<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232728</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="-3.78445"
                        y3="-2.35731"
                        z3="1.04654"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.00879"
                        y3="0.79833"
                        z3="-1.84258"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.78923"
                        y3="-2.35686"
                        z3="-1.05182"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.00134"
                        y3="0.7911"
                        z3="1.83813"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.70074"
                        y3="-1.02728"
                        z3="-0.54797"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.69914"
                        y3="-1.03119"
                        z3="0.54188"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.24608"
                        y3="0.05293"
                        z3="0.82291"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.69961"
                        y3="1.02269"
                        z3="-0.06413"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.24814"
                        y3="0.05329"
                        z3="-0.82147"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6978"
                        y3="1.02068"
                        z3="0.06577"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.60975"
                        y3="-1.27958"
                        z3="0.54448"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.68748"
                        y3="0.35786"
                        z3="-0.95408"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6120"
                        y3="-1.28033"
                        z3="-0.54805"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.68332"
                        y3="0.35305"
                        z3="0.95098"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.75204"
                        y3="-2.03984"
                        z3="-1.07006"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.74996"
                        y3="-2.04597"
                        z3="1.05877"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.20285"
                        y3="0.39485"
                        z3="1.75358"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.10763"
                        y3="2.3381"
                        z3="-0.02342"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.20779"
                        y3="0.39802"
                        z3="-1.74813"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.1048"
                        y3="2.33652"
                        z3="0.02925"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.62344"
                        y3="1.74588"
                        z3="1.79855"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.08964"
                        y3="2.69288"
                        z3="0.93264"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.62734"
                        y3="1.74951"
                        z3="-1.78879"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.08975"
                        y3="2.6942"
                        z3="-0.9227"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.51511"
                        y3="-2.04317"
                        z3="-0.32113"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.51308"
                        y3="-2.04497"
                        z3="0.30975"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.24392"
                        y3="-3.04784"
                        z3="-1.01604"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.55085"
                        y3="-1.81266"
                        z3="-2.15142"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.24144"
                        y3="-3.05391"
                        z3="0.99958"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.54879"
                        y3="-1.82428"
                        z3="2.14125"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.62361"
                        y3="-0.34524"
                        z3="2.43556"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.69046"
                        y3="3.08454"
                        z3="-0.70053"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.63151"
                        y3="-0.34024"
                        z3="-2.43026"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.68468"
                        y3="3.08115"
                        z3="0.70653"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.37873"
                        y3="2.03867"
                        z3="2.5297"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.42534"
                        y3="3.72992"
                        z3="0.98343"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.38487"
                        y3="2.04451"
                        z3="-2.51673"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.42472"
                        y3="3.73163"
                        z3="-0.97013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <formula concise="C20H12N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.22499999999974</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/C20H12N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,1,2,3,4/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)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:38O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s5;s6;s7;s8;s9;s10;s17;s18s21;s19;s20s23;s15;s16s25;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/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-16659.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=000232728.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232728</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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="38">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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">11 12 13 14 11 12 15 13 14 16 8 11 17 12 18 10 13 19 14 20 25 27 28 26 29 30 21 31 22 32 23 33 24 34 22 35 36 24 37 38 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2017 1.2017 1.2017 1.2017 1.4434 1.4435 1.4825 1.4434 1.4435 1.4825 1.4233 1.5027 1.3778 1.5028 1.3778 1.4233 1.5027 1.3778 1.5028 1.3778 1.446 1.1229 1.1231 1.446 1.1229 1.1231 1.4157 1.0908 1.4157 1.0907 1.4157 1.0908 1.4157 1.0907 1.3898 1.0912 1.0912 1.3898 1.0912 1.0912 1.2063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">11 11 12 13 13 14 8 8 11 7 7 12 10 10 13 9 9 14 1 1 5 2 2 5 3 3 6 4 4 6 5 5 5 25 25 27 6 6 6 26 26 29 7 7 21 8 8 22 9 9 23 10 10 24 17 17 22 18 18 21 19 19 24 20 20 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">12 15 15 14 16 16 11 17 17 12 18 18 13 19 19 14 20 20 5 7 7 5 8 8 6 9 9 6 10 10 25 27 28 27 28 28 26 29 30 29 30 30 21 31 31 22 32 32 23 33 33 24 34 34 22 35 35 21 36 36 24 37 37 23 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">112.7337 123.3777 123.396 112.7344 123.3703 123.4053 109.0334 121.2299 129.7366 109.0393 121.2213 129.7393 109.0319 121.2302 129.7378 109.0406 121.2211 129.7382 124.3694 131.0189 104.5912 124.397 131.0007 104.579 124.3647 131.0217 104.5929 124.403 130.9969 104.5768 111.5045 108.4123 108.3935 110.3485 110.2367 107.8398 111.5049 108.4091 108.3975 110.346 110.2372 107.8407 117.6826 121.4516 120.8657 117.6854 121.4487 120.8658 117.6824 121.4519 120.8656 117.6855 121.4489 120.8655 121.089 118.8792 120.0318 121.0918 118.8812 120.027 121.0889 118.8791 120.0319 121.0918 118.881 120.0272</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">15 16 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">25 26 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">26 25 26 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">36 38 36 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7792</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7821</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.706</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7096</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">12 12 15 15 11 11 15 15 11 11 11 12 12 12 14 14 16 16 13 13 16 16 13 13 13 14 14 14 11 11 17 17 8 8 17 17 8 8 11 11 7 7 18 18 7 7 12 12 13 13 19 19 10 10 19 19 10 10 13 13 9 9 20 20 9 9 14 14 5 5 5 27 27 27 28 28 28 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 17 17 35 35 19 19 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 8 8 8 8 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 10 10 10 10 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">1 7 1 7 2 8 2 8 25 27 28 25 27 28 3 9 3 9 4 10 4 10 26 29 30 26 29 30 12 18 12 18 1 5 1 5 21 31 21 31 2 5 2 5 22 32 22 32 14 20 14 20 3 6 3 6 23 33 23 33 4 6 4 6 24 34 24 34 6 29 30 6 29 30 6 29 30 22 35 22 35 21 36 21 36 24 37 24 37 23 38 23 38 18 36 18 36 20 38 20 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-179.9466 1.5469 -7.7643 173.7292 -179.9374 -1.527 7.8819 -173.7077 -85.9143 35.7588 152.5646 85.4435 -152.8834 -36.0776 -179.9459 1.5477 -7.7422 173.7514 -179.938 -1.5234 7.8615 -173.7239 -86.1855 35.4826 152.2898 85.195 -153.1369 -36.3297 0.034 -179.8883 179.9444 0.0221 -179.2936 -0.9276 0.806 179.1721 -0.0675 -179.9587 179.8223 -0.0689 179.1353 0.8733 -0.9511 -179.213 0.0401 179.9214 -179.8644 0.0169 0.0417 -179.8865 179.9516 0.0234 -179.2986 -0.9328 0.8015 179.1673 -0.0686 -179.9582 179.8207 -0.0689 179.1333 0.8664 -0.9466 -179.2135 0.0393 179.922 -179.8724 0.0103 -85.4878 154.0284 34.9545 154.0256 33.5418 -85.5321 34.9495 -85.5343 155.3918 0.052 -179.8645 179.9439 0.0274 -0.0554 179.861 -179.9375 -0.0211 0.0523 -179.8643 179.9426 0.026 -0.0554 179.8618 -179.9388 -0.0216 0.0096 -179.9059 179.9252 0.0097 0.0098 -179.9064 179.9255 0.0092</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 16290 NPrTT= 85660 LenC2= 13002 LenP2D= 40577.</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= 284 RedAO= T EigKep= 6.61D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 9 out of a maximum of 222</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="108">0.00054 0.00407 0.00600 0.00772 0.00840 0.00901 0.00909 0.01043 0.01159 0.01227 0.01498 0.01601 0.01615 0.01710 0.01727 0.01987 0.01990 0.02043 0.02058 0.02064 0.02064 0.02129 0.02157 0.02196 0.02197 0.02225 0.02236 0.02564 0.02684 0.03041 0.03943 0.04025 0.04354 0.05199 0.05235 0.06689 0.07957 0.09927 0.10983 0.13114 0.13356 0.15479 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.21999 0.22000 0.22079 0.22499 0.22612 0.23512 0.24470 0.24526 0.24555 0.24870 0.24983 0.24995 0.24996 0.24997 0.24999 0.25000 0.25001 0.26757 0.30829 0.30853 0.31249 0.31269 0.31281 0.31511 0.31836 0.32455 0.34115 0.34282 0.34671 0.34672 0.34674 0.34702 0.34719 0.34724 0.34728 0.34853 0.35904 0.36300 0.37863 0.38457 0.38467 0.38774 0.39492 0.39828 0.40789 0.40789 0.42648 0.43414 0.46138 0.46479 0.47853 0.47854 0.49087 0.49280 0.78882 1.03237 1.03972 1.03981 1.04554</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.72320373D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00106133 0.00000034</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="212">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="212">2.37067 2.37057 2.37067 2.37056 2.69813 2.69855 2.78417 2.69814 2.69855 2.78417 2.67755 2.83230 2.65068 2.83195 2.65053 2.67755 2.83230 2.65068 2.83195 2.65053 2.78812 2.08922 2.08921 2.78812 2.08922 2.08921 2.68225 2.06821 2.68209 2.06820 2.68225 2.06821 2.68209 2.06820 2.67996 2.06967 2.06967 2.67996 2.06967 2.06966 2.32739 1.95987 2.16215 2.16076 1.95987 2.16212 2.16079 1.89482 2.11950 2.26886 1.89511 2.11979 2.26828 1.89482 2.11948 2.26888 1.89511 2.11981 2.26826 2.18061 2.26495 1.83754 2.18053 2.26515 1.83741 2.18060 2.26495 1.83754 2.18055 2.26515 1.83741 1.98172 1.87611 1.87370 1.91757 1.91575 1.89667 1.98172 1.87603 1.87378 1.91757 1.91574 1.89667 2.05161 2.10799 2.12359 2.05158 2.10810 2.12351 2.05161 2.10799 2.12358 2.05159 2.10808 2.12352 2.11197 2.08822 2.08300 2.11192 2.08835 2.08292 2.11198 2.08821 2.08300 2.11190 2.08836 2.08293 3.15777 3.15776 3.16006 3.16008 3.12091 -0.00773 -0.05027 3.10427 -3.12071 0.00772 0.05045 -3.10430 -1.54054 0.58418 2.62193 1.56810 -2.59036 -0.55262 3.12041 -0.00764 -0.05081 3.10433 -3.12125 0.00783 0.04994 -3.10417 -1.54147 0.58320 2.62094 1.56713 -2.59139 -0.55364 0.00000 3.13802 -3.13796 0.00006 -3.12324 0.00454 0.01431 -3.14110 -0.00210 3.14121 -3.13920 0.00412 3.12302 -0.00454 -0.01459 3.14103 0.00203 -3.14117 3.13920 -0.00400 0.00032 3.13822 -3.13773 0.00017 -3.12286 0.00429 0.01478 -3.14125 -0.00217 3.14121 -3.13938 0.00401 3.12344 -0.00480 -0.01404 3.14091 0.00195 -3.14118 3.13897 -0.00415 -1.45631 2.72234 0.64306 2.72225 0.61772 -1.46157 0.64297 -1.46157 2.74233 0.00205 -3.13863 -3.14128 0.00123 -0.00206 3.13866 3.14116 -0.00131 0.00206 -3.13859 -3.14134 0.00119 -0.00204 3.13870 3.14110 -0.00134 0.00002 -3.14069 3.14070 -0.00001 0.00004 -3.14071 3.14069 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="212">0.00013 0.00015 0.00013 0.00015 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 0.00000 0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="212">0.00011 0.00014 0.00011 0.00015 -0.00003 -0.00005 0.00000 -0.00003 -0.00005 0.00000 -0.00008 0.00003 0.00004 0.00001 0.00004 -0.00008 0.00003 0.00004 0.00000 0.00004 0.00002 0.00006 0.00006 0.00002 0.00006 0.00006 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00005 0.00000 -0.00005 0.00006 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00005 -0.00002 0.00017 0.00002 -0.00019 0.00001 0.00002 -0.00002 0.00020 -0.00001 -0.00019 0.00001 0.00002 -0.00001 0.00006 -0.00005 -0.00002 0.00005 -0.00003 -0.00001 0.00006 -0.00005 -0.00002 0.00005 -0.00003 0.00001 -0.00006 0.00005 0.00000 -0.00005 0.00005 0.00001 -0.00006 0.00005 0.00000 -0.00005 0.00005 -0.00049 -0.00050 0.00025 0.00025 0.00051 0.00025 0.00032 0.00006 -0.00041 -0.00029 -0.00023 -0.00010 0.00127 0.00114 0.00126 0.00106 0.00093 0.00105 0.00070 0.00024 0.00049 0.00003 -0.00019 -0.00035 0.00001 -0.00015 0.00159 0.00148 0.00160 0.00136 0.00125 0.00137 -0.00008 -0.00004 -0.00005 -0.00002 -0.00037 -0.00010 -0.00040 -0.00013 -0.00008 0.00001 -0.00005 0.00005 0.00035 0.00022 0.00031 0.00018 0.00011 -0.00001 0.00015 0.00003 -0.00020 -0.00012 -0.00013 -0.00006 -0.00051 -0.00001 -0.00058 -0.00009 -0.00006 0.00001 0.00002 0.00009 0.00016 0.00033 0.00008 0.00025 0.00013 -0.00001 0.00023 0.00008 0.00247 0.00228 0.00212 0.00231 0.00213 0.00196 0.00215 0.00197 0.00181 0.00009 0.00010 -0.00001 0.00000 -0.00010 -0.00010 0.00002 0.00002 0.00009 0.00008 0.00002 0.00002 -0.00010 -0.00011 0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="212">0.00015 0.00017 0.00015 0.00017 -0.00005 -0.00007 -0.00005 -0.00005 -0.00007 -0.00005 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00007 0.00000 0.00004 0.00000 0.00004 0.00002 0.00008 0.00007 0.00002 0.00008 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00004 -0.00001 -0.00005 0.00004 -0.00006 0.00011 0.00008 -0.00013 -0.00004 0.00005 -0.00006 0.00012 0.00007 -0.00013 -0.00004 0.00005 -0.00002 0.00008 -0.00006 -0.00002 0.00007 -0.00004 -0.00002 0.00008 -0.00006 -0.00002 0.00007 -0.00004 0.00002 -0.00008 0.00006 0.00001 -0.00006 0.00006 0.00002 -0.00007 0.00006 0.00001 -0.00007 0.00006 -0.00016 -0.00016 0.00009 0.00009 0.00066 0.00021 0.00055 0.00009 -0.00020 -0.00029 -0.00009 -0.00018 0.00030 0.00017 0.00033 0.00018 0.00005 0.00021 0.00128 0.00013 0.00117 0.00002 0.00046 -0.00043 0.00057 -0.00031 0.00045 0.00033 0.00049 0.00032 0.00020 0.00036 -0.00014 -0.00011 -0.00008 -0.00005 -0.00051 -0.00003 -0.00059 -0.00010 -0.00006 0.00000 0.00002 0.00008 0.00017 0.00026 0.00013 0.00022 0.00012 -0.00001 0.00016 0.00003 -0.00051 -0.00035 -0.00032 -0.00017 -0.00098 0.00024 -0.00119 0.00004 0.00002 -0.00002 0.00025 0.00021 -0.00037 0.00057 -0.00054 0.00040 0.00021 -0.00003 0.00040 0.00016 0.00059 0.00054 0.00050 0.00056 0.00051 0.00047 0.00051 0.00047 0.00042 0.00008 0.00008 0.00002 0.00002 -0.00010 -0.00011 0.00004 0.00002 0.00008 0.00003 0.00012 0.00007 -0.00011 -0.00016 0.00013 0.00008 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="212">2.37082 2.37074 2.37083 2.37074 2.69808 2.69848 2.78412 2.69809 2.69848 2.78412 2.67748 2.83230 2.65072 2.83194 2.65058 2.67748 2.83230 2.65072 2.83195 2.65057 2.78813 2.08930 2.08928 2.78814 2.08930 2.08928 2.68222 2.06818 2.68207 2.06817 2.68222 2.06818 2.68206 2.06817 2.67997 2.06966 2.06966 2.67997 2.06966 2.06966 2.32737 1.95982 2.16218 2.16078 1.95982 2.16214 2.16081 1.89480 2.11951 2.26887 1.89509 2.11981 2.26827 1.89480 2.11949 2.26889 1.89510 2.11982 2.26825 2.18060 2.26492 1.83758 2.18053 2.26511 1.83746 2.18060 2.26493 1.83758 2.18054 2.26511 1.83745 1.98165 1.87621 1.87378 1.91744 1.91571 1.89672 1.98165 1.87615 1.87385 1.91744 1.91571 1.89672 2.05158 2.10807 2.12353 2.05156 2.10816 2.12347 2.05159 2.10807 2.12352 2.05156 2.10814 2.12347 2.11198 2.08815 2.08306 2.11192 2.08828 2.08298 2.11199 2.08814 2.08306 2.11191 2.08829 2.08299 3.15760 3.15760 3.16016 3.16017 3.12157 -0.00752 -0.04973 3.10437 -3.12092 0.00743 0.05035 -3.10448 -1.54023 0.58436 2.62226 1.56828 -2.59032 -0.55241 3.12170 -0.00751 -0.04964 3.10434 -3.12079 0.00740 0.05052 -3.10448 -1.54102 0.58352 2.62143 1.56745 -2.59119 -0.55328 -0.00015 3.13790 -3.13804 0.00001 -3.12375 0.00451 0.01372 -3.14120 -0.00216 3.14121 -3.13918 0.00420 3.12319 -0.00428 -0.01446 3.14126 0.00215 -3.14118 3.13936 -0.00397 -0.00019 3.13786 -3.13805 0.00000 -3.12385 0.00453 0.01359 -3.14122 -0.00215 3.14119 -3.13913 0.00422 3.12307 -0.00423 -0.01459 3.14131 0.00215 -3.14121 3.13937 -0.00399 -1.45572 2.72288 0.64356 2.72281 0.61823 -1.46110 0.64347 -1.46111 2.74275 0.00214 -3.13855 -3.14125 0.00125 -0.00215 3.13854 3.14120 -0.00129 0.00214 -3.13856 -3.14122 0.00127 -0.00215 3.13854 3.14123 -0.00126 0.00002 -3.14068 3.14070 0.00000 0.00001 -3.14069 3.14070 0.00001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000154 0.000023 0.003277 0.001061</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.113475e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">11 12 13 14 11 12 15 13 14 16 8 11 17 12 18 10 13 19 14 20 25 27 28 26 29 30 21 31 22 32 23 33 24 34 22 35 36 24 37 38 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2545 1.2544 1.2545 1.2544 1.4278 1.428 1.4733 1.4278 1.428 1.4733 1.4169 1.4988 1.4027 1.4986 1.4026 1.4169 1.4988 1.4027 1.4986 1.4026 1.4754 1.1056 1.1056 1.4754 1.1056 1.1056 1.4194 1.0944 1.4193 1.0944 1.4194 1.0944 1.4193 1.0944 1.4182 1.0952 1.0952 1.4182 1.0952 1.0952 1.2316</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">11 11 12 13 13 14 8 8 11 7 7 12 10 10 13 9 9 14 1 1 5 2 2 5 3 3 6 4 4 6 5 5 5 25 25 27 6 6 6 26 26 29 7 7 21 8 8 22 9 9 23 10 10 24 17 17 22 18 18 21 19 19 24 20 20 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">12 15 15 14 16 16 11 17 17 12 18 18 13 19 19 14 20 20 5 7 7 5 8 8 6 9 9 6 10 10 25 27 28 27 28 28 26 29 30 29 30 30 21 31 31 22 32 32 23 33 33 24 34 34 22 35 35 21 36 36 24 37 37 23 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">112.2921 123.8823 123.8024 112.2921 123.8803 123.8043 108.5653 121.4385 129.9958 108.5817 121.4551 129.9628 108.5651 121.4373 129.9973 108.5821 121.4559 129.9616 124.9398 129.7721 105.2831 124.9354 129.7837 105.2758 124.9391 129.7723 105.2832 124.9362 129.7836 105.2756 113.5441 107.4929 107.3549 109.8686 109.7643 108.6712 113.544 107.4886 107.3595 109.8688 109.7639 108.6712 117.5484 120.7787 121.6728 117.547 120.785 121.6679 117.5489 120.779 121.672 117.5474 120.784 121.6685 121.0068 119.6463 119.3469 121.0039 119.6535 119.3425 121.0074 119.6457 119.3469 121.0029 119.654 119.343</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">15 16 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">25 26 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">26 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">36 38 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9269</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9266</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.0584</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">12 12 15 15 11 11 15 15 11 11 11 12 12 12 14 14 16 16 13 13 16 16 13 13 13 14 14 14 11 11 17 17 8 8 17 17 8 8 11 11 7 7 18 18 7 7 12 12 13 13 19 19 10 10 19 19 10 10 13 13 9 9 20 20 9 9 14 14 5 5 5 27 27 27 28 28 28 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 17 17 35 35 19 19 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 8 8 8 8 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 10 10 10 10 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">1 7 1 7 2 8 2 8 25 27 28 25 27 28 3 9 3 9 4 10 4 10 26 29 30 26 29 30 12 18 12 18 1 5 1 5 21 31 21 31 2 5 2 5 22 32 22 32 14 20 14 20 3 6 3 6 23 33 23 33 4 6 4 6 24 34 24 34 6 29 30 6 29 30 6 29 30 22 35 22 35 21 36 21 36 24 37 24 37 23 38 23 38 18 36 18 36 20 38 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">178.8152 -0.4427 -2.8805 177.8616 -178.8038 0.4425 2.8903 -177.8634 -88.2662 33.4713 150.2255 89.8456 -148.4169 -31.6628 178.7866 -0.4377 -2.9109 177.8648 -178.8344 0.4484 2.8616 -177.8556 -88.3199 33.4147 150.169 89.7898 -148.4756 -31.7213 -0.0002 179.7951 -179.7919 0.0034 -178.9482 0.2603 0.8198 -179.9717 -0.1204 179.9781 -179.8627 0.2359 178.936 -0.2599 -0.8361 179.968 0.1161 -179.976 179.8629 -0.2292 0.0182 179.8065 -179.7786 0.0097 -178.9269 0.2457 0.8468 -179.9806 -0.1246 179.9782 -179.8732 0.2296 178.9599 -0.275 -0.8045 179.9607 0.1116 -179.9762 179.8498 -0.2381 -83.4401 155.9787 36.8444 155.9737 35.3925 -83.7417 36.8392 -83.742 157.1238 0.1177 -179.8301 -179.9818 0.0704 -0.1177 179.8317 179.9752 -0.0753 0.1182 -179.8279 -179.9855 0.0684 -0.1169 179.8345 179.9718 -0.0768 0.0011 -179.9485 179.9491 -0.0006 0.0022 -179.9493 179.9485</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.784447"
                                 y3="-2.357307"
                                 z3="1.046539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.008788"
                                 y3="0.798325"
                                 z3="-1.842581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.789228"
                                 y3="-2.356861"
                                 z3="-1.051823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.001337"
                                 y3="0.791098"
                                 z3="1.838127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.700739"
                                 y3="-1.02728"
                                 z3="-0.547965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.699144"
                                 y3="-1.031191"
                                 z3="0.541883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.246075"
                                 y3="0.052928"
                                 z3="0.82291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.699605"
                                 y3="1.022694"
                                 z3="-0.064131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.248138"
                                 y3="0.053285"
                                 z3="-0.821473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.697799"
                                 y3="1.020677"
                                 z3="0.06577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.60975"
                                 y3="-1.279581"
                                 z3="0.544481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.687475"
                                 y3="0.357856"
                                 z3="-0.954078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.612001"
                                 y3="-1.280332"
                                 z3="-0.548054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.683321"
                                 y3="0.353046"
                                 z3="0.950976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.752043"
                                 y3="-2.03984"
                                 z3="-1.070058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.749963"
                                 y3="-2.04597"
                                 z3="1.058772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.202847"
                                 y3="0.394847"
                                 z3="1.753576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.107631"
                                 y3="2.338097"
                                 z3="-0.02342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.207785"
                                 y3="0.398015"
                                 z3="-1.748132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.104801"
                                 y3="2.336516"
                                 z3="0.029246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.623437"
                                 y3="1.745884"
                                 z3="1.798546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.089637"
                                 y3="2.692883"
                                 z3="0.932639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.627338"
                                 y3="1.749512"
                                 z3="-1.788791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.089752"
                                 y3="2.694196"
                                 z3="-0.922701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.515105"
                                 y3="-2.043168"
                                 z3="-0.32113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.513079"
                                 y3="-2.044975"
                                 z3="0.309747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.243924"
                                 y3="-3.047839"
                                 z3="-1.016044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.550853"
                                 y3="-1.812656"
                                 z3="-2.15142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.241437"
                                 y3="-3.053906"
                                 z3="0.999582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.548794"
                                 y3="-1.824281"
                                 z3="2.14125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.623605"
                                 y3="-0.34524"
                                 z3="2.435556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.690455"
                                 y3="3.084539"
                                 z3="-0.700533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.631506"
                                 y3="-0.340243"
                                 z3="-2.430258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.684678"
                                 y3="3.081149"
                                 z3="0.706529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.378733"
                                 y3="2.038666"
                                 z3="2.529697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.425341"
                                 y3="3.729918"
                                 z3="0.983428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.384869"
                                 y3="2.044508"
                                 z3="-2.516733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.42472"
                                 y3="3.73163"
                                 z3="-0.970127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                        </bondArray>
                        <formula concise="C20H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.22499999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,1,2,3,4/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)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:38O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s5;s6;s7;s8;s9;s10;s17;s18s21;s19;s20s23;s15;s16s25;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/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"
                            size="3">0.3849635 0.0964529 0.0864659</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.252595"
                                 y3="0.787039"
                                 z3="-1.897943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.812213"
                                 y3="-2.330393"
                                 z3="-1.276698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                        </bondArray>
                        <formula concise="C20H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.22499999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,1,2,3,4/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)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:38O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s5;s6;s7;s8;s9;s10;s17;s18s21;s19;s20s23;s15;s16s25;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.123174 4.966335 5.115250 0.000000 5.613495 6.158955 3.940079 2.640774 5.213916 2.089240 6.512493 6.659009 4.372759 4.067911 5.613669 5.894598 3.382911 2.671934 4.668572 1.105561 7.453515 7.712009 5.753938 5.279667 8.406246 8.520266 6.664485 6.468313 3.243716 2.121845 5.115217 5.326772 1.796422 0.000000 3.064081 5.767496 10.488394 8.100060 4.240958 8.836245 2.176346 3.452329 10.726666 10.084883 2.933432 4.541556 10.013236 8.827112 5.493376 7.954156 1.094449 3.974829 11.988246 10.796249 2.200862 3.468850 12.596905 12.054464 6.142969 6.903904 5.499965 6.270173 8.683989 7.633475 0.000000 5.767445 3.063176 9.535610 7.248225 4.240582 8.067065 3.452450 2.176341 8.979347 8.311410 4.541424 2.932711 8.854315 7.686087 5.491902 7.983629 3.974827 1.094447 9.862590 8.589987 3.468727 2.200735 10.094206 9.504265 6.156589 6.916025 6.264494 5.486237 8.953363 8.072790 5.069182 0.000000 10.488217 8.103734 3.064140 5.767504 8.837748 4.240986 10.727714 10.086924 2.176350 3.452321 10.013990 8.829481 2.933465 4.541567 7.955567 5.493394 11.988869 10.798775 1.094449 3.974819 12.598011 12.056427 2.200854 3.468851 6.904949 6.143615 8.685201 7.635199 5.499563 6.270012 12.576182 10.508799 0.000000 9.532471 7.248541 5.767431 3.063113 8.065378 4.240548 8.977031 8.310038 3.452448 2.176329 8.851965 7.685014 4.541407 2.932671 7.982138 5.491879 9.859806 8.589123 3.974816 1.094447 10.091847 9.502802 3.468721 2.200739 6.914899 6.155893 8.952041 8.071004 6.264684 5.486648 10.505488 8.313272 5.069172 0.000000 5.358763 6.359732 11.963674 9.024375 5.721274 10.160255 3.410509 3.893690 11.748214 10.929868 4.789137 5.370379 11.316359 9.849178 7.166114 9.564612 2.179918 3.453806 12.914221 11.359707 1.095221 2.175586 13.282316 12.563491 7.832355 8.565041 7.432947 7.724144 10.448696 9.238964 2.535870 4.365853 13.611226 10.902302 0.000000 6.360165 5.358021 11.565113 8.660988 5.721162 9.840729 3.893896 3.410410 11.004352 10.169835 5.370660 4.788601 10.831073 9.367216 7.165579 9.576668 3.453876 2.179922 11.997784 10.393242 2.175538 1.095220 12.186318 11.437541 7.837619 8.569847 7.724633 7.425142 10.559848 9.420710 4.365937 2.535827 12.720338 9.928845 2.491627 0.000000 11.962725 9.027178 5.358792 6.359710 10.160890 5.721275 11.748417 10.931072 3.410511 3.893676 11.316302 9.850651 4.789146 5.370369 9.565157 7.166111 12.913998 11.361467 2.179912 3.453798 13.282591 12.564679 1.095222 2.175587 8.565422 7.832581 10.449133 9.239598 7.432721 7.724151 13.610387 10.904923 2.535848 4.365856 14.243585 13.049093 0.000000 11.562953 8.662351 6.360195 5.357992 9.840051 5.721166 11.003145 10.169586 3.893918 3.410414 10.829738 9.367238 5.370679 4.788594 9.576039 7.165588 11.996119 10.393521 3.453883 2.179926 12.185098 11.437228 2.175543 1.095219 8.569385 7.837349 10.559256 9.419904 7.724662 7.425392 12.718106 9.929994 4.365935 2.535842 13.047588 11.798369 2.491637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3889919 0.0878597 0.0800515</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= 263 264 264 265 266 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 16290 NPrTT= 85660 LenC2= 12739 LenP2D= 39591.</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= 284 RedAO= T EigKep= 6.95D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 262 262 263 263 263 MxSgAt= 38 MxSgA2= 38.</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">-1177.73034689727</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1177.37616940373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.354177493548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.10651991404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.730350510312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.19553231069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089012396653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20462407045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009091759761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20842790667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003803836213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20867003704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242130370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20870007274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030035701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20870442637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004353631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20872017259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015746225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20872009062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20872052487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000434256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20872066166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20872070352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20872070432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20872070436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.20872070445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</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">-1178.20872070</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">1.173708524585e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.813581223436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.429306491825e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830769107.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264002 IEndB=      264002 NGot=   939524096 MDV=   120329410</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329410 LenY=   120248313</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.17330989e-03 1.57484267e+00 4.01413964e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013174227 -0.068795177 0.035759459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043681391 0.032198152 -0.056776277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013353415 -0.068695707 -0.035868074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043901191 0.032033451 0.056714481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001646015 0.001690727 0.000813460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001666659 0.001661733 -0.000820077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014509469 -0.003311391 -0.013668129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005380665 -0.019440952 0.001156865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014558291 -0.003355106 0.013610952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005354007 -0.019448388 -0.001214164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015872011 0.066647100 -0.041141573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043276479 -0.038350398 0.055088405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016057524 0.066527526 0.041226169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043495371 -0.038197700 -0.055051038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017940874 -0.002398385 -0.014531495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017920681 -0.002455072 0.014532558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010829658 0.000251510 0.011433713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002285594 0.015320243 -0.002391640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010863429 0.000289026 -0.011398845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002268939 0.015317681 0.002429690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009284330 -0.008203713 0.012477865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003771674 0.014875226 -0.008652448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009334078 -0.008169441 -0.012463522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003813860 0.014858074 0.008672908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025953090 -0.002554379 -0.017245145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025953477 -0.002652390 0.017229755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002665848 0.009940234 -0.000126598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003451171 -0.000834840 0.009766932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002644222 0.009967709 0.000175345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003429043 -0.000800114 -0.009754371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000561340 -0.002293236 0.001326434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001446916 0.001281260 -0.001956629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000570341 -0.002290213 -0.001329239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001456001 0.001274987 0.001954797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001878113 0.001587933 0.001588544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001401508 0.002464883 0.000809126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001882389 0.001592451 -0.001578724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001401698 0.002466699 -0.000799468</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068795177</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022484655</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23054360270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23105365781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000510055107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23104656145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007096359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23105612363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009562182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23113894224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082818608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23113720490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001737334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23113965250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002447592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23113952291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000129582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23113971595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23113971731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23113971743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23113971748</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">-1178.23113972</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.172604090468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.740976598868e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.393571884118e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830769107.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264002 IEndB=      264002 NGot=   939524096 MDV=   120329410</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329410 LenY=   120248313</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="284">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-18.774417 -18.774416 -18.774359 -18.774352 -14.063074 -14.063072 -10.031996 -10.031994 -10.031962 -10.031957 -9.974686 -9.974682 -9.944899 -9.944894 -9.944606 -9.944603 -9.940264 -9.940262 -9.940246 -9.940243 -9.939115 -9.939112 -9.938827 -9.938824 -9.920743 -9.919113 -0.991724 -0.991693 -0.973853 -0.973850 -0.892915 -0.892723 -0.814248 -0.813832 -0.754033 -0.747436 -0.712279 -0.712277 -0.705620 -0.683116 -0.644326 -0.623441 -0.623437 -0.593553 -0.582348 -0.566405 -0.566394 -0.531357 -0.525770 -0.484844 -0.478244 -0.478186 -0.466334 -0.461637 -0.454245 -0.437774 -0.437735 -0.417408 -0.416430 -0.416390 -0.413065 -0.408237 -0.402205 -0.400246 -0.399203 -0.389604 -0.389596 -0.376078 -0.375820 -0.359978 -0.359930 -0.349208 -0.349171 -0.344539 -0.343632 -0.336452 -0.336442 -0.262827 -0.262313 -0.258714 -0.258711 -0.256680 -0.256191 -0.247261 -0.245863 -0.238362 -0.237800 -0.228386 -0.228329 -0.125507 -0.125484 -0.081359 -0.080800 -0.024814 -0.024733 -0.007612 -0.003675 0.011736 0.012993 0.071810 0.082278 0.085503 0.090138 0.095967 0.096098 0.106818 0.107175 0.116902 0.118984 0.122751 0.123400 0.127309 0.127368 0.136065 0.136858 0.144311 0.152616 0.160962 0.161897 0.174681 0.175676 0.184742 0.184948 0.195430 0.195930 0.205942 0.211239 0.211940 0.218533 0.235049 0.236807 0.245893 0.247704 0.252642 0.253036 0.254044 0.257073 0.266171 0.266244 0.276885 0.281090 0.290776 0.293340 0.297418 0.299000 0.308115 0.311579 0.316591 0.316699 0.326754 0.327741 0.335746 0.337927 0.340794 0.346225 0.346415 0.348217 0.348464 0.357039 0.362384 0.362962 0.377390 0.378543 0.379741 0.402826 0.404686 0.415638 0.417507 0.424239 0.426845 0.429973 0.431839 0.432171 0.435227 0.442979 0.449128 0.455609 0.466301 0.466977 0.488642 0.494137 0.506987 0.511591 0.520830 0.528344 0.534306 0.535524 0.570609 0.581138 0.585448 0.594000 0.596947 0.597767 0.600831 0.622103 0.623978 0.639967 0.657704 0.658781 0.660852 0.676947 0.677911 0.705705 0.719453 0.723920 0.754346 0.766135 0.769697 0.770300 0.781476 0.784078 0.798727 0.806343 0.823737 0.833993 0.866267 0.890938 0.897459 0.897780 0.899510 0.902649 0.903622 0.906869 0.933078 0.937770 0.957689 0.958376 0.984979 0.987236 0.992772 0.994060 1.026895 1.029683 1.068142 1.074462 1.084875 1.097260 1.110420 1.113406 1.133682 1.134993 1.156311 1.156370 1.186960 1.187413 1.208168 1.246178 1.261456 1.289894 1.307199 1.431398 1.434851 1.434901 1.476873 1.660011 1.662592 1.715999 1.717560 22.227033 22.260025 22.364247 22.462792 22.463610 22.527641 22.533590 22.547192 22.555546 22.555626 22.558437 22.566730 22.612402 22.659318 22.660309 22.666882 22.666963 22.764857 22.764977 22.863087 31.480337 31.481570 41.523309 41.525202 41.546520 41.546823</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.172604090468D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3997.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T10:01:40.000+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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">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 H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.158185 -0.158662 -0.158232 -0.158602 -0.247093 -0.247094 0.170973 0.171961 0.170982 0.171909 0.114786 0.116694 0.114674 0.116753 -0.475689 -0.475632 -0.360982 -0.360576 -0.360984 -0.360569 -0.214365 -0.214324 -0.214373 -0.214318 0.073348 0.073339 0.260745 0.261203 0.260735 0.261222 0.269447 0.269015 0.269451 0.269021 0.240948 0.240759 0.240953 0.240763</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0011 4.0784 0.0083</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0784</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.1406 -140.6748 -150.4782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0180 -10.2679 0.0230</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.9573 -7.5770 -17.3803 0.0180 -10.2679 0.0230</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.1510 48.4523 0.1744 0.1762 169.8476 0.3523 -0.2494 -13.5476 0.2293 -70.6345</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12437.7090 -2400.4742 -1291.5683 1.3584 110.9027 -0.5800 -1.1148 751.5717 -1.4094 -2444.6665 -2271.6932 -659.8467 -0.2491 374.2243 0.4660</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1178.2311397</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.496E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.852E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.5551245,-5.6332883,-12.9218363,0.0133651,-7.6339484,0.0171032</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H12N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0004251 1.6045539 0.003257</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.81168348"
                        y3="-2.33274669"
                        z3="1.26814287">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003577 -0.000108681 0.000077060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000078229 0.000057510 -0.000119969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026482 -0.000099491 -0.000099018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000053524 0.000046488 0.000141583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000027891 -0.000001949 -0.000007149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027314 -0.000001264 0.000008717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026992 0.000033675 -0.000019717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019640 -0.000026420 0.000029663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000045105 0.000041313 0.000002486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000039623 -0.000034946 -0.000011739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009806 0.000113598 -0.000105503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000065654 -0.000076089 0.000150946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000072340 0.000088648 0.000162529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001029 -0.000048300 -0.000209831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000035590 0.000040176 0.000010788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000035370 0.000040033 -0.000010348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012877 -0.000021259 0.000014147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001274 0.000015198 -0.000030096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005463 -0.000018492 -0.000020898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006020 0.000012055 0.000036502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009315 0.000017702 -0.000019983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008293 -0.000015168 0.000018933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007919 0.000017152 0.000021260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006837 -0.000014532 -0.000020373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000037515 0.000005563 0.000022560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000037063 0.000005961 -0.000022824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002970 -0.000041417 0.000008035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000015468 0.000001357 -0.000028725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003495 -0.000041752 -0.000007179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000016270 0.000001655 0.000028159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005567 0.000022381 -0.000004944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000013272 -0.000000762 0.000015459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005911 0.000022250 0.000005353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000013067 -0.000000608 -0.000015741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002737 -0.000016205 0.000003262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000012137 0.000000438 -0.000012132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001505 -0.000016724 -0.000002257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000013382 0.000000907 0.000010983</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.2525951"
                        y3="0.78703874"
                        z3="-1.89794319"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.81221254"
                        y3="-2.3303927"
                        z3="-1.27669802"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.25090877"
                        y3="0.77903447"
                        z3="1.89847851"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.80453259"
                        y3="-1.00209945"
                        z3="-0.42863302"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.80385684"
                        y3="-1.005288"
                        z3="0.42369232"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.40851143"
                        y3="0.05883178"
                        z3="0.88085552"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.93941267"
                        y3="0.99719702"
                        z3="-0.07152128"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.40894109"
                        y3="0.05984168"
                        z3="-0.88103076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.9392043"
                        y3="0.99506948"
                        z3="0.07411232"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.69140859"
                        y3="-1.23942364"
                        z3="0.66485399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.90641258"
                        y3="0.33144521"
                        z3="-0.92912904"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.69138671"
                        y3="-1.23898951"
                        z3="-0.67004921"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.90564996"
                        y3="0.32650105"
                        z3="0.92885719"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.86303874"
                        y3="-2.00554408"
                        z3="-0.95527998"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.86184401"
                        y3="-2.01040255"
                        z3="0.94621435"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.39094179"
                        y3="0.40039973"
                        z3="1.82195478"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.43708371"
                        y3="2.30784338"
                        z3="-0.11420348"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.39218384"
                        y3="0.40445517"
                        z3="-1.82017118"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.43691949"
                        y3="2.30553372"
                        z3="0.12153081"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.89934426"
                        y3="1.72519339"
                        z3="1.78883086"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.42969616"
                        y3="2.6643107"
                        z3="0.83556959"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.90067049"
                        y3="1.7290872"
                        z3="-1.78222975"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.43032568"
                        y3="2.66508384"
                        z3="-0.82624625"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.55327365"
                        y3="-1.99843676"
                        z3="-0.27609616"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.55209008"
                        y3="-1.99984121"
                        z3="0.26705091"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.33834357"
                        y3="-2.99756036"
                        z3="-0.84453557"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.72678596"
                        y3="-1.79662149"
                        z3="-2.03233963"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.33669034"
                        y3="-3.00216967"
                        z3="0.83132874"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.72566789"
                        y3="-1.80592559"
                        z3="2.02413352"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.74572233"
                        y3="-0.33317288"
                        z3="2.55258521"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.06712981"
                        y3="3.02365859"
                        z3="-0.85484945"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.74746935"
                        y3="-0.3266904"
                        z3="-2.55298621"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.06644515"
                        y3="3.01888765"
                        z3="0.86428828"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.66545324"
                        y3="2.02964488"
                        z3="2.50986844"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.84034716"
                        y3="3.67962942"
                        z3="0.83506763"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.66737831"
                        y3="2.03586236"
                        z3="-2.50164506"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.84107199"
                        y3="3.68035452"
                        z3="-0.8220266"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.22499999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,1,2,3,4/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)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:38O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s5;s6;s7;s8;s9;s10;s17;s18s21;s19;s20s23;s15;s16s25;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232728</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H12N2O4)]</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="-3.81168"
                        y3="-2.33275"
                        z3="1.26814"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.25259"
                        y3="0.78704"
                        z3="-1.89794"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.81221"
                        y3="-2.33039"
                        z3="-1.2767"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.25091"
                        y3="0.77903"
                        z3="1.89848"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.80453"
                        y3="-1.0021"
                        z3="-0.42863"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.80386"
                        y3="-1.00529"
                        z3="0.42369"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.40851"
                        y3="0.05883"
                        z3="0.88086"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.93941"
                        y3="0.9972"
                        z3="-0.07152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.40894"
                        y3="0.05984"
                        z3="-0.88103"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.9392"
                        y3="0.99507"
                        z3="0.07411"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.69141"
                        y3="-1.23942"
                        z3="0.66485"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.90641"
                        y3="0.33145"
                        z3="-0.92913"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.69139"
                        y3="-1.23899"
                        z3="-0.67005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.90565"
                        y3="0.3265"
                        z3="0.92886"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.86304"
                        y3="-2.00554"
                        z3="-0.95528"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.86184"
                        y3="-2.0104"
                        z3="0.94621"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.39094"
                        y3="0.4004"
                        z3="1.82196"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.43708"
                        y3="2.30784"
                        z3="-0.1142"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.39218"
                        y3="0.40446"
                        z3="-1.82017"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.43692"
                        y3="2.30553"
                        z3="0.12153"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.89934"
                        y3="1.72519"
                        z3="1.78883"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.4297"
                        y3="2.66431"
                        z3="0.83557"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.90067"
                        y3="1.72909"
                        z3="-1.78223"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.43033"
                        y3="2.66508"
                        z3="-0.82625"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.55327"
                        y3="-1.99844"
                        z3="-0.2761"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.55209"
                        y3="-1.99984"
                        z3="0.26705"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.33834"
                        y3="-2.99756"
                        z3="-0.84454"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.72679"
                        y3="-1.79662"
                        z3="-2.03234"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.33669"
                        y3="-3.00217"
                        z3="0.83133"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.72567"
                        y3="-1.80593"
                        z3="2.02413"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.74572"
                        y3="-0.33317"
                        z3="2.55259"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.06713"
                        y3="3.02366"
                        z3="-0.85485"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.74747"
                        y3="-0.32669"
                        z3="-2.55299"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.06644"
                        y3="3.01889"
                        z3="0.86429"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.66545"
                        y3="2.02964"
                        z3="2.50987"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.84035"
                        y3="3.67963"
                        z3="0.83507"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.66738"
                        y3="2.03586"
                        z3="-2.50165"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.84107"
                        y3="3.68036"
                        z3="-0.82203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <formula concise="C20H12N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.22499999999974</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/C20H12N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,1,2,3,4/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)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:38O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s5;s6;s7;s8;s9;s10;s17;s18s21;s19;s20s23;s15;s16s25;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/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-8583.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=000232728-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">000232728</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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="38">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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000219 0.000053 0.059523 0.028108</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.706066e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1996.5694643399</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-3.811683"
                                 y3="-2.332747"
                                 z3="1.268143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.252595"
                                 y3="0.787039"
                                 z3="-1.897943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.812213"
                                 y3="-2.330393"
                                 z3="-1.276698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.250909"
                                 y3="0.779034"
                                 z3="1.898479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.804533"
                                 y3="-1.002099"
                                 z3="-0.428633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.803857"
                                 y3="-1.005288"
                                 z3="0.423692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.408511"
                                 y3="0.058832"
                                 z3="0.880856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.939413"
                                 y3="0.997197"
                                 z3="-0.071521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.408941"
                                 y3="0.059842"
                                 z3="-0.881031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.939204"
                                 y3="0.995069"
                                 z3="0.074112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.691409"
                                 y3="-1.239424"
                                 z3="0.664854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.906413"
                                 y3="0.331445"
                                 z3="-0.929129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.691387"
                                 y3="-1.23899"
                                 z3="-0.670049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.90565"
                                 y3="0.326501"
                                 z3="0.928857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.863039"
                                 y3="-2.005544"
                                 z3="-0.95528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.861844"
                                 y3="-2.010403"
                                 z3="0.946214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.390942"
                                 y3="0.4004"
                                 z3="1.821955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.437084"
                                 y3="2.307843"
                                 z3="-0.114203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.392184"
                                 y3="0.404455"
                                 z3="-1.820171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.436919"
                                 y3="2.305534"
                                 z3="0.121531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.899344"
                                 y3="1.725193"
                                 z3="1.788831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.429696"
                                 y3="2.664311"
                                 z3="0.83557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.90067"
                                 y3="1.729087"
                                 z3="-1.78223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.430326"
                                 y3="2.665084"
                                 z3="-0.826246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.553274"
                                 y3="-1.998437"
                                 z3="-0.276096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.55209"
                                 y3="-1.999841"
                                 z3="0.267051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.338344"
                                 y3="-2.99756"
                                 z3="-0.844536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.726786"
                                 y3="-1.796621"
                                 z3="-2.03234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.33669"
                                 y3="-3.00217"
                                 z3="0.831329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.725668"
                                 y3="-1.805926"
                                 z3="2.024134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.745722"
                                 y3="-0.333173"
                                 z3="2.552585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.06713"
                                 y3="3.023659"
                                 z3="-0.854849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.747469"
                                 y3="-0.32669"
                                 z3="-2.552986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.066445"
                                 y3="3.018888"
                                 z3="0.864288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.665453"
                                 y3="2.029645"
                                 z3="2.509868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.840347"
                                 y3="3.679629"
                                 z3="0.835068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.667378"
                                 y3="2.035862"
                                 z3="-2.501645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.841072"
                                 y3="3.680355"
                                 z3="-0.822027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                        </bondArray>
                        <formula concise="C20H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.22499999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,1,2,3,4/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)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:38O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s5;s6;s7;s8;s9;s10;s17;s18s21;s19;s20s23;s15;s16s25;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.710406 0.000000 8.037413 6.847352 0.000000 6.843649 5.890198 4.710409 0.000000 2.379921 2.380026 6.801831 5.843405 0.000000 6.800045 5.845522 2.379918 2.380032 5.672786 0.000000 2.495164 3.591655 8.828575 6.775110 2.326603 7.304766 0.000000 3.591593 2.495063 8.521327 6.499891 2.326514 7.051728 1.416899 0.000000 8.827349 6.777831 2.495167 3.591659 7.305244 2.326607 8.991758 8.439725 0.000000 8.519174 6.501588 3.591589 2.495060 7.051200 2.326510 8.438704 7.879963 1.416898 0.000000 1.254503 3.569967 7.827144 6.395869 1.427791 6.503957 1.498786 2.367747 8.348265 7.972966 0.000000 3.570075 1.254450 7.235062 5.898616 1.428011 6.018651 2.367839 1.498601 7.320552 6.950494 2.371630 0.000000 7.826171 6.398706 1.254505 3.569977 6.504719 1.427794 8.348533 7.974201 1.498787 2.367743 7.502509 6.787073 0.000000 7.232515 5.900033 3.570072 1.254448 6.017819 1.428011 7.319215 6.950214 2.367844 1.498601 6.785500 6.101820 2.371633 0.000000 2.974539 2.973027 5.693621 5.729082 1.473319 4.968098 3.756657 3.756170 6.603716 6.612817 2.560217 2.559459 5.614322 5.632832 0.000000 5.691788 5.730927 2.974503 2.973069 4.968094 1.473321 6.603284 6.613322 3.756653 3.756175 5.613572 5.633599 2.560198 2.559483 4.182159 0.000000 3.204818 4.882249 10.087465 7.651608 3.704276 8.431241 1.402678 2.459340 10.171520 9.511057 2.629889 3.707574 9.559623 8.344850 5.093889 7.692971 0.000000 4.882323 3.204148 9.534963 7.149643 3.704026 7.981065 2.459473 1.402602 9.159350 8.480627 3.707569 2.629298 8.886002 7.676551 5.092978 7.710268 2.880433 0.000000 10.086681 7.654741 3.204850 4.882241 8.432137 3.704286 10.171953 9.512509 1.402679 2.459326 9.559778 8.346616 2.629905 3.707571 7.693789 5.093891 11.381604 10.156167 0.000000 9.532461 7.150783 4.882327 3.204120 7.980084 3.704016 9.157831 8.480092 2.459481 1.402600 8.884348 7.676291 3.707569 2.629283 7.709370 5.092978 10.154203 8.877134 2.880423 0.000000 4.593073 5.269840 10.961733 8.205721 4.683281 9.223060 2.413247 2.798610 10.777861 10.013509 3.863581 4.276386 10.335115 8.956775 6.143314 8.654520 1.419382 2.469661 11.927609 10.485944 0.000000 5.270263 4.592408 10.715485 7.979708 4.683188 9.023691 2.798819 2.413095 10.321277 9.546857 4.276673 3.863080 10.034780 8.657485 6.142942 8.662087 2.469767 1.419302 11.369828 9.898922 1.418174 0.000000 10.960523 8.208323 4.593103 5.269817 9.223457 4.683284 10.777801 10.014461 2.413254 2.798596 10.334808 8.958007 3.863594 4.276375 8.654854 6.143314 11.927114 10.487442 1.419383 2.469649 12.328537 11.666393 0.000000 10.713520 7.981407 5.270293 4.592385 9.023260 4.683195 10.320342 9.546909 2.798842 2.413097 10.033674 8.657810 4.276693 3.863075 8.661674 6.142952 11.368448 9.899515 2.469774 1.419301 11.665481 10.986433 1.418175 0.000000 3.621280 3.643756 4.490977 4.506280 2.466602 3.570207 4.520370 4.525661 5.406111 5.409814 3.362942 3.375213 4.330024 4.338364 1.475407 2.706839 5.793036 5.801227 6.595948 6.601841 6.834457 6.837873 7.603701 7.606219 0.000000 4.489491 4.507788 3.622268 3.642759 3.570208 2.466602 5.405780 5.410219 4.520585 4.525401 4.329407 4.339007 3.363367 3.374774 2.706838 1.475408 6.595340 6.602526 5.793414 5.800804 7.603466 7.606530 6.834601 6.837690 1.231601 0.000000 2.660097 3.929403 6.201712 6.545841 2.090974 5.658602 4.074813 4.372534 7.407759 7.496173 2.683297 3.378185 6.283365 6.457072 1.105565 4.671493 5.289108 5.751991 8.502155 8.657961 6.474545 6.666033 9.544727 9.613434 2.123169 3.253564 0.000000 3.940484 2.640045 5.615729 6.156898 2.089182 5.213926 4.372764 4.067671 6.512996 6.658387 3.383056 2.671565 5.614569 5.893708 1.105564 4.668592 5.754001 5.279355 7.454494 7.710908 6.664440 6.468104 8.406620 8.519726 2.121851 3.243728 1.796423 0.000000 6.200115 6.547409 2.659367 3.929844 5.658618 2.090921 7.407423 7.496635 4.074594 4.372568 6.282751 6.457734 2.682936 3.378354 4.671505 1.105567 8.501477 8.658769 5.288817 5.752086 9.544476 9.613833 6.474368 6.666026 3.253577 2.123175 4.966335 5.115250 0.000000 5.613494 6.158955 3.940080 2.640774 5.213916 2.089241 6.512493 6.659010 4.372760 4.067911 5.613670 5.894599 3.382911 2.671935 4.668573 1.105562 7.453515 7.712010 5.753938 5.279667 8.406246 8.520266 6.664485 6.468314 3.243716 2.121846 5.115218 5.326773 1.796422 0.000000 3.064081 5.767496 10.488394 8.100060 4.240957 8.836245 2.176345 3.452328 10.726666 10.084882 2.933432 4.541555 10.013236 8.827112 5.493375 7.954155 1.094449 3.974828 11.988246 10.796248 2.200861 3.468850 12.596904 12.054464 6.142968 6.903904 5.499965 6.270173 8.683988 7.633474 0.000000 5.767446 3.063177 9.535611 7.248226 4.240582 8.067065 3.452450 2.176342 8.979347 8.311410 4.541425 2.932712 8.854316 7.686087 5.491902 7.983630 3.974826 1.094447 9.862591 8.589987 3.468727 2.200735 10.094206 9.504266 6.156589 6.916025 6.264494 5.486237 8.953364 8.072790 5.069181 0.000000 10.488216 8.103734 3.064140 5.767504 8.837748 4.240986 10.727713 10.086924 2.176350 3.452320 10.013990 8.829481 2.933465 4.541566 7.955567 5.493393 11.988869 10.798775 1.094449 3.974819 12.598010 12.056426 2.200853 3.468850 6.904950 6.143615 8.685201 7.635199 5.499563 6.270012 12.576181 10.508799 0.000000 9.532471 7.248540 5.767431 3.063114 8.065378 4.240548 8.977031 8.310038 3.452448 2.176330 8.851966 7.685014 4.541408 2.932671 7.982138 5.491880 9.859806 8.589123 3.974816 1.094446 10.091847 9.502802 3.468721 2.200739 6.914899 6.155893 8.952042 8.071004 6.264685 5.486648 10.505488 8.313272 5.069171 0.000000 5.358764 6.359731 11.963674 9.024375 5.721273 10.160255 3.410509 3.893689 11.748214 10.929868 4.789136 5.370379 11.316359 9.849178 7.166113 9.564612 2.179918 3.453805 12.914220 11.359707 1.095221 2.175585 13.282315 12.563491 7.832354 8.565040 7.432946 7.724144 10.448695 9.238964 2.535870 4.365852 13.611225 10.902301 0.000000 6.360165 5.358021 11.565113 8.660988 5.721161 9.840729 3.893895 3.410410 11.004352 10.169835 5.370660 4.788601 10.831073 9.367216 7.165579 9.576668 3.453875 2.179922 11.997784 10.393241 2.175538 1.095219 12.186318 11.437541 7.837618 8.569847 7.724633 7.425142 10.559848 9.420710 4.365936 2.535826 12.720337 9.928845 2.491626 0.000000 11.962724 9.027177 5.358791 6.359710 10.160890 5.721275 11.748416 10.931072 3.410511 3.893675 11.316302 9.850651 4.789146 5.370368 9.565157 7.166111 12.913998 11.361467 2.179912 3.453798 13.282590 12.564679 1.095221 2.175587 8.565422 7.832581 10.449133 9.239598 7.432721 7.724151 13.610386 10.904923 2.535847 4.365856 14.243584 13.049092 0.000000 11.562953 8.662351 6.360195 5.357993 9.840052 5.721166 11.003145 10.169586 3.893918 3.410415 10.829738 9.367239 5.370679 4.788594 9.576039 7.165588 11.996120 10.393522 3.453884 2.179927 12.185098 11.437228 2.175543 1.095219 8.569386 7.837350 10.559257 9.419904 7.724663 7.425393 12.718106 9.929995 4.365935 2.535843 13.047587 11.798369 2.491637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H12N2O4</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="3.9491"
                                 y3="-2.37218"
                                 z3="-0.74041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.972239"
                                 y3="0.742207"
                                 z3="2.188845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.950945"
                                 y3="-2.372389"
                                 z3="0.73922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.970496"
                                 y3="0.742444"
                                 z3="-2.187143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.719656"
                                 y3="-1.044377"
                                 z3="0.805369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.719749"
                                 y3="-1.044436"
                                 z3="-0.805031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.487492"
                                 y3="0.018516"
                                 z3="-0.27078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.892726"
                                 y3="0.955257"
                                 z3="0.610341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.487977"
                                 y3="0.018737"
                                 z3="0.270204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.892156"
                                 y3="0.95559"
                                 z3="-0.610083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.747575"
                                 y3="-1.279936"
                                 z3="-0.15717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.75225"
                                 y3="0.288215"
                                 z3="1.317571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.748362"
                                 y3="-1.279904"
                                 z3="0.156793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.751554"
                                 y3="0.288309"
                                 z3="-1.316885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.715026"
                                 y3="-2.048528"
                                 z3="1.196611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.715217"
                                 y3="-2.04885"
                                 z3="-1.195854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.589269"
                                 y3="0.361543"
                                 z3="-1.068229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.379934"
                                 y3="2.265684"
                                 z3="0.72304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.590275"
                                 y3="0.361894"
                                 z3="1.066879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.378697"
                                 y3="2.266278"
                                 z3="-0.722601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.088414"
                                 y3="1.686131"
                                 z3="-0.963506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.492983"
                                 y3="2.623623"
                                 z3="-0.081583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.088781"
                                 y3="1.686735"
                                 z3="0.962305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.492243"
                                 y3="2.624359"
                                 z3="0.08127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.510308"
                                 y3="-2.039806"
                                 z3="0.344904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.510506"
                                 y3="-2.039903"
                                 z3="-0.344137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.200979"
                                 y3="-3.040471"
                                 z3="1.149981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.432938"
                                 y3="-1.84155"
                                 z3="2.245352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.201329"
                                 y3="-3.040694"
                                 z3="-1.148753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.433077"
                                 y3="-1.842427"
                                 z3="-2.244689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.040504"
                                 y3="-0.370783"
                                 z3="-1.744916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.912299"
                                 y3="2.980238"
                                 z3="1.407543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.042345"
                                 y3="-0.3705"
                                 z3="1.742934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.910224"
                                 y3="2.980895"
                                 z3="-1.406464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.945838"
                                 y3="1.991696"
                                 z3="-1.572573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.899741"
                                 y3="3.638824"
                                 z3="-0.023104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.946562"
                                 y3="1.992399"
                                 z3="1.570821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.898538"
                                 y3="3.639751"
                                 z3="0.022876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                        </bondArray>
                        <formula concise="C20H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.22499999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,1,2,3,4/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)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:38O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s5;s6;s7;s8;s9;s10;s17;s18s21;s19;s20s23;s15;s16s25;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3889919 0.0878597 0.0800515</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= 16290 NPrTT= 85660 LenC2= 12739 LenP2D= 39591.</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= 284 RedAO= T EigKep= 6.95D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 262 263 263 263 263 MxSgAt= 38 MxSgA2= 38.</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">-1177.74822780718</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1177.22389036915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.524337438031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1177.89884420005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.674953830904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.22479477172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.325950571670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.22568698495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000892213223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23065341723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004966432286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23096565481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312237580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23104072600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075071192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23105647977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015753771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23117195412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115474350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23117468939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002735261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23117284842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001840969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23117636524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003516825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23117661279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23117661965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23117661996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23117662013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.23117662018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1178.23117662</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">1.172603851899e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.740975701305e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.393571208446e+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=      264466 IEndB=      264466 NGot=   402653184 MDV=   402486299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486299 LenY=   402405202</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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652516 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= 640000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.90D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 3.94D+02 4.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.59D+00 1.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.39D-03 3.91D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 3.02D-07 4.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.73D-11 4.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 5.23D-15 4.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 584 with 117 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 236.54 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">277.508 0.037 254.938 -58.242 0.015 177.188</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">480.214 0.141 572.911 -176.474 0.074 409.047</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">PT4943.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T22:46:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.77442 -18.77442 -18.77436 -18.77435 -14.06307 -14.06307 -10.03199 -10.03199 -10.03196 -10.03195 -9.97469 -9.97469 -9.94490 -9.94490 -9.94461 -9.94461 -9.94027 -9.94027 -9.94025 -9.94025 -9.93912 -9.93912 -9.93883 -9.93883 -9.92079 -9.91916 -0.99172 -0.99169 -0.97385 -0.97385 -0.89291 -0.89272 -0.81426 -0.81384 -0.75404 -0.74744 -0.71228 -0.71228 -0.70563 -0.68312 -0.64434 -0.62344 -0.62344 -0.59356 -0.58235 -0.56641 -0.56640 -0.53136 -0.52578 -0.48485 -0.47825 -0.47819 -0.46634 -0.46164 -0.45425 -0.43778 -0.43774 -0.41741 -0.41643 -0.41639 -0.41307 -0.40824 -0.40221 -0.40025 -0.39921 -0.38960 -0.38959 -0.37608 -0.37582 -0.35998 -0.35993 -0.34921 -0.34917 -0.34454 -0.34363 -0.33645 -0.33644 -0.26283 -0.26231 -0.25872 -0.25871 -0.25669 -0.25620 -0.24726 -0.24586 -0.23837 -0.23783 -0.22839 -0.22833</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.12551 -0.12549 -0.08136 -0.08080 -0.02482 -0.02473 -0.00763 -0.00368 0.01173 0.01299 0.07181 0.08225 0.08549 0.09014 0.09597 0.09610 0.10681 0.10717 0.11690 0.11899 0.12275 0.12338 0.12731 0.12737 0.13607 0.13686 0.14414 0.15260 0.16098 0.16189 0.17468 0.17568 0.18474 0.18495 0.19541 0.19593 0.20591 0.21121 0.21194 0.21852 0.23505 0.23683 0.24588 0.24765 0.25268 0.25302 0.25406 0.25703 0.26616 0.26624 0.27684 0.28109 0.29079 0.29333 0.29743 0.29900 0.30809 0.31156 0.31660 0.31670 0.32671 0.32775 0.33580 0.33794 0.34082 0.34625 0.34640 0.34823 0.34846 0.35703 0.36237 0.36296 0.37741 0.37857 0.37977 0.40287 0.40462 0.41568 0.41752 0.42423 0.42683 0.42997 0.43182 0.43219 0.43521 0.44292 0.44914 0.45574 0.46631 0.46699 0.48867 0.49394 0.50696 0.51163 0.52084 0.52835 0.53433 0.53551 0.57059 0.58109 0.58541 0.59402 0.59693 0.59775 0.60083 0.62210 0.62397 0.63996 0.65774 0.65877 0.66088 0.67698 0.67791 0.70569 0.71946 0.72394 0.75423 0.76618 0.76970 0.77031 0.78145 0.78405 0.79869 0.80635 0.82373 0.83394 0.86620 0.89093 0.89746 0.89778 0.89943 0.90265 0.90363 0.90686 0.93309 0.93777 0.95768 0.95837 0.98497 0.98721 0.99277 0.99407 1.02696 1.02976 1.06811 1.07441 1.08480 1.09728 1.11044 1.11339 1.13371 1.13497 1.15626 1.15632 1.18693 1.18739 1.20820 1.24619 1.26148 1.28990 1.30713 1.43141 1.43486 1.43491 1.47691 1.66002 1.66259 1.71599 1.71755 22.22703 22.26002 22.36422 22.46279 22.46361 22.52765 22.53360 22.54719 22.55554 22.55562 22.55844 22.56673 22.61239 22.65932 22.66031 22.66688 22.66696 22.76485 22.76497 22.86305 31.48034 31.48157 41.52331 41.52521 41.54652 41.54683</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">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 H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.195622 -0.196173 -0.195632 -0.196155 -0.217091 -0.217092 0.175967 0.176472 0.175984 0.176448 0.110891 0.113276 0.110878 0.113279 -0.455299 -0.455292 -0.350040 -0.349899 -0.350042 -0.349896 -0.210579 -0.210706 -0.210577 -0.210710 0.059134 0.059123 0.265050 0.266497 0.265050 0.266501 0.269925 0.269607 0.269923 0.269608 0.239361 0.239234 0.239361 0.239237</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.195622 -0.196173 -0.195632 -0.196155 -0.217091 -0.217092 0.175967 0.176472 0.175984 0.176448 0.110891 0.113276 0.110878 0.113279 0.076248 0.076258 -0.080115 -0.080292 -0.080118 -0.080287 0.028782 0.028528 0.028784 0.028527 0.059134 0.059123</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">6.02157580e-05 1.60465343e+00 -2.96429090e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.77508148e+02 3.72504358e-02 2.54937910e+02 -5.82418782e+01 1.45291016e-02 1.77188146e+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">-0.0008 -0.0005 0.0002 2.2695 2.5533 7.7740 8.5398 11.7150 12.2187</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">8.4818 11.7148 11.9136 30.0067 33.8446 81.7305 115.6620 137.9799 138.2956 162.9644 163.8301 200.2436 200.4601 222.5321 223.9960 246.5242 246.9261 284.9968 308.6670 326.0965 327.1629 369.8193 405.3153 411.4448 422.5045 455.6843 455.7620 523.1289 523.1379 537.5673 563.6589 602.8414 617.4106 659.3563 659.4134 677.3451 677.3509 696.8385 697.3695 711.0153 724.3995 779.3112 785.9681 786.0426 797.2633 803.1484 821.9607 822.2834 907.4061 907.5426 925.3401 927.2749 938.5034 949.6086 975.5690 975.6189 1006.9223 1006.9352 1015.0753 1015.9999 1071.5065 1071.7931 1091.0407 1097.1392 1152.1926 1167.8584 1170.5917 1171.4663 1171.5757 1202.5517 1205.6115 1283.9249 1284.0098 1308.9781 1312.7328 1313.4319 1325.8774 1364.9855 1365.2645 1416.1022 1416.1161 1429.2565 1430.0526 1454.3580 1454.3738 1454.6382 1454.7585 1614.3832 1614.4566 1619.3037 1619.3311 1634.3119 1634.5052 1680.9856 1681.1575 2295.9602 3007.0306 3007.5302 3063.0233 3063.4741 3140.2959 3140.2984 3153.7107 3153.7193 3165.3166 3165.3247 3175.1970 3175.2359</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">6.5306 8.0959 7.7320 6.4194 6.6496 9.0097 6.8331 4.9882 4.9954 9.6158 10.1677 7.3806 7.0138 2.5391 2.5915 4.6569 4.4684 7.2789 5.5385 10.4270 8.5655 6.7190 3.6877 3.1301 5.1154 4.8600 4.8590 7.2120 7.2116 7.6210 10.2075 9.7030 8.9870 4.8290 4.8288 6.2655 6.2696 5.0572 5.3934 3.6589 3.0723 2.3801 5.3240 5.3355 1.7399 2.4127 3.9077 3.9454 1.3935 1.3925 3.2610 3.2840 7.6658 6.7892 1.4126 1.4125 1.3481 1.3480 2.0498 2.0238 2.6062 2.6200 2.8953 2.9590 3.4149 1.2180 1.2592 1.9981 2.0018 2.8858 3.0793 1.4791 1.4811 1.4556 1.2981 2.9447 3.5022 1.7563 1.6030 5.8353 5.8157 1.1169 1.1232 2.5296 2.5077 2.6923 2.7269 7.6777 7.6787 7.8069 7.8007 12.0619 12.1011 11.9900 12.0753 11.7459 1.0580 1.0582 1.1025 1.1023 1.0864 1.0864 1.0906 1.0906 1.0956 1.0956 1.1004 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0003 0.0007 0.0006 0.0034 0.0045 0.0355 0.0539 0.0560 0.0563 0.1505 0.1608 0.1744 0.1661 0.0741 0.0766 0.1668 0.1605 0.3483 0.3109 0.6533 0.5402 0.5414 0.3569 0.3122 0.5380 0.5946 0.5947 1.1628 1.1628 1.2976 1.9107 2.0776 2.0184 1.2369 1.2371 1.6936 1.6948 1.4469 1.5454 1.0898 0.9499 0.8517 1.9378 1.9423 0.6516 0.9169 1.5555 1.5717 0.6760 0.6757 1.6451 1.6637 3.9781 3.6071 0.7921 0.7922 0.8053 0.8053 1.2444 1.2308 1.7630 1.7733 2.0306 2.0986 2.6710 0.9787 1.0166 1.6155 1.6189 2.4588 2.6371 1.4366 1.4387 1.4695 1.3180 2.9930 3.6274 1.9280 1.7604 6.8945 6.8715 1.3442 1.3533 3.1524 3.1252 3.3564 3.4002 11.7895 11.7920 12.0611 12.0519 18.9817 19.0480 19.9616 20.1077 36.4810 5.6365 5.6392 6.0944 6.0953 6.3125 6.3125 6.3909 6.3909 6.4678 6.4678 6.5365 6.5367</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.3198 0.0127 0.3086 0.0009 2.2281 0.3207 10.0332 0.0580 0.0001 1.6354 5.1448 0.1625 0.2237 4.1342 5.0249 2.9877 4.3360 0.8406 3.2740 20.7963 14.3347 0.0084 5.7110 0.5918 4.5433 0.0496 0.0262 8.9025 6.9985 9.7624 1.3784 17.4560 46.6746 0.0038 0.0006 0.7416 0.5337 2.0191 21.6418 13.8780 124.7276 11.2158 0.0104 0.0112 53.9297 0.0886 0.9469 0.8527 0.0832 0.0063 61.2961 47.3890 9.8865 4.2944 4.0170 0.3438 0.0010 0.0037 1.0679 1.1384 25.4811 16.8878 32.1055 27.0888 20.1995 5.3049 3.1141 5.7407 3.7815 10.2714 9.2899 0.0598 0.0145 148.7454 11.8599 455.6284 165.1042 65.4033 80.9448 5.7140 2.7727 54.9369 61.4439 13.6356 7.6917 1.1662 2.8509 1.6621 0.8359 68.6108 51.0670 452.8296 345.6182 41.6636 54.0088 0.1283 11.3614 9.5552 0.0450 0.1046 1.7408 1.6305 5.5682 4.7452 6.1682 5.1109 24.3823 17.4104</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">-0.000008741 -0.000012799 0.000005585</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">-0.000008003 -0.000000070 0.000009619</array>
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                        id="a2"
                        x3="-2.252595"
                        y3="0.787039"
                        z3="-1.897943"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.812213"
                        y3="-2.330393"
                        z3="-1.276698"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.250909"
                        y3="0.779034"
                        z3="1.898479"/>
                  <atom elementType="N"
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                        x3="-2.804533"
                        y3="-1.002099"
                        z3="-0.428633"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.803857"
                        y3="-1.005288"
                        z3="0.423692"/>
                  <atom elementType="C"
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                        x3="-4.408511"
                        y3="0.058832"
                        z3="0.880856"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.939413"
                        y3="0.997197"
                        z3="-0.071521"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.408941"
                        y3="0.059842"
                        z3="-0.881031"/>
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                        id="a10"
                        x3="3.939204"
                        y3="0.995069"
                        z3="0.074112"/>
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                        id="a11"
                        x3="-3.691409"
                        y3="-1.239424"
                        z3="0.664854"/>
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                        id="a12"
                        x3="-2.906413"
                        y3="0.331445"
                        z3="-0.929129"/>
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                        id="a13"
                        x3="3.691387"
                        y3="-1.23899"
                        z3="-0.670049"/>
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                        id="a14"
                        x3="2.90565"
                        y3="0.326501"
                        z3="0.928857"/>
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                        id="a15"
                        x3="-1.863039"
                        y3="-2.005544"
                        z3="-0.95528"/>
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                        id="a16"
                        x3="1.861844"
                        y3="-2.010403"
                        z3="0.946214"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.390942"
                        y3="0.4004"
                        z3="1.821955"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.437084"
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                        z3="-0.114203"/>
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                        z3="-1.820171"/>
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                        id="a20"
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                        z3="0.121531"/>
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                        id="a21"
                        x3="-5.899344"
                        y3="1.725193"
                        z3="1.788831"/>
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                        id="a22"
                        x3="-5.429696"
                        y3="2.664311"
                        z3="0.83557"/>
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                        id="a23"
                        x3="5.90067"
                        y3="1.729087"
                        z3="-1.78223"/>
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                        id="a24"
                        x3="5.430326"
                        y3="2.665084"
                        z3="-0.826246"/>
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                        id="a25"
                        x3="-0.553274"
                        y3="-1.998437"
                        z3="-0.276096"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.55209"
                        y3="-1.999841"
                        z3="0.267051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.338344"
                        y3="-2.99756"
                        z3="-0.844536"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.726786"
                        y3="-1.796621"
                        z3="-2.03234"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.33669"
                        y3="-3.00217"
                        z3="0.831329"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.725668"
                        y3="-1.805926"
                        z3="2.024134"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.745722"
                        y3="-0.333173"
                        z3="2.552585"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.06713"
                        y3="3.023659"
                        z3="-0.854849"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.747469"
                        y3="-0.32669"
                        z3="-2.552986"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.066445"
                        y3="3.018888"
                        z3="0.864288"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.665453"
                        y3="2.029645"
                        z3="2.509868"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.840347"
                        y3="3.679629"
                        z3="0.835068"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.667378"
                        y3="2.035862"
                        z3="-2.501645"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.841072"
                        y3="3.680355"
                        z3="-0.822027"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.22499999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,1,2,3,4/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)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:38O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s5;s6;s7;s8;s9;s10;s17;s18s21;s19;s20s23;s15;s16s25;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
