -0.746472 -0.737029 -0.720990 -0.720989 -0.692901 -0.653434 -0.637962 -0.630064 -0.628595 -0.600417 -0.569181 -0.567994 -0.565983 -0.554347 -0.541208 -0.521031 -0.517888 -0.495526 -0.490756 -0.475995 -0.471604 -0.464798 -0.457780 -0.447354 -0.447292 -0.444998 -0.428976 -0.428138 -0.428084 -0.422649 -0.422496 -0.414722 -0.404975 -0.400606 -0.400416 -0.398513 -0.388903 -0.388853 -0.387092 -0.380974 -0.372321 -0.372161 -0.357989 -0.357752 -0.355075 -0.350166 -0.349144 -0.345558 -0.343424 -0.338150 -0.337411 -0.322376 -0.311642 -0.302955 -0.274086 -0.273890 -0.267619 -0.267139 -0.265359 -0.264379 -0.263212 -0.263018 -0.261659 -0.261547 -0.240155 -0.239881 -0.229590 -0.228856 -0.133804 -0.133804 -0.098970 -0.098953 -0.046789 -0.046532 -0.032016 -0.032015 0.020037 0.020154 0.033272 0.034795 0.073805 0.075916 0.079557 0.081527 0.088906 0.088909 0.095224 0.098620 0.102636 0.103479 0.104436 0.107005 0.118335 0.120227 0.124309 0.124778 0.129012 0.129463 0.137284 0.143688 0.153773 0.169560 0.170231 0.170404 0.175670 0.175747 0.179921 0.191948 0.192913 0.196269 0.202365 0.204715 0.206222 0.206521 0.207095 0.208370 0.212741 0.219686 0.229455 0.248902 0.249562 0.250143 0.250415 0.259351 0.259642 0.261951 0.266509 0.268372 0.276826 0.277996 0.281907 0.282016 0.282158 0.283809 0.288724 0.294850 0.300092 0.303174 0.305690 0.314890 0.324248 0.325391 0.327678 0.331309 0.332768 0.336635 0.338262 0.339347 0.342460 0.343499 0.348916 0.351761 0.352305 0.365592 0.370277 0.370505 0.375203 0.385142 0.398387 0.402707 0.411540 0.411883 0.412734 0.413913 0.414534 0.422760 0.424534 0.428074 0.429011 0.444376 0.448423 0.449699 0.458681 0.471579 0.478098 0.478558 0.488672 0.493521 0.496693 0.501608 0.502779 0.517010 0.519018 0.526932 0.528814 0.573522 0.574789 0.587924 0.588255 0.595368 0.598646 0.607346 0.609032 0.617733 0.631765 0.641558 0.649669 0.652620 0.652930 0.660758 0.660965 0.687315 0.690466 0.717929 0.722699 0.735885 0.739537 0.760020 0.763956 0.769250 0.771626 0.774752 0.781321 0.784669 0.795591 0.810832 0.811951 0.812450 0.817760 0.836565 0.837939 0.849485 0.868052 0.883958 0.887364 0.906164 0.908553 0.925116 0.932172 0.957852 0.957914 0.964594 0.965875 0.985524 0.991486 1.012222 1.014360 1.014523 1.015972 1.025585 1.039734 1.046081 1.061839 1.078718 1.082152 1.099556 1.110318 1.112000 1.114604 1.129713 1.144493 1.148695 1.148756 1.156528 1.163442 1.180124 1.180504 1.224875 1.228067 1.281025 1.281813 1.292234 1.405977 1.417563 1.429364 1.429458 1.468358 1.624785 1.628352 1.681817 1.685850 1.709350 1.712469 1.760129 1.767466 22.236460 22.237216 22.374062 22.377846 22.454022 22.454503 22.473614 22.523417 22.540805 22.545316 22.546510 22.549881 22.553081 22.554836 22.613718 22.650407 22.650419 22.654455 22.661326 22.661426 22.759813 22.759825 31.463460 31.464346 41.492605 41.494490 41.520466 41.521204 41.538145 41.538361 41.544415 41.545264</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="352">29.115046 29.115127 29.116402 29.116426 29.116380 29.116380 29.116671 29.116672 22.044680 22.044682 15.958184 15.958352 15.955879 15.955889 15.955846 15.955846 15.958531 15.959088 15.950904 15.950913 15.950723 15.950723 15.954595 15.954597 15.954829 15.954829 15.956131 15.956131 15.956176 15.956176 15.957709 15.956522 2.390318 2.390960 2.554961 2.555461 2.673100 2.673108 2.808745 2.812565 2.155843 2.155927 1.586983 1.587765 1.521416 1.640620 1.590559 1.673024 1.672969 1.689179 1.705547 1.672518 1.920543 1.905510 1.693858 1.641043 1.649229 1.693845 1.640271 1.270264 1.505703 1.498641 1.569824 1.691225 1.608764 1.733774 1.115252 1.277834 1.632504 1.632940 1.113020 1.617498 1.625034 1.199126 1.293269 1.263749 2.011112 2.417369 2.138322 2.115110 1.374702 2.344427 2.427457 1.929056 1.303587 1.699677 1.694181 1.516674 1.506296 1.159020 1.902197 1.310483 1.503452 1.595988 1.394861 1.553565 2.080580 1.639743 1.155096 2.055343 2.058119 1.709695 1.439775 1.831140 2.054806 1.464201 1.490247 2.409989 2.412831 2.461546 2.456351 2.595055 2.597805 1.944129 1.944145 1.723226 1.722992 2.131842 2.138687 1.741357 1.741421 2.444163 2.448024 2.695027 2.138687 1.413152 1.744343 1.472500 1.328433 1.920255 1.920293 1.912394 1.818926 1.812791 1.697069 1.527366 1.654521 1.740940 1.235899 1.458602 1.227873 2.094696 2.208105 1.296595 2.546556 1.922839 1.323194 1.578824 1.565236 1.487467 1.575497 1.350769 1.491265 1.616102 1.342910 1.699423 1.754906 1.058420 1.095155 1.644382 1.892346 1.812635 1.800420 1.586917 1.479546 1.201412 1.312653 1.784797 1.773127 1.894499 1.650432 1.513620 1.630116 1.247728 1.162363 1.383536 1.480617 1.651905 1.983350 1.562048 1.250816 1.960282 1.787214 2.044758 2.238737 1.316583 2.294073 2.244847 2.002710 2.037051 1.738616 1.777525 1.562374 1.393525 1.387779 1.798725 2.188830 1.431331 1.830304 1.664000 1.461830 1.930748 1.462237 1.989188 1.349291 1.509820 2.276732 1.488859 2.441070 2.385316 2.416598 2.091885 2.061377 2.191313 1.431156 2.180274 2.169978 2.668553 2.377197 3.216249 2.306280 1.417211 1.531129 1.392880 2.844288 2.577545 3.174663 3.106948 2.575607 2.458450 2.500733 2.486381 2.653540 2.215904 2.504817 2.819260 2.358579 2.280667 2.306286 2.011776 2.020550 2.111056 2.512183 2.506992 2.668313 2.603222 2.938878 2.900967 2.666470 2.658343 2.414003 2.388500 2.395088 2.353364 2.606655 2.641177 2.533808 2.472977 2.356154 2.531146 2.456874 2.510688 2.603292 2.559565 3.013827 2.746723 2.757738 2.873386 2.909394 2.856307 2.873467 2.832436 2.924822 2.915185 3.025916 3.024887 2.969112 2.913500 3.122997 3.095746 2.872695 2.932134 2.933088 2.446349 3.018748 3.028511 2.932412 2.790660 2.895541 2.897063 2.941219 2.603547 2.768342 2.507180 2.820102 2.836761 2.770477 2.768333 2.651940 2.822961 2.876589 2.880505 3.134420 3.052856 3.102472 2.926605 3.137958 3.873415 3.940833 2.882193 2.873260 3.143877 5.089684 5.022390 5.170574 5.167114 5.220205 5.195438 5.373668 5.305742 57.409631 57.409897 57.395323 57.394625 57.406199 57.406017 57.408996 57.405351 57.411148 57.403408 57.403595 57.406020 57.397447 57.399253 57.394360 57.396505 57.397547 57.375320 57.394179 57.394083 57.386786 57.386787 80.073955 80.073993 105.848407 105.848046 105.845082 105.845415 105.841675 105.841442 105.841216 105.840941</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.550302367258D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4123.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T08:01:54.000+01:00</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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.249063 -0.249063 -0.105965 -0.103303 -0.105965 -0.103301 -0.179858 -0.179856 -0.367968 -0.367968 -0.383307 -0.383308 -0.288994 -0.288993 0.182233 0.175863 0.182233 0.175862 0.098778 0.099977 0.098778 0.099976 0.302631 0.302631 -0.353663 -0.353606 -0.353663 -0.353606 -0.211813 -0.210943 -0.211814 -0.210942 0.221472 0.222002 0.221607 0.221866 0.236374 0.236155 0.236338 0.236190 0.272938 0.272049 0.272938 0.272049 0.244090 0.243919 0.244091 0.243918</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        id="a41"
                        x3="-9.52596356"
                        y3="1.59469212"
                        z3="-0.01966305"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.4412599"
                        y3="-3.02532695"
                        z3="0.02438036"/>
                  <atom elementType="H"
                        id="a43"
                        x3="9.52605223"
                        y3="-1.59479676"
                        z3="0.00832781"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.44119505"
                        y3="3.02535283"
                        z3="-0.00142061"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-10.98807116"
                        y3="-0.47841444"
                        z3="-0.01064807"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-9.96295162"
                        y3="-2.7500334"
                        z3="0.01094085"/>
                  <atom elementType="H"
                        id="a47"
                        x3="10.98810817"
                        y3="0.47836632"
                        z3="0.00980877"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.96291269"
                        y3="2.75004837"
                        z3="0.00504035"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.2439999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H16N2O8/c25-17-13-7-1-2-8-14(13)18(26)23(17)21(29)31-11-5-6-12-32-22(30)24-19(27)15-9-3-4-10-16(15)20(24)28/h1-4,7-10H,5-6,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,11,12,25,26,27,28,13,14,15,16,17,18,19,20,21,22,23,24,9,10,3,4,5,6,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:48OOO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;;s15;;s17;s3s9s15;s4s9s16;s5s10s17;s6s10s18;s1s7s9;s2s8s10;s15;s16;s17;s18;s25;s26s29;s27;s28s31;s11;s11;s12;s12;s13;s13;s14;s14;s25;s26;s27;s28;s29;s30;s31;s32;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H16N2O8)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.07028"
                        y3="0.40069"
                        z3="0.01295"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.07028"
                        y3="-0.40072"
                        z3="-0.00242"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.74691"
                        y3="2.68246"
                        z3="-0.01381"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.79834"
                        y3="-1.67983"
                        z3="0.02887"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.74701"
                        y3="-2.68258"
                        z3="0.00292"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.79828"
                        y3="1.67984"
                        z3="-0.0067"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.92051"
                        y3="2.57442"
                        z3="0.01109"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.92049"
                        y3="-2.57446"
                        z3="-0.00761"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.36074"
                        y3="0.69079"
                        z3="0.00863"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.36075"
                        y3="-0.69084"
                        z3="-0.00293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.73806"
                        y3="-0.2320"
                        z3="0.00401"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.73806"
                        y3="0.23197"
                        z3="0.00617"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.68589"
                        y3="0.96677"
                        z3="0.01348"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.68589"
                        y3="-0.96679"
                        z3="-0.00364"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-7.69724"
                        y3="0.41298"
                        z3="-0.00269"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-7.11676"
                        y3="-0.87218"
                        z3="0.00951"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.69728"
                        y3="-0.41305"
                        z3="0.00265"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.11676"
                        y3="0.87215"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.62033"
                        y3="1.4442"
                        z3="-0.00607"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.62923"
                        y3="-0.75218"
                        z3="0.01549"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.6204"
                        y3="-1.4443"
                        z3="0.0013"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.62922"
                        y3="0.75215"
                        z3="-0.0038"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.08649"
                        y3="1.33957"
                        z3="0.01436"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.08648"
                        y3="-1.33961"
                        z3="-0.00588"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-9.09056"
                        y3="0.59085"
                        z3="-0.01015"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.90573"
                        y3="-2.03456"
                        z3="0.01478"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.09062"
                        y3="-0.59092"
                        z3="0.00622"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.9057"
                        y3="2.03455"
                        z3="0.00075"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-9.8972"
                        y3="-0.57422"
                        z3="-0.00506"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-9.31302"
                        y3="-1.86863"
                        z3="0.00722"/>
                  <atom elementType="C"
                        id="a31"
                        x3="9.89723"
                        y3="0.57418"
                        z3="0.00704"/>
                  <atom elementType="C"
                        id="a32"
                        x3="9.3130"
                        y3="1.86862"
                        z3="0.00435"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.94879"
                        y3="-0.85005"
                        z3="-0.88905"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.94746"
                        y3="-0.86288"
                        z3="0.88836"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.94886"
                        y3="0.84983"
                        z3="0.89934"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.94739"
                        y3="0.86305"
                        z3="-0.87807"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.56737"
                        y3="1.60805"
                        z3="-0.87919"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.56376"
                        y3="1.59623"
                        z3="0.91405"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.56717"
                        y3="-1.60842"
                        z3="0.88876"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.56396"
                        y3="-1.59591"
                        z3="-0.90448"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.52596"
                        y3="1.59469"
                        z3="-0.01966"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.44126"
                        y3="-3.02533"
                        z3="0.02438"/>
                  <atom elementType="H"
                        id="a43"
                        x3="9.52605"
                        y3="-1.5948"
                        z3="0.00833"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.4412"
                        y3="3.02535"
                        z3="-0.00142"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-10.98807"
                        y3="-0.47841"
                        z3="-0.01065"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-9.96295"
                        y3="-2.75003"
                        z3="0.01094"/>
                  <atom elementType="H"
                        id="a47"
                        x3="10.98811"
                        y3="0.47837"
                        z3="0.00981"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.96291"
                        y3="2.75005"
                        z3="0.00504"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
               </bondArray>
               <formula concise="C22H16N2O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.2439999999997</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/C22H16N2O8/c25-17-13-7-1-2-8-14(13)18(26)23(17)21(29)31-11-5-6-12-32-22(30)24-19(27)15-9-3-4-10-16(15)20(24)28/h1-4,7-10H,5-6,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,11,12,25,26,27,28,13,14,15,16,17,18,19,20,21,22,23,24,9,10,3,4,5,6,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:48OOO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;;s15;;s17;s3s9s15;s4s9s16;s5s10s17;s6s10s18;s1s7s9;s2s8s10;s15;s16;s17;s18;s25;s26s29;s27;s28s31;s11;s11;s12;s12;s13;s13;s14;s14;s25;s26;s27;s28;s29;s30;s31;s32;/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-22562.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=000232826-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232826</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001111 0.000151 0.061874 0.011449</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.287925e-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">2727.4353336055</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">832</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="-3.070275"
                                 y3="0.400686"
                                 z3="0.012949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.070279"
                                 y3="-0.400718"
                                 z3="-0.00242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.746912"
                                 y3="2.682456"
                                 z3="-0.013813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.798342"
                                 y3="-1.679829"
                                 z3="0.028865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.747007"
                                 y3="-2.682577"
                                 z3="0.002921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.798285"
                                 y3="1.679842"
                                 z3="-0.006696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.920506"
                                 y3="2.574421"
                                 z3="0.011093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.920493"
                                 y3="-2.574459"
                                 z3="-0.007607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.360737"
                                 y3="0.690785"
                                 z3="0.008633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.360751"
                                 y3="-0.69084"
                                 z3="-0.002928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.738059"
                                 y3="-0.231999"
                                 z3="0.004008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.738063"
                                 y3="0.231974"
                                 z3="0.006166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.685893"
                                 y3="0.966768"
                                 z3="0.013477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.685894"
                                 y3="-0.966792"
                                 z3="-0.003635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.697238"
                                 y3="0.412977"
                                 z3="-0.002691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-7.116757"
                                 y3="-0.87218"
                                 z3="0.009511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.69728"
                                 y3="-0.413047"
                                 z3="0.002647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.116755"
                                 y3="0.872145"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.620334"
                                 y3="1.444195"
                                 z3="-0.006073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.629228"
                                 y3="-0.75218"
                                 z3="0.015491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.620401"
                                 y3="-1.444296"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.629219"
                                 y3="0.752145"
                                 z3="-0.003802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.086489"
                                 y3="1.339574"
                                 z3="0.01436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.086485"
                                 y3="-1.33961"
                                 z3="-0.005875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-9.090565"
                                 y3="0.590848"
                                 z3="-0.010153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.90573"
                                 y3="-2.034555"
                                 z3="0.014781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="9.090621"
                                 y3="-0.590924"
                                 z3="0.006217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.905698"
                                 y3="2.034552"
                                 z3="0.000753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-9.897202"
                                 y3="-0.574221"
                                 z3="-0.005061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-9.31302"
                                 y3="-1.868632"
                                 z3="0.007223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="9.897229"
                                 y3="0.574176"
                                 z3="0.00704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="9.313003"
                                 y3="1.868623"
                                 z3="0.004348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.948791"
                                 y3="-0.850054"
                                 z3="-0.889049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.947456"
                                 y3="-0.862876"
                                 z3="0.888363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.948862"
                                 y3="0.849826"
                                 z3="0.899344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.947393"
                                 y3="0.863052"
                                 z3="-0.878065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.567373"
                                 y3="1.608045"
                                 z3="-0.879188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.563756"
                                 y3="1.596234"
                                 z3="0.914053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.567165"
                                 y3="-1.608418"
                                 z3="0.88876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.563962"
                                 y3="-1.595907"
                                 z3="-0.904476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.525964"
                                 y3="1.594692"
                                 z3="-0.019663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.44126"
                                 y3="-3.025327"
                                 z3="0.02438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="9.526052"
                                 y3="-1.594797"
                                 z3="0.008328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.441195"
                                 y3="3.025353"
                                 z3="-0.001421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-10.988071"
                                 y3="-0.478414"
                                 z3="-0.010648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-9.962952"
                                 y3="-2.750033"
                                 z3="0.010941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="10.988108"
                                 y3="0.478366"
                                 z3="0.009809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.962913"
                                 y3="2.750048"
                                 z3="0.00504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                        </bondArray>
                        <formula concise="C22H16N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.2439999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16N2O8/c25-17-13-7-1-2-8-14(13)18(26)23(17)21(29)31-11-5-6-12-32-22(30)24-19(27)15-9-3-4-10-16(15)20(24)28/h1-4,7-10H,5-6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,11,12,25,26,27,28,13,14,15,16,17,18,19,20,21,22,23,24,9,10,3,4,5,6,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:48OOO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;;s15;;s17;s3s9s15;s4s9s16;s5s10s17;s6s10s18;s1s7s9;s2s8s10;s15;s16;s17;s18;s25;s26s29;s27;s28s31;s11;s11;s12;s12;s13;s13;s14;s14;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.192648 0.000000 4.327222 10.289963 0.000000 2.704628 7.971970 4.777895 0.000000 10.290075 4.327267 14.521354 11.588842 0.000000 7.971879 2.704580 11.588652 10.167788 4.777898 0.000000 2.334099 7.597546 2.828580 4.343910 11.892516 8.764582 0.000000 7.597549 2.334104 11.892381 8.764689 2.828601 4.343915 9.380436 0.000000 2.308764 8.501384 2.426672 2.436495 12.568893 10.207066 2.371151 9.838867 0.000000 8.501405 2.308773 12.568801 10.207168 2.426676 2.436497 9.838895 2.371157 10.810149 0.000000 2.416527 3.812079 6.678374 4.310769 7.876011 5.857163 4.243114 5.214342 4.713884 6.116050 0.000000 3.812079 2.416527 7.875920 5.857242 6.678475 4.310672 5.214341 4.243126 6.116034 4.713906 1.547324 0.000000 1.495648 4.948883 5.343991 4.085591 9.188669 6.523300 2.752826 6.631161 3.685196 7.239000 1.528241 2.532891 0.000000 4.948880 1.495648 9.188543 6.523404 5.344046 4.085543 6.631148 2.752824 7.238972 3.685203 2.532889 1.528241 3.886888 0.000000 4.627006 10.798218 2.460443 3.575532 14.772227 12.559580 4.351521 11.995686 2.352986 13.104560 6.989006 8.437247 6.036822 9.484036 0.000000 4.241959 10.197947 3.573901 2.455141 13.981471 12.185291 4.700541 11.167763 2.350844 12.478832 6.410745 7.932047 5.733762 8.803169 1.410225 0.000000 10.798264 4.627020 14.772173 12.559697 2.460444 3.575534 11.995749 4.351543 13.104590 2.352991 8.437282 6.989046 9.484089 6.036840 15.416664 14.821152 0.000000 10.197942 4.241952 13.981369 12.185358 3.573901 2.455142 11.167766 4.700556 12.478813 2.350847 7.932040 6.410739 8.803167 5.733756 14.821108 14.340001 1.410225 0.000000 3.700296 9.864669 1.244738 3.616684 13.989858 11.421050 2.926906 11.280896 1.467797 12.169831 6.116444 7.457589 4.957522 8.649063 1.491021 2.369023 14.437572 13.748996 0.000000 2.806661 8.706622 3.612036 1.245425 12.525885 10.707392 3.739789 9.722058 1.467747 10.990166 4.918766 6.442906 4.301706 7.318294 2.373728 1.492373 13.330829 12.849076 2.409734 0.000000 9.864750 3.700329 13.989831 11.421205 1.244738 3.616685 11.280997 2.926918 12.169893 1.467798 7.457654 6.116519 8.649156 4.957559 14.437599 13.749069 1.491021 2.369023 13.552140 12.269174 0.000000 8.706607 2.806647 12.525766 10.707455 3.612037 1.245424 9.722045 3.739793 10.990134 1.467747 6.442890 4.918748 7.318280 4.301692 13.330772 12.849067 2.373729 1.492373 12.269087 11.358521 2.409735 0.000000 1.383547 7.365340 2.980264 3.102215 11.556058 8.891312 1.245957 8.912457 1.429919 9.662982 3.698910 4.950065 2.429372 6.216112 3.727785 3.751587 11.913397 11.213000 2.536086 2.599131 11.062893 9.733467 0.000000 7.365338 1.383548 11.555932 8.891406 2.980271 3.102217 8.912454 1.245957 9.662956 1.429918 4.950063 3.698912 6.216116 2.429369 11.913341 11.213000 3.727792 3.751590 11.062800 9.733479 2.536088 2.599129 8.600927 0.000000 6.023337 12.201204 3.141265 4.855994 16.172327 13.931478 5.537556 13.390549 3.731214 14.508043 8.392951 9.835191 7.414246 10.888450 1.404654 2.456981 16.817839 16.209764 2.613476 3.712847 15.842235 14.720669 5.059839 13.317708 0.000000 5.414058 11.096959 4.857352 3.127601 14.667064 13.235906 6.093003 11.838562 3.728875 13.334369 7.390861 8.936016 6.906107 9.650892 2.456458 1.404857 15.687044 15.301117 3.708690 2.612843 14.538125 13.818860 5.096209 12.012352 2.880485 0.000000 12.201259 6.023352 16.172287 13.931601 3.141266 4.855996 13.390626 5.537583 14.508085 3.731219 9.835232 8.392996 10.888513 7.414267 16.817851 16.209819 1.404654 2.456981 15.842221 14.720735 2.613476 3.712848 13.317774 5.059847 18.219560 17.057552 0.000000 11.096921 5.414040 14.666935 13.235938 4.857353 3.127601 11.838525 6.093022 13.334319 3.728878 8.935983 7.390826 9.650852 6.906088 15.686973 15.301089 2.456457 1.404856 14.538025 13.818839 3.708689 2.612842 12.012316 5.096214 17.057472 16.326637 2.880485 0.000000 6.896209 12.968642 4.531043 5.217460 16.777214 14.867352 6.755376 13.961721 4.709559 15.258399 9.165539 10.665784 8.354675 11.589747 2.411308 2.796402 17.595222 17.075325 3.848619 4.271732 16.540504 15.582971 6.117792 14.004618 1.417066 2.469601 18.987834 17.993026 0.000000 6.642417 12.470002 5.224725 4.518676 16.080640 14.550629 6.987127 13.252331 4.708626 14.720966 8.729750 10.268243 8.137112 11.035830 2.795816 2.411741 17.072465 16.656813 4.269140 3.849267 15.939072 15.170336 6.132639 13.409950 2.469581 1.417058 18.447941 17.655570 1.420183 0.000000 12.968666 6.896213 16.777148 14.867442 4.531044 5.217463 13.961762 6.755405 15.258412 4.709564 10.665799 9.165556 11.589775 8.354682 17.595208 17.075353 2.411308 2.796403 16.540465 15.583009 3.848618 4.271733 14.004651 6.117801 18.987809 17.993079 1.417066 2.469602 19.827720 19.364942 0.000000 12.469983 6.642406 16.080532 14.550676 5.224726 4.518677 13.252319 6.987151 14.720936 4.708630 10.268226 8.729732 11.035812 8.137102 17.072412 16.656802 2.795815 2.411741 15.938992 15.170333 4.269139 3.849267 13.409936 6.132647 18.447879 17.655585 2.469581 1.417058 19.364905 18.997258 1.420183 0.000000 2.622717 4.140162 6.845646 4.043530 7.961097 6.340962 4.622594 5.240271 4.758706 6.373451 1.106323 2.194919 2.158406 2.781933 6.922602 6.233114 8.702910 8.295140 6.181393 4.768046 7.644509 6.827951 3.931382 5.135530 8.314875 7.114700 10.082581 9.354928 8.996198 8.473555 10.975771 10.653346 0.000000 2.620935 4.141169 6.856894 4.029326 7.956135 6.346659 4.628568 5.237290 4.760760 6.373184 1.106317 2.194981 2.158312 2.782264 6.926856 6.231592 8.701626 8.296448 6.189034 4.763733 7.641818 6.830586 3.932963 5.134929 8.320509 7.110102 10.080433 9.357418 8.998860 8.471754 10.974928 10.654557 1.777459 0.000000 4.140155 2.622489 7.963500 6.339341 6.848352 4.040779 5.241561 4.623730 6.374143 4.759465 2.194920 1.106320 2.782152 2.158399 8.703996 8.295259 6.923876 6.233160 7.646292 6.827803 6.183513 4.767699 5.135933 3.931632 10.083866 9.354459 8.316350 7.113973 10.976473 10.653268 8.996970 8.473359 3.112720 2.555287 0.000000 4.141177 2.621166 7.953584 6.348404 6.854425 4.031848 5.236012 4.627473 6.372473 4.760060 2.194980 1.106320 2.782049 2.158319 8.700488 8.296345 6.925681 6.231536 7.639934 6.830766 6.187096 4.764046 5.134536 3.932726 10.079086 9.357942 8.319144 7.110748 10.974203 10.654666 8.998135 8.471910 2.555458 3.112804 1.777459 0.000000 2.124227 5.129490 5.360117 4.698280 9.397684 6.425574 2.695129 6.954830 4.002400 7.351980 2.203079 2.827094 1.105502 4.240298 6.306479 6.143042 9.523457 8.759483 5.130457 4.782236 8.782465 7.299986 2.686345 6.435640 7.641226 7.364950 10.918436 9.523407 8.655197 8.536279 11.545189 10.919300 2.534757 3.100643 3.173249 2.622797 0.000000 2.123893 5.128550 5.376423 4.688144 9.391867 6.428867 2.706743 6.951340 4.007080 7.349854 2.202815 2.825568 1.105523 4.239278 6.313487 6.143866 9.520224 8.758489 5.141860 4.780222 8.778289 7.300263 2.690633 6.433558 7.649694 7.362877 10.914375 9.523487 8.660368 8.536904 11.542160 10.918134 3.100594 2.535292 2.621181 3.170980 1.793284 0.000000 5.129268 2.124169 9.399474 6.423722 5.363701 4.696236 6.955643 2.697195 7.352332 4.003542 2.826902 2.203049 4.240294 1.105509 9.524174 8.759317 6.308123 6.143379 8.783753 7.299576 5.133197 4.782176 6.435762 2.686932 10.919342 9.522666 7.643073 7.364563 11.545570 10.918940 8.656276 8.536393 3.172657 2.622814 2.534832 3.100637 4.826655 4.480301 0.000000 5.128763 2.123952 9.389798 6.430947 5.372911 4.690137 6.950489 2.704658 7.349434 4.005938 2.825755 2.202845 4.239280 1.105517 9.519383 8.758655 6.311863 6.143517 8.776790 7.300698 5.139163 4.780259 6.433421 2.690036 10.913325 9.524312 7.647872 7.363239 11.541710 10.918531 8.659299 8.536777 2.621157 3.171565 3.100601 2.535219 4.480090 4.824876 1.793283 0.000000 6.565260 12.753325 2.984358 5.751109 16.825728 14.324508 5.690516 14.077968 4.262272 15.061149 8.975780 10.354126 7.865246 11.500749 2.177379 3.448273 17.339886 16.658408 2.909557 4.549021 16.429881 15.178594 5.445561 13.925124 1.094242 3.974642 18.744461 17.437223 2.200503 3.469968 19.450002 18.840974 8.961055 8.969668 10.541413 10.533915 8.004882 8.016769 11.581997 11.573646 0.000000 5.553666 10.834286 5.749988 2.965704 14.192423 13.112820 6.614610 11.370740 4.258910 13.013150 7.261956 8.804071 7.004369 9.356457 3.447926 2.177514 15.362287 15.070723 4.544389 2.907015 14.150283 13.605422 5.505175 11.650385 3.974685 1.094282 16.710169 16.159581 3.469934 2.200392 17.708188 17.454411 6.907845 6.898706 9.283131 9.289962 7.535723 7.529635 9.160049 9.165153 5.068778 0.000000 12.753408 6.565283 16.825717 14.324661 2.984357 5.751110 14.078079 5.690543 15.061221 4.262276 10.354188 8.975848 11.500841 7.865279 17.339925 16.658489 2.177377 3.448273 16.429895 15.178688 2.909555 4.549021 13.925223 5.445568 18.744488 17.437329 1.094242 3.974642 19.450053 18.841062 2.200504 3.469969 10.539557 10.535869 8.963162 8.967726 11.580585 11.575269 8.007448 8.014243 19.317167 17.027517 0.000000 10.834209 5.553636 14.192255 13.112815 5.749990 2.965704 11.370653 6.614626 13.013062 4.258913 8.804009 7.261887 9.356374 7.004336 15.362183 15.070662 3.447926 2.177514 14.150148 13.605367 4.544389 2.907015 11.650305 5.505179 16.710056 16.159549 3.974685 1.094283 17.708104 17.454366 3.469934 2.200392 9.284316 9.288676 6.906134 6.900255 9.161525 9.163494 7.534486 7.530831 17.027378 16.065456 5.068778 0.000000 7.966484 14.058567 5.289474 6.305371 17.871528 15.933208 7.698750 15.055188 5.747546 16.350204 10.252984 11.747645 9.413801 12.683373 3.409431 3.891340 18.685470 18.155133 4.772166 5.365895 17.634947 16.662792 7.137054 15.099136 2.178038 3.452977 20.079014 19.060158 1.095082 2.176883 20.911815 20.436301 10.084485 10.088111 12.045027 12.041895 9.687994 9.694171 12.638030 12.633339 2.536850 4.366676 20.544486 18.759379 0.000000 7.578656 13.243284 6.313118 5.274358 16.710097 15.411626 8.053630 13.884568 5.746270 15.461447 9.562384 11.108740 9.073275 11.784557 3.890794 3.409862 17.814190 17.459573 5.363295 4.772065 16.634682 15.980653 7.159449 14.120066 3.452968 2.178092 19.175516 18.498135 2.176864 1.095122 20.136464 19.821566 9.256079 9.252589 11.524579 11.527374 9.501101 9.500113 11.619701 11.620660 4.366753 2.536710 19.523213 18.337382 2.492306 0.000000 14.058598 7.966489 17.871472 15.933304 5.289475 6.305373 15.055239 7.698781 16.350225 5.747552 11.747665 10.253007 12.683409 9.413812 18.685465 18.155168 3.409431 3.891341 17.634917 16.662837 4.772166 5.365895 15.099178 7.137064 20.078998 19.060218 2.178038 3.452977 20.911823 20.436345 1.095082 2.176883 12.044177 12.042777 10.085421 10.087233 12.637507 12.633945 9.689241 9.692938 20.544445 18.759469 2.536851 4.366676 21.997006 21.198337 0.000000 13.243246 7.578640 16.709972 15.411652 6.313119 5.274359 13.884531 8.053656 15.461398 5.746274 11.108709 9.562351 11.784517 9.073258 17.814121 17.459544 3.890793 3.409862 16.634586 15.980631 5.363294 4.772064 14.120029 7.159457 19.175437 18.498133 3.452968 2.178092 20.136411 19.821549 2.176864 1.095123 11.524991 11.526909 9.255471 9.253120 11.620393 11.619883 9.500830 9.500364 19.523109 18.337409 4.366754 2.536710 21.198277 20.671019 2.492305 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H16N2O8</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="3.07147"
                                 y3="-0.391488"
                                 z3="0.009495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.071463"
                                 y3="0.391482"
                                 z3="-0.005415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.754926"
                                 y3="-2.662254"
                                 z3="-0.015384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.793294"
                                 y3="1.694217"
                                 z3="0.022519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.755015"
                                 y3="2.662312"
                                 z3="-0.001958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.793223"
                                 y3="-1.694253"
                                 z3="-0.006799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.928215"
                                 y3="-2.562664"
                                 z3="0.010046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.928192"
                                 y3="2.562657"
                                 z3="-0.013009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.362791"
                                 y3="-0.674723"
                                 z3="0.004997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.362795"
                                 y3="0.674735"
                                 z3="-0.005741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.737365"
                                 y3="0.234191"
                                 z3="0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.737358"
                                 y3="-0.234203"
                                 z3="0.00339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.688792"
                                 y3="-0.961717"
                                 z3="0.011021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.688782"
                                 y3="0.961703"
                                 z3="-0.007628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.698445"
                                 y3="-0.389924"
                                 z3="-0.0072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.114116"
                                 y3="0.8935"
                                 z3="0.003597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.698479"
                                 y3="0.389944"
                                 z3="0.000707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.114103"
                                 y3="-0.893504"
                                 z3="-0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.624638"
                                 y3="-1.42437"
                                 z3="-0.009098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.626955"
                                 y3="0.769048"
                                 z3="0.010064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.624697"
                                 y3="1.424415"
                                 z3="-0.002125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.626935"
                                 y3="-0.769049"
                                 z3="-0.004824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.090495"
                                 y3="-1.327322"
                                 z3="0.011796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.09048"
                                 y3="1.327318"
                                 z3="-0.00976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="9.092298"
                                 y3="-0.563626"
                                 z3="-0.014771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.899601"
                                 y3="2.058241"
                                 z3="0.007292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-9.092346"
                                 y3="0.563647"
                                 z3="0.004386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.899557"
                                 y3="-2.058269"
                                 z3="0.001793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="9.895439"
                                 y3="0.603862"
                                 z3="-0.011261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="9.307381"
                                 y3="1.896529"
                                 z3="-0.000392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-9.895456"
                                 y3="-0.603865"
                                 z3="0.006791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-9.307352"
                                 y3="-1.896556"
                                 z3="0.005514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.94604"
                                 y3="0.851804"
                                 z3="-0.89351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.945071"
                                 y3="0.866752"
                                 z3="0.883885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.9461"
                                 y3="-0.851614"
                                 z3="0.897356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.944996"
                                 y3="-0.866966"
                                 z3="-0.880036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.571992"
                                 y3="-1.604416"
                                 z3="-0.880848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.568748"
                                 y3="-1.590466"
                                 z3="0.912379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.571774"
                                 y3="1.604751"
                                 z3="0.88397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.568942"
                                 y3="1.5901"
                                 z3="-0.90925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="9.530703"
                                 y3="-1.56617"
                                 z3="-0.023179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.432165"
                                 y3="3.047627"
                                 z3="0.015812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.530785"
                                 y3="1.566212"
                                 z3="0.005395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.432085"
                                 y3="-3.047675"
                                 z3="0.000698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="10.986589"
                                 y3="0.51132"
                                 z3="-0.016985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="9.954668"
                                 y3="2.779879"
                                 z3="0.002119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-10.986617"
                                 y3="-0.511323"
                                 z3="0.009697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.954616"
                                 y3="-2.779925"
                                 z3="0.007412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                        </bondArray>
                        <formula concise="C22H16N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.2439999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16N2O8/c25-17-13-7-1-2-8-14(13)18(26)23(17)21(29)31-11-5-6-12-32-22(30)24-19(27)15-9-3-4-10-16(15)20(24)28/h1-4,7-10H,5-6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,11,12,25,26,27,28,13,14,15,16,17,18,19,20,21,22,23,24,9,10,3,4,5,6,7,8,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:48OOO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;;s15;;s17;s3s9s15;s4s9s16;s5s10s17;s6s10s18;s1s7s9;s2s8s10;s15;s16;s17;s18;s25;s26s29;s27;s28s31;s11;s11;s12;s12;s13;s13;s14;s14;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5257114 0.0290489 0.0275472</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= 25200 NPrTT= 132048 LenC2= 15147 LenP2D= 46821.</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= 352 RedAO= T EigKep= 6.88D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 304 305 306 306 307 MxSgAt= 48 MxSgA2= 48.</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">-1556.58418509018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.20499223161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.379192858568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.52065310971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.315660878105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.35990090636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.839247796644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.34618459193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013716314431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.36894739799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022762806066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37584107261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006893674613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37590164549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060572887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37592136244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019716944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37589372987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027632563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37589419347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000463598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37589231411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001879357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37589854026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006226144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37589896228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000422018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37589896828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37589896882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37589896886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.37589896881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</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">-1557.37589897</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">1.550302379844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.094983458107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.259869845689e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      395158 IEndB=      395158 NGot=   402653184 MDV=   402398923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402398923 LenY=   402274578</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 402652348 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 490000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 8.89D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 3.88D+02 3.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 1.90D+00 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 1.38D-03 3.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 7.05D-07 7.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 4.42D-11 5.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 7.09D-15 4.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 725 with 147 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 286.42 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">436.342 20.647 302.719 -0.753 0.310 120.193</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">688.897 -30.168 776.698 -1.863 1.457 189.948</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">PT7294.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T08:32:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.81601 -18.81601 -18.78535 -18.78534 -18.78445 -18.78445 -18.76932 -18.76932 -14.08121 -14.08121 -10.06995 -10.06995 -10.04598 -10.04598 -10.04453 -10.04453 -9.96434 -9.96433 -9.95349 -9.95349 -9.95311 -9.95311 -9.94838 -9.94837 -9.94820 -9.94820 -9.94741 -9.94741 -9.94713 -9.94713 -9.91135 -9.91127 -1.03422 -1.03419 -0.99622 -0.99620 -0.98816 -0.98816 -0.94759 -0.94748 -0.89461 -0.89459 -0.82139 -0.82133 -0.75371 -0.74647 -0.73703 -0.72099 -0.72099 -0.69290 -0.65343 -0.63796 -0.63006 -0.62860 -0.60042 -0.56918 -0.56799 -0.56598 -0.55435 -0.54121 -0.52103 -0.51789 -0.49553 -0.49076 -0.47599 -0.47160 -0.46480 -0.45778 -0.44735 -0.44729 -0.44500 -0.42898 -0.42814 -0.42808 -0.42265 -0.42250 -0.41472 -0.40497 -0.40061 -0.40042 -0.39851 -0.38890 -0.38885 -0.38709 -0.38097 -0.37232 -0.37216 -0.35799 -0.35775 -0.35508 -0.35017 -0.34914 -0.34556 -0.34342 -0.33815 -0.33741 -0.32238 -0.31164 -0.30296 -0.27409 -0.27389 -0.26762 -0.26714 -0.26536 -0.26438 -0.26321 -0.26302 -0.26166 -0.26155 -0.24016 -0.23988 -0.22959 -0.22886</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.13380 -0.13380 -0.09897 -0.09895 -0.04679 -0.04653 -0.03202 -0.03201 0.02004 0.02015 0.03327 0.03479 0.07381 0.07592 0.07956 0.08153 0.08891 0.08891 0.09522 0.09862 0.10264 0.10348 0.10444 0.10701 0.11833 0.12023 0.12431 0.12478 0.12901 0.12946 0.13728 0.14369 0.15377 0.16956 0.17023 0.17041 0.17567 0.17575 0.17992 0.19195 0.19291 0.19627 0.20237 0.20471 0.20622 0.20652 0.20710 0.20837 0.21274 0.21969 0.22946 0.24890 0.24956 0.25014 0.25042 0.25935 0.25964 0.26195 0.26651 0.26837 0.27683 0.27800 0.28191 0.28202 0.28216 0.28381 0.28872 0.29485 0.30009 0.30318 0.30569 0.31489 0.32425 0.32539 0.32768 0.33131 0.33277 0.33663 0.33826 0.33935 0.34246 0.34350 0.34892 0.35176 0.35231 0.36559 0.37028 0.37050 0.37520 0.38514 0.39839 0.40271 0.41154 0.41188 0.41273 0.41391 0.41453 0.42276 0.42453 0.42807 0.42901 0.44438 0.44842 0.44970 0.45868 0.47158 0.47810 0.47856 0.48867 0.49352 0.49669 0.50161 0.50278 0.51701 0.51902 0.52693 0.52881 0.57352 0.57479 0.58792 0.58825 0.59537 0.59865 0.60735 0.60903 0.61773 0.63177 0.64156 0.64967 0.65262 0.65293 0.66076 0.66097 0.68731 0.69047 0.71793 0.72270 0.73588 0.73954 0.76002 0.76396 0.76925 0.77163 0.77475 0.78132 0.78467 0.79559 0.81083 0.81195 0.81245 0.81776 0.83656 0.83794 0.84949 0.86805 0.88396 0.88736 0.90616 0.90855 0.92512 0.93217 0.95785 0.95791 0.96459 0.96587 0.98552 0.99149 1.01222 1.01436 1.01452 1.01597 1.02559 1.03973 1.04608 1.06184 1.07872 1.08215 1.09956 1.11032 1.11200 1.11460 1.12971 1.14449 1.14870 1.14876 1.15653 1.16344 1.18012 1.18050 1.22488 1.22807 1.28103 1.28181 1.29223 1.40598 1.41756 1.42936 1.42946 1.46836 1.62479 1.62835 1.68182 1.68585 1.70935 1.71247 1.76013 1.76746 22.23646 22.23722 22.37406 22.37785 22.45402 22.45450 22.47361 22.52342 22.54080 22.54532 22.54651 22.54988 22.55308 22.55484 22.61372 22.65041 22.65042 22.65445 22.66133 22.66143 22.75981 22.75983 31.46346 31.46435 41.49260 41.49449 41.52047 41.52120 41.53815 41.53836 41.54442 41.54526</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.253228 -0.253233 -0.137073 -0.146666 -0.137071 -0.146661 -0.207753 -0.207751 -0.340481 -0.340478 -0.382889 -0.382890 -0.269123 -0.269123 0.190474 0.169839 0.190478 0.169837 0.101489 0.106307 0.101493 0.106298 0.320329 0.320329 -0.341771 -0.339332 -0.341773 -0.339333 -0.208464 -0.206580 -0.208466 -0.206580 0.220572 0.220967 0.220656 0.220884 0.235238 0.234971 0.235204 0.235005 0.274568 0.273468 0.274568 0.273468 0.242645 0.242494 0.242645 0.242494</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O 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="32">-0.253228 -0.253233 -0.137073 -0.146666 -0.137071 -0.146661 -0.207753 -0.207751 -0.340481 -0.340478 0.058650 0.058650 0.201086 0.201085 0.190474 0.169839 0.190478 0.169837 0.101489 0.106307 0.101493 0.106298 0.320329 0.320329 -0.067203 -0.065864 -0.067204 -0.065865 0.034180 0.035914 0.034179 0.035914</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">-3.06299934e-05 -2.47981606e-05 1.52004603e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.36342143e+02 2.06472257e+01 3.02719217e+02 -7.52765723e-01 3.10001627e-01 1.20193199e+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">-44.0769 -42.1661 -10.9232 -1.8185 -0.0015 0.0006 0.0009 2.2144 6.9630</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
