<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291432</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.00713"
                        y3="-2.74093"
                        z3="0.83522"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.51907"
                        y3="-2.91945"
                        z3="-0.4839"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.36267"
                        y3="-2.97923"
                        z3="-0.5279"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.9122"
                        y3="2.99208"
                        z3="0.54581"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.95755"
                        y3="1.11789"
                        z3="0.25937"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.05183"
                        y3="-0.8486"
                        z3="-0.21732"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.2086"
                        y3="-0.10097"
                        z3="-0.13977"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.4355"
                        y3="-2.37562"
                        z3="-0.41145"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.94312"
                        y3="1.78908"
                        z3="0.34641"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.16224"
                        y3="-0.19735"
                        z3="-0.08123"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.38558"
                        y3="-0.94108"
                        z3="-0.17427"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.37963"
                        y3="-0.6670"
                        z3="-0.23952"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.55438"
                        y3="0.23635"
                        z3="-0.1376"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.23843"
                        y3="1.21311"
                        z3="0.16033"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6226"
                        y3="-0.27223"
                        z3="-0.03148"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.65558"
                        y3="1.09453"
                        z3="0.19904"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.44693"
                        y3="1.84426"
                        z3="0.29706"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.6850"
                        y3="-2.14714"
                        z3="-0.42262"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.62951"
                        y3="-0.13348"
                        z3="0.68817"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.59689"
                        y3="1.44143"
                        z3="-0.85505"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.74207"
                        y3="0.70286"
                        z3="0.79017"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.71781"
                        y3="2.27004"
                        z3="-0.74939"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.78857"
                        y3="1.90317"
                        z3="0.07134"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.30267"
                        y3="1.78127"
                        z3="0.23665"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.56262"
                        y3="-0.85049"
                        z3="-0.10559"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.06663"
                        y3="-1.88301"
                        z3="-0.40318"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.51197"
                        y3="2.92561"
                        z3="0.48269"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.61511"
                        y3="-2.29694"
                        z3="-1.01508"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.86634"
                        y3="-2.70676"
                        z3="-0.91194"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.58873"
                        y3="-1.07386"
                        z3="1.24707"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.75891"
                        y3="1.7320"
                        z3="-1.48852"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.57593"
                        y3="0.41957"
                        z3="1.43186"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.75406"
                        y3="3.20517"
                        z3="-1.30709"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.65994"
                        y3="2.55214"
                        z3="0.15262"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.21695"
                        y3="-2.7723"
                        z3="1.41901"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <formula concise="C14H12N4O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.1735999999998</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/C14H12N4O5/c19-9-13(10-4-2-1-3-5-10)16-15-12-7-6-11(17(20)21)8-14(12)18(22)23/h1-8,15,19H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,19,20,17,14,15,18,13,16,10,12,11,6,7,9,8,1,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:35OO1O1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s7;s12;s10;s11;s9s15;s14s16;s1s12;s13;s13;s19;s20;s21s22;s14;s15;s6;s17;s18;s18;s19;s20;s21;s22;s23;s1;/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-26871.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=000291432.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291432</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 14 14 14 14 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="35">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="35">0 0 0 0 0 2 2 2 2 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="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">18 35 8 8 9 9 7 10 26 12 11 16 11 14 15 13 18 19 20 17 24 16 25 17 27 28 29 21 30 22 31 23 32 23 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4278 0.9829 1.2145 1.2365 1.2198 1.2195 1.3795 1.3844 1.0511 1.3045 1.4549 1.4703 1.4347 1.433 1.4135 1.4854 1.5224 1.4052 1.4031 1.3702 1.0974 1.3865 1.1061 1.4257 1.0991 1.1129 1.1058 1.3956 1.0947 1.3979 1.0899 1.3999 1.0897 1.3981 1.0894 1.0895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">18 7 7 10 6 2 2 3 4 4 5 6 6 11 8 8 10 7 7 13 12 12 19 10 10 17 11 11 16 9 9 15 14 14 16 1 1 1 12 12 28 13 13 21 13 13 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 6 6 6 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">35 10 26 26 12 3 11 11 5 16 16 11 14 14 10 15 15 13 18 18 19 20 20 17 24 24 16 25 25 15 17 17 16 27 27 12 28 29 28 29 29 21 30 30 22 31 31 23 32 32 23 33 33 22 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">110.8015 118.3514 122.1062 119.5174 120.8834 123.3589 118.8056 117.8355 125.1391 117.3904 117.4704 119.8366 121.7497 118.4127 123.4335 116.9374 119.629 116.1567 127.6723 116.1608 119.0356 120.7427 120.2216 121.1364 118.4224 120.441 120.2701 119.314 120.4159 120.2091 119.149 120.6419 119.9095 121.4812 118.6093 110.0996 102.9708 110.2673 111.2564 113.3755 108.3631 119.681 119.8424 120.4767 119.6515 120.19 120.1581 120.1853 119.8215 119.9932 120.1941 119.7873 120.0184 120.0658 119.9336 120.0006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">35 35 35 10 26 7 7 26 26 6 6 2 2 3 3 4 4 5 5 6 6 14 14 6 6 11 11 8 8 10 10 7 7 18 18 7 7 7 13 13 13 12 12 20 20 12 12 19 19 10 10 24 24 11 11 25 25 9 9 15 15 13 13 30 30 13 13 31 31 19 19 32 32 20 20 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">18 18 18 7 7 10 10 10 10 12 12 11 11 11 11 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">12 28 29 12 12 11 14 11 14 13 18 10 15 10 15 15 17 15 17 8 15 8 15 17 24 17 24 16 25 16 25 19 20 19 20 1 28 29 1 28 29 21 30 21 30 22 31 22 31 16 27 16 27 9 17 9 17 14 27 14 27 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-68.3628 172.9224 57.4753 -178.8817 2.9463 -179.1745 1.1888 -0.9538 179.4095 179.8403 1.0582 179.5148 -0.5175 -0.5513 179.4164 179.8922 -0.1412 -0.0868 179.8799 0.1168 -179.8501 179.7655 -0.2014 179.7986 -0.0494 0.157 -179.691 -179.8822 0.1181 0.0868 -179.913 -133.696 46.4299 45.23 -134.6441 98.1686 -148.3274 -25.8884 -80.6134 32.8906 155.3296 -179.7717 0.2775 0.1031 -179.8478 179.5613 -0.6691 -0.3113 179.4584 0.0041 -179.9834 179.8491 -0.1385 -179.956 0.0778 0.0438 -179.9224 179.9086 -0.1035 -0.1249 179.863 0.1348 -179.8402 -179.9146 0.1103 0.2827 -179.871 -179.487 0.3593 -0.1638 179.89 179.8112 -0.135 -0.0465 179.8996 -179.8925 0.0537</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13203 NPrTT= 69154 LenC2= 10705 LenP2D= 33977.</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= 254 RedAO= T EigKep= 3.10D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 179</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="99">0.00142 0.00761 0.00813 0.00943 0.01067 0.01107 0.01536 0.01574 0.01624 0.01727 0.01756 0.01783 0.01847 0.01931 0.02037 0.02058 0.02075 0.02087 0.02093 0.02100 0.02109 0.02113 0.02120 0.02122 0.02162 0.02226 0.03011 0.04847 0.05913 0.07353 0.09071 0.09821 0.12012 0.14596 0.15356 0.15947 0.15995 0.15999 0.16000 0.16001 0.16004 0.16041 0.16175 0.16867 0.21003 0.21987 0.22009 0.22140 0.22389 0.22672 0.22819 0.24124 0.24522 0.24930 0.24997 0.25001 0.25003 0.25045 0.25209 0.25441 0.27913 0.29834 0.30763 0.32409 0.33027 0.33058 0.33787 0.33995 0.34278 0.34829 0.34861 0.34873 0.34917 0.35397 0.36250 0.36969 0.39214 0.39534 0.40574 0.41214 0.41564 0.41991 0.42972 0.43635 0.45353 0.45665 0.45759 0.46740 0.46774 0.48296 0.49648 0.50831 0.52073 0.63596 0.72934 0.89592 0.95498 0.96388 1.00238</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.42306502D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00196057 0.00000398 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000379 0.00000077 0.00000077</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">2.78920 1.87201 2.42897 2.49450 2.44551 2.44159 2.61378 2.60674 1.96925 2.51579 2.76185 2.78813 2.73215 2.70847 2.66858 2.80432 2.89539 2.69231 2.69485 2.63051 2.06186 2.64301 2.06537 2.69101 2.06565 2.08034 2.09257 2.66614 2.06767 2.65914 2.06719 2.67148 2.06993 2.67761 2.07024 2.07033 1.91574 2.09031 2.19663 1.99623 2.07665 2.12785 2.08842 2.06692 2.16858 2.05145 2.06316 2.11717 2.11222 2.05380 2.13270 2.03714 2.11335 2.03242 2.18251 2.06824 2.10543 2.10537 2.07234 2.11539 2.04782 2.11997 2.07684 2.09504 2.11131 2.07888 2.08366 2.12064 2.08635 2.12067 2.07617 1.96554 1.81630 1.92859 1.90489 1.97082 1.86848 2.10096 2.09213 2.08937 2.10530 2.07256 2.10524 2.10171 2.08696 2.09448 2.09849 2.09084 2.09382 2.08755 2.09824 2.09739 -1.11563 3.10679 1.10640 -3.13184 0.01532 -3.13251 0.01013 0.00413 -3.13642 -3.12318 0.01335 3.13135 -0.00976 -0.01235 3.12973 3.14112 -0.00170 -0.00106 3.13930 -0.00250 3.13859 3.13808 -0.00402 -3.13970 0.00583 0.00289 -3.13476 -3.13987 0.00146 0.00219 -3.13965 -2.89461 0.25669 0.25169 -2.88019 1.89600 -2.37929 -0.30345 -1.25075 0.75715 2.83299 -3.12658 0.05602 0.00549 -3.09509 3.12671 -0.00131 -0.00535 -3.13337 0.00000 -3.14078 3.13749 -0.00329 3.14118 0.00085 -0.00015 -3.14048 3.14089 -0.00149 -0.00196 3.13884 -0.00167 -3.13393 3.09897 -0.03329 0.00139 -3.13211 3.12915 -0.00435 -0.00238 3.13813 3.12984 -0.01283 0.00252 -3.13799 3.13601 -0.00450</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00003 -0.00002 0.00004 -0.00030 -0.00003 -0.00002 0.00013 -0.00010 0.00005 0.00004 -0.00004 -0.00026 0.00020 0.00000 0.00014 -0.00006 -0.00006 0.00005 -0.00005 -0.00013 0.00002 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00006 -0.00001 -0.00005 -0.00002 -0.00007 -0.00002 -0.00005 -0.00003 -0.00003 0.00017 0.00000 -0.00006 0.00007 0.00019 -0.00008 -0.00018 0.00026 0.00000 0.00001 -0.00001 0.00016 -0.00016 0.00000 0.00035 -0.00024 -0.00012 -0.00012 -0.00006 0.00018 0.00003 0.00002 -0.00004 0.00004 0.00001 -0.00006 0.00007 0.00000 -0.00007 0.00004 0.00002 -0.00006 0.00007 -0.00003 -0.00003 -0.00002 -0.00005 0.00002 0.00011 -0.00003 -0.00002 0.00003 0.00007 -0.00010 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00011 0.00002 0.00006 -0.00003 0.00006 0.00000 -0.00001 -0.00008 -0.00008 0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00006 -0.00002 -0.00003 0.00003 0.00002 -0.00005 -0.00003 -0.00005 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00004 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="169">0.00002 0.00000 -0.00011 -0.00006 -0.00010 -0.00011 0.00001 -0.00009 0.00018 0.00008 -0.00030 -0.00028 0.00006 -0.00003 0.00017 0.00003 -0.00006 0.00002 0.00001 -0.00011 0.00006 0.00000 0.00003 0.00007 0.00000 0.00013 -0.00007 -0.00004 -0.00005 -0.00008 -0.00007 -0.00011 -0.00005 -0.00006 -0.00005 -0.00004 0.00059 -0.00008 -0.00008 0.00016 0.00051 0.00006 -0.00005 -0.00001 0.00002 -0.00001 -0.00003 -0.00007 0.00003 0.00004 0.00004 0.00007 -0.00011 -0.00001 -0.00004 0.00004 0.00000 0.00012 -0.00013 0.00000 0.00008 -0.00007 0.00009 0.00002 -0.00012 0.00011 0.00002 -0.00013 0.00011 -0.00002 -0.00009 -0.00006 0.00005 -0.00018 0.00010 0.00010 -0.00002 0.00007 0.00007 -0.00015 0.00004 -0.00004 0.00000 0.00000 0.00005 -0.00005 0.00004 0.00001 -0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00014 -0.00007 0.00011 0.00066 -0.00013 -0.00031 -0.00062 -0.00080 0.00000 0.00016 -0.00100 -0.00124 -0.00063 -0.00087 -0.00063 -0.00070 0.00068 0.00061 -0.00073 -0.00048 -0.00055 -0.00030 0.00038 0.00030 0.00020 0.00012 0.00044 0.00026 0.00021 0.00002 -0.00013 -0.00050 -0.00028 -0.00064 -0.00094 -0.00085 -0.00074 -0.00078 -0.00069 -0.00058 -0.00022 0.00014 0.00014 0.00050 0.00028 0.00031 -0.00008 -0.00005 -0.00001 -0.00007 0.00008 0.00002 -0.00008 -0.00001 0.00011 0.00018 -0.00002 0.00004 -0.00009 -0.00003 -0.00008 -0.00005 -0.00043 -0.00040 -0.00003 0.00004 -0.00007 0.00000 -0.00004 -0.00004 -0.00007 -0.00007 0.00009 0.00009 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">-0.00007 -0.00003 0.00013 -0.00027 0.00004 0.00008 0.00007 0.00001 -0.00011 -0.00010 0.00028 -0.00017 0.00006 0.00002 0.00010 -0.00007 -0.00007 0.00009 -0.00006 -0.00005 -0.00002 0.00006 -0.00001 -0.00004 0.00001 -0.00009 0.00000 -0.00006 -0.00001 -0.00004 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00017 0.00025 -0.00043 0.00018 0.00007 -0.00003 -0.00031 0.00035 -0.00002 0.00003 -0.00001 0.00012 -0.00009 -0.00003 0.00038 -0.00037 -0.00002 -0.00036 -0.00032 0.00068 0.00024 -0.00015 -0.00007 0.00002 0.00011 -0.00013 0.00000 0.00010 -0.00011 0.00000 0.00004 -0.00004 0.00006 -0.00009 0.00003 0.00021 -0.00036 -0.00013 0.00061 -0.00033 0.00001 0.00006 0.00033 -0.00038 0.00002 -0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00763 0.00701 0.00725 -0.00071 0.00108 0.00073 0.00091 -0.00087 -0.00069 -0.00021 -0.00015 0.00059 0.00040 0.00039 0.00020 0.00031 0.00030 -0.00018 -0.00019 -0.00007 0.00013 -0.00024 -0.00005 -0.00003 -0.00021 0.00014 -0.00004 0.00011 0.00015 -0.00008 -0.00004 -0.00032 -0.00142 -0.00038 -0.00148 -0.00023 -0.00017 0.00004 -0.00017 -0.00011 0.00011 -0.00060 -0.00059 0.00048 0.00049 0.00042 0.00055 -0.00066 -0.00053 -0.00011 -0.00020 0.00008 -0.00001 0.00011 0.00011 0.00007 0.00007 -0.00001 0.00007 -0.00002 0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00036 0.00001 0.00023 -0.00012 -0.00031 0.00005 -0.00029 0.00007 0.00013 -0.00022 0.00048 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">-0.00005 -0.00003 0.00002 -0.00033 -0.00006 -0.00003 0.00008 -0.00008 0.00007 -0.00001 -0.00003 -0.00045 0.00011 -0.00001 0.00027 -0.00004 -0.00012 0.00011 -0.00005 -0.00016 0.00004 0.00006 0.00002 0.00003 0.00001 0.00004 -0.00007 -0.00010 -0.00006 -0.00012 -0.00005 -0.00015 -0.00005 -0.00008 -0.00006 -0.00007 0.00075 0.00017 -0.00051 0.00033 0.00059 0.00003 -0.00037 0.00034 0.00001 0.00002 -0.00003 0.00005 -0.00006 0.00001 0.00042 -0.00030 -0.00013 -0.00036 -0.00036 0.00072 0.00024 -0.00003 -0.00020 0.00002 0.00018 -0.00020 0.00010 0.00012 -0.00022 0.00011 0.00007 -0.00017 0.00017 -0.00011 -0.00006 0.00016 -0.00031 -0.00031 0.00072 -0.00023 -0.00001 0.00013 0.00039 -0.00054 0.00007 -0.00007 0.00000 -0.00003 0.00010 -0.00007 0.00006 -0.00001 -0.00005 -0.00003 -0.00004 0.00006 0.00761 0.00686 0.00718 -0.00061 0.00174 0.00061 0.00060 -0.00149 -0.00149 -0.00021 0.00001 -0.00041 -0.00084 -0.00024 -0.00067 -0.00032 -0.00040 0.00050 0.00042 -0.00080 -0.00035 -0.00080 -0.00035 0.00035 0.00008 0.00034 0.00008 0.00055 0.00040 0.00013 -0.00002 -0.00044 -0.00192 -0.00065 -0.00212 -0.00118 -0.00102 -0.00070 -0.00095 -0.00080 -0.00047 -0.00082 -0.00045 0.00063 0.00099 0.00070 0.00086 -0.00075 -0.00058 -0.00012 -0.00027 0.00015 0.00001 0.00002 0.00010 0.00018 0.00026 -0.00003 0.00011 -0.00011 0.00003 -0.00009 -0.00007 -0.00043 -0.00041 0.00033 0.00005 0.00016 -0.00012 -0.00035 0.00001 -0.00036 0.00000 0.00023 -0.00013 0.00050 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">2.78915 1.87197 2.42899 2.49417 2.44546 2.44156 2.61386 2.60667 1.96932 2.51577 2.76182 2.78769 2.73226 2.70846 2.66885 2.80428 2.89526 2.69242 2.69479 2.63035 2.06190 2.64307 2.06539 2.69104 2.06566 2.08038 2.09250 2.66604 2.06761 2.65902 2.06714 2.67133 2.06988 2.67753 2.07018 2.07026 1.91649 2.09048 2.19611 1.99656 2.07724 2.12787 2.08805 2.06726 2.16858 2.05147 2.06313 2.11721 2.11216 2.05381 2.13312 2.03684 2.11322 2.03206 2.18215 2.06896 2.10567 2.10534 2.07214 2.11541 2.04801 2.11977 2.07694 2.09516 2.11109 2.07899 2.08373 2.12047 2.08652 2.12056 2.07611 1.96569 1.81599 1.92828 1.90561 1.97059 1.86847 2.10109 2.09252 2.08883 2.10537 2.07249 2.10524 2.10167 2.08707 2.09441 2.09855 2.09084 2.09377 2.08752 2.09821 2.09746 -1.10802 3.11365 1.11358 -3.13245 0.01706 -3.13190 0.01073 0.00264 -3.13791 -3.12340 0.01336 3.13094 -0.01060 -0.01259 3.12906 3.14080 -0.00210 -0.00056 3.13972 -0.00330 3.13823 3.13728 -0.00437 -3.13936 0.00591 0.00324 -3.13468 -3.13932 0.00187 0.00233 -3.13967 -2.89506 0.25477 0.25104 -2.88232 1.89482 -2.38032 -0.30414 -1.25170 0.75635 2.83252 -3.12740 0.05557 0.00611 -3.09410 3.12741 -0.00044 -0.00610 -3.13396 -0.00012 -3.14105 3.13764 -0.00328 3.14121 0.00096 0.00002 -3.14023 3.14086 -0.00138 -0.00208 3.13887 -0.00176 -3.13400 3.09854 -0.03370 0.00171 -3.13207 3.12931 -0.00447 -0.00272 3.13815 3.12948 -0.01284 0.00274 -3.13812 3.13651 -0.00436</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">0.000352 0.000073 0.008001 0.001961</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">-1.789588e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">18 35 8 8 9 9 7 10 26 12 11 16 11 14 15 13 18 19 20 17 24 16 25 17 27 28 29 21 30 22 31 23 32 23 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.476 0.9906 1.2854 1.32 1.2941 1.292 1.3832 1.3794 1.0421 1.3313 1.4615 1.4754 1.4458 1.4333 1.4122 1.484 1.5322 1.4247 1.4261 1.392 1.0911 1.3986 1.0929 1.424 1.0931 1.1009 1.1073 1.4109 1.0942 1.4072 1.0939 1.4137 1.0954 1.4169 1.0955 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">18 7 7 10 6 2 2 3 4 4 5 6 6 11 8 8 10 7 7 13 12 12 19 10 10 17 11 11 16 9 9 15 14 14 16 1 1 1 12 12 28 13 13 21 13 13 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 6 6 6 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">35 10 26 26 12 3 11 11 5 16 16 11 14 14 10 15 15 13 18 18 19 20 20 17 24 24 16 25 25 15 17 17 16 27 27 12 28 29 28 29 29 21 30 30 22 31 31 23 32 32 23 33 33 22 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">109.7639 119.7662 125.8575 114.3756 118.9834 121.9166 119.6574 118.4259 124.2503 117.5395 118.2102 121.3046 121.0215 117.6739 122.1945 116.7195 121.0861 116.4494 125.0489 118.5012 120.6323 120.6289 118.7365 121.2029 117.3316 121.4651 118.9939 120.0369 120.9692 119.1112 119.3849 121.5039 119.5389 121.5054 118.9557 112.6169 104.0665 110.5001 109.1423 112.9194 107.0562 120.3763 119.8702 119.712 120.6249 118.749 120.6214 120.4189 119.574 120.0049 120.2347 119.7965 119.9672 119.6078 120.2205 120.1717</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">35 35 35 10 26 7 7 26 26 6 6 2 2 3 3 4 4 5 5 6 6 14 14 6 6 11 11 8 8 10 10 7 7 18 18 7 7 7 13 13 13 12 12 20 20 12 12 19 19 10 10 24 24 11 11 25 25 9 9 15 15 13 13 30 30 13 13 31 31 19 19 32 32 20 20 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">18 18 18 7 7 10 10 10 10 12 12 11 11 11 11 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">12 28 29 12 12 11 14 11 14 13 18 10 15 10 15 15 17 15 17 8 15 8 15 17 24 17 24 16 25 16 25 19 20 19 20 1 28 29 1 28 29 21 30 21 30 22 31 22 31 16 27 16 27 9 17 9 17 14 27 14 27 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-63.9208 178.0059 63.392 -179.4413 0.8778 -179.4795 0.5802 0.2366 -179.7037 -178.9452 0.7649 179.4133 -0.5591 -0.7075 179.3201 179.9731 -0.0976 -0.0607 179.8686 -0.1435 179.8277 179.7987 -0.2301 -179.8918 0.3341 0.1659 -179.6083 -179.9016 0.0838 0.1257 -179.889 -165.8491 14.7071 14.4209 -165.0229 108.6326 -136.3234 -17.3862 -71.6627 43.3813 162.3185 -179.1399 3.2099 0.3143 -177.3359 179.1475 -0.0749 -0.3067 -179.5291 0.0 -179.9534 179.7647 -0.1887 179.9766 0.0488 -0.0086 -179.9364 179.9599 -0.0855 -0.1126 179.842 -0.0958 -179.561 177.5581 -1.9071 0.0795 -179.4569 179.2873 -0.2491 -0.1362 179.8019 179.3267 -0.7353 0.1443 -179.7937 179.68</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-3.007132"
                                 y3="-2.740932"
                                 z3="0.835216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.519067"
                                 y3="-2.919454"
                                 z3="-0.483895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.362668"
                                 y3="-2.979233"
                                 z3="-0.527902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.912201"
                                 y3="2.992078"
                                 z3="0.545814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.957548"
                                 y3="1.117888"
                                 z3="0.259366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.051832"
                                 y3="-0.848602"
                                 z3="-0.217319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.208595"
                                 y3="-0.10097"
                                 z3="-0.139774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.435495"
                                 y3="-2.375624"
                                 z3="-0.411445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.943123"
                                 y3="1.789081"
                                 z3="0.346405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.162237"
                                 y3="-0.197345"
                                 z3="-0.081228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.385581"
                                 y3="-0.941075"
                                 z3="-0.17427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.379627"
                                 y3="-0.666997"
                                 z3="-0.239519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.554381"
                                 y3="0.236353"
                                 z3="-0.137602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.238431"
                                 y3="1.213112"
                                 z3="0.160325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.622599"
                                 y3="-0.272232"
                                 z3="-0.03148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.655579"
                                 y3="1.094533"
                                 z3="0.199044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.446931"
                                 y3="1.844256"
                                 z3="0.297061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.684999"
                                 y3="-2.147142"
                                 z3="-0.422618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.629512"
                                 y3="-0.133482"
                                 z3="0.688172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.596887"
                                 y3="1.441425"
                                 z3="-0.855046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.742073"
                                 y3="0.702856"
                                 z3="0.790166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.717812"
                                 y3="2.27004"
                                 z3="-0.74939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.78857"
                                 y3="1.903174"
                                 z3="0.071337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.302673"
                                 y3="1.781271"
                                 z3="0.236651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.562619"
                                 y3="-0.850486"
                                 z3="-0.105588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.066631"
                                 y3="-1.883011"
                                 z3="-0.403178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.511965"
                                 y3="2.925605"
                                 z3="0.482688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.615113"
                                 y3="-2.296944"
                                 z3="-1.015084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.866338"
                                 y3="-2.706763"
                                 z3="-0.911942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.588728"
                                 y3="-1.07386"
                                 z3="1.247069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.758914"
                                 y3="1.7320"
                                 z3="-1.488523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.575931"
                                 y3="0.419569"
                                 z3="1.43186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.754056"
                                 y3="3.205167"
                                 z3="-1.307092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.659936"
                                 y3="2.552144"
                                 z3="0.152616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.21695"
                                 y3="-2.7723"
                                 z3="1.419009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.1735999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4O5/c19-9-13(10-4-2-1-3-5-10)16-15-12-7-6-11(17(20)21)8-14(12)18(22)23/h1-8,15,19H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,19,20,17,14,15,18,13,16,10,12,11,6,7,9,8,1,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:35OO1O1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s7;s12;s10;s11;s9s15;s14s16;s1s12;s13;s13;s19;s20;s21s22;s14;s15;s6;s17;s18;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.660570 0.000000 4.583670 2.157676 0.000000 9.780950 6.160141 7.029126 0.000000 9.776890 4.774804 6.206377 2.165038 0.000000 3.663679 4.136522 2.576210 6.322564 6.340896 0.000000 3.339871 5.514804 3.878973 6.892106 7.280009 1.379517 0.000000 5.595516 1.214549 1.236472 5.988543 5.005944 2.925111 4.304329 0.000000 9.163324 4.988751 6.026681 1.219804 1.219481 5.676683 6.453859 4.920092 0.000000 4.969240 3.623074 2.824640 4.962644 4.984060 1.384420 2.373512 2.544627 4.292302 0.000000 5.774071 2.301009 2.307703 4.729907 4.145638 2.439546 3.691215 1.454879 3.777019 1.434699 0.000000 2.418682 6.318851 4.408443 8.196117 8.540678 2.334974 1.304474 5.112178 7.745857 3.576371 4.773529 0.000000 3.179636 7.753238 5.888098 8.929955 9.560935 3.667606 2.369916 6.540339 8.651751 4.736851 6.055644 1.485421 0.000000 5.840783 4.763866 4.250276 4.099989 4.721117 2.461312 2.793708 3.826083 3.753813 1.433019 2.463418 4.096954 4.900394 0.000000 7.127340 2.687598 3.561120 3.556974 2.732949 3.724001 4.835441 2.444964 2.477013 2.462004 1.413490 6.018790 7.195760 2.815545 0.000000 7.714093 4.073958 4.730905 2.302178 2.302878 4.206427 5.020380 3.728712 1.470334 2.822101 2.428159 6.302304 7.268654 2.420365 1.386462 0.000000 7.145653 4.944927 5.012209 2.730738 3.585173 3.709432 4.163844 4.278960 2.497289 2.441654 2.825595 5.467172 6.228164 1.370223 2.443288 1.425665 0.000000 1.427761 6.252252 4.133651 9.223171 9.263862 2.943114 2.539013 5.125601 8.618207 4.326601 5.217955 1.522369 2.553058 5.198503 6.591970 7.148276 6.541093 0.000000 3.074497 8.691071 6.744135 10.041597 10.669379 4.720854 3.519833 7.493376 9.769769 5.842980 7.113898 2.491432 1.405200 6.043566 8.284593 8.389875 7.358020 3.011613 0.000000 4.549385 8.354150 6.651799 8.761935 9.624646 4.268294 2.931644 7.152362 8.631113 5.092507 6.475314 2.511183 1.403115 4.946049 7.465645 7.336873 6.165822 3.727780 2.434783 0.000000 4.397909 10.025621 8.110020 10.900174 11.719007 5.983385 4.697164 8.820064 10.749429 7.017064 8.348138 3.773962 2.421647 7.027410 9.451084 9.424367 8.282858 4.351900 1.395584 2.802504 0.000000 5.526956 9.738969 8.035929 9.743513 10.784635 5.637410 4.278776 8.536170 9.734770 6.411662 7.816663 3.788570 2.421516 6.117312 8.748771 8.508526 7.253268 4.873459 2.802017 1.397941 2.423924 0.000000 5.466958 10.497530 8.679700 10.766492 11.773840 6.369125 5.003732 9.283126 10.735824 7.262863 8.658338 4.280573 2.795272 7.061363 9.659869 9.479565 8.238804 5.126520 2.423194 2.423814 1.399872 1.398108 0.000000 5.635904 5.741184 4.936652 4.775917 5.693699 2.692210 2.443043 4.716856 4.641754 2.180555 3.452322 3.662716 4.171775 1.097394 3.912886 3.422719 2.146033 4.979282 5.310047 4.063726 6.165088 5.139693 6.094705 0.000000 7.858755 2.347924 3.866471 3.913033 2.439982 4.615804 5.819781 2.635195 2.704884 3.462627 2.180004 6.945962 8.189501 3.921654 1.106123 2.167630 3.449623 7.369518 9.254157 8.508354 10.459537 9.812164 10.712659 5.019005 0.000000 3.303966 3.733358 1.805590 7.032485 6.762773 1.051078 2.132870 2.550171 6.256498 2.110744 2.636852 2.618287 4.089821 3.406861 4.042671 4.804507 4.549818 2.631728 5.007173 4.870192 6.349915 6.245092 6.877568 3.738011 4.752328 0.000000 7.917976 6.009430 6.099942 2.401986 3.897404 4.616027 4.836340 5.376649 2.687153 3.448563 3.924128 6.111959 6.664637 2.158342 3.424038 2.177414 1.099092 7.318523 7.771804 6.427316 8.553613 7.363250 8.373378 2.500201 4.337063 5.527812 0.000000 1.997593 7.180961 5.047888 10.155060 10.243102 3.928243 3.373396 6.081153 9.580848 5.301271 6.209161 2.187385 2.681652 6.104013 7.579671 8.114135 7.457858 1.112910 2.934392 3.741837 4.096546 4.705729 4.852341 5.792040 8.354324 3.624568 8.188982 0.000000 2.086897 5.406575 3.263159 8.974989 8.787099 2.688437 2.796252 4.343491 8.256198 4.019892 4.662685 2.208226 3.480090 5.114173 6.068821 6.795271 6.385746 1.105812 4.100887 4.495053 5.435439 5.738109 6.132068 5.115303 6.739990 2.043613 7.268982 1.799112 0.000000 2.334566 8.493456 6.496159 10.358150 10.816804 4.772693 3.780892 7.333823 9.993188 5.967097 7.118906 2.693624 2.168835 6.353506 8.348843 8.588881 7.675833 2.750268 1.094687 3.424806 2.166953 3.896688 3.418289 5.753131 9.253471 4.881332 8.185343 2.749763 3.839155 0.000000 5.046632 7.877712 6.332926 8.035691 8.911170 3.950159 2.753614 6.709289 7.917802 4.591108 5.944613 2.731127 2.166729 4.355079 6.845701 6.663330 5.504701 4.023600 3.423034 1.089920 3.892403 2.161732 3.411932 3.514537 7.885847 4.636234 5.752611 4.146036 4.564182 4.324874 0.000000 4.804277 10.804081 8.855161 11.805933 12.607557 6.847767 5.616875 9.613359 11.650853 7.908809 9.205417 4.645762 3.409772 7.956806 10.326179 10.327595 9.204865 5.016617 2.155802 3.892150 1.089652 3.410968 2.161491 7.113224 11.315657 7.144244 9.474756 4.704617 6.119447 2.492680 4.982041 0.000000 6.557234 10.326335 8.733170 9.844551 11.024926 6.303297 4.986328 9.145330 9.938543 6.934144 8.333608 4.665970 3.408927 6.483170 9.159030 8.800294 7.501973 5.806075 3.891422 2.157353 3.411192 1.089407 2.159970 5.475503 10.231929 6.977003 7.488426 5.626339 6.591356 4.986095 2.486711 4.310527 0.000000 6.467269 11.573920 9.768388 11.587170 12.699188 7.441032 6.069730 10.359919 11.629738 8.294623 9.702103 5.370073 3.884789 8.011072 10.664967 10.418092 9.135480 6.181772 3.409110 3.410476 2.160743 2.159871 1.089517 7.005657 11.729889 7.965625 9.185434 5.843640 7.194996 4.316901 4.310910 2.488252 2.487884 0.000000 0.982948 6.045212 4.080067 9.209523 9.126925 3.326548 3.253089 5.015292 8.557063 4.505553 5.203385 2.685047 3.641943 5.422864 6.515719 7.136337 6.657563 2.000371 3.649375 4.983074 4.989854 6.031704 6.035954 5.336804 7.209738 2.955516 7.463609 2.847039 2.358083 2.922258 5.388524 5.402676 7.042631 7.049367 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4554086 0.1173776 0.0958839</array>
                  </module>
               </module>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-277.7040 46.1803 8.0645 -67.9765 -6.3929 1.1960 10.2602 -8.8893 -3.3691 -11.2348</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11539.5856 -2794.2242 -320.1333 -681.1545 -257.6637 -144.1803 -131.2060 -35.0153 -76.6280 -2466.2657 -1795.7842 -454.5931 -85.4064 44.8832 12.7881</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="3.534039"
                                 y3="-3.013366"
                                 z3="-0.361894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-3.022375"
                                 z3="-0.325696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="5.030624"
                                 y3="3.060552"
                                 z3="0.190243">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="O"
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                                 y3="1.041268"
                                 z3="0.001608">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.053943"
                                 y3="-0.793351"
                                 z3="-0.136576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
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                                 z3="-0.073689">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                           <atom elementType="N"
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                                 x3="5.022345"
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                                 z3="0.073189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.172815"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.281492"
                                 y3="1.250544"
                                 z3="0.047795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.662481"
                                 y3="-0.291966"
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                           </atom>
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                                 y3="1.100092"
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                                 id="a20"
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                                 id="a21"
                                 x3="-6.017672"
                                 y3="0.49491"
                                 z3="0.220655">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.622605"
                                 y3="2.444068"
                                 z3="-0.269321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.898566"
                                 y3="1.884215"
                                 z3="-0.012057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.351393"
                                 y3="1.81759"
                                 z3="0.109868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.580047"
                                 y3="-0.882799"
                                 z3="-0.16673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.009178"
                                 y3="-1.830441"
                                 z3="-0.228111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.607076"
                                 y3="2.965898"
                                 z3="0.200194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.377839"
                                 y3="-2.381295"
                                 z3="-0.945724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.67646"
                                 y3="-2.699792"
                                 z3="-0.549364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.975981"
                                 y3="-1.401028"
                                 z3="0.416313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.494094"
                                 y3="2.046027"
                                 z3="-0.505675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.999363"
                                 y3="0.056946"
                                 z3="0.431094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.524203"
                                 y3="3.519137"
                                 z3="-0.455639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.787434"
                                 y3="2.524436"
                                 z3="0.005309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.422919"
                                 y3="-2.635664"
                                 z3="1.764068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.1735999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4O5/c19-9-13(10-4-2-1-3-5-10)16-15-12-7-6-11(17(20)21)8-14(12)18(22)23/h1-8,15,19H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,19,20,17,14,15,18,13,16,10,12,11,6,7,9,8,1,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:35OO1O1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s7;s12;s10;s11;s9s15;s14s16;s1s12;s13;s13;s19;s20;s21s22;s14;s15;s6;s17;s18;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.779628 0.000000 4.568095 2.277865 0.000000 10.026804 6.279897 7.177210 0.000000 9.987126 4.804460 6.319894 2.286075 0.000000 3.804761 4.225264 2.592590 6.388442 6.409316 0.000000 3.492471 5.607998 3.881663 6.969877 7.373655 1.383152 0.000000 5.677468 1.285355 1.320032 6.063433 5.032762 2.941787 4.324893 0.000000 9.342848 5.030100 6.109394 1.294110 1.292033 5.691446 6.489283 4.923476 0.000000 5.115650 3.701631 2.860905 5.037952 5.057364 1.379430 2.389643 2.545181 4.312018 0.000000 5.915502 2.376387 2.390651 4.791549 4.179533 2.462851 3.724397 1.461509 3.770511 1.445790 0.000000 2.503085 6.381059 4.353668 8.300904 8.641918 2.338796 1.331296 5.109383 7.798719 3.597171 4.801633 0.000000 3.213008 7.828498 5.836140 9.080456 9.710675 3.678677 2.394674 6.548722 8.752257 4.782923 6.105029 1.483982 0.000000 6.014053 4.839706 4.289284 4.165622 4.808921 2.448445 2.804919 3.825363 3.777076 1.433262 2.463608 4.136133 4.980767 0.000000 7.281983 2.736292 3.645769 3.633149 2.767864 3.750206 4.878105 2.446654 2.478075 2.488539 1.412153 6.061370 7.270480 2.841219 0.000000 7.885807 4.134831 4.809631 2.370062 2.376644 4.216055 5.048558 3.733889 1.475417 2.836627 2.421780 6.345780 7.353201 2.433117 1.398621 0.000000 7.341832 5.019066 5.081585 2.774063 3.662933 3.720227 4.196886 4.287763 2.503302 2.461529 2.827326 5.528103 6.335586 1.392005 2.462821 1.424020 0.000000 1.475979 6.180450 3.938542 9.246819 9.248747 2.881788 2.542182 5.005267 8.572313 4.260729 5.141852 1.532173 2.592236 5.167687 6.524796 7.096924 6.524553 0.000000 3.123843 8.844394 6.716371 10.472419 11.049615 4.855562 3.689637 7.589072 10.120944 6.061823 7.314300 2.527158 1.424709 6.360164 8.544283 8.706856 7.722958 2.961114 0.000000 4.593695 8.408301 6.634330 8.645607 9.588520 4.195612 2.820749 7.129021 8.512305 4.996022 6.417529 2.528273 1.426052 4.788982 7.397579 7.216260 6.020736 3.894136 2.452966 0.000000 4.448469 10.192280 8.098339 11.342323 12.117613 6.111735 4.846970 8.924951 11.114590 7.231915 8.551025 3.820595 2.460329 7.340208 9.717620 9.748343 8.651822 4.364109 1.410863 2.823975 0.000000 5.575662 9.814429 8.028002 9.683805 10.803132 5.600998 4.223371 8.535533 9.674417 6.365280 7.797315 3.820049 2.461338 6.031867 8.726669 8.445022 7.175787 5.040806 2.828124 1.407157 2.446529 0.000000 5.522893 10.634036 8.681456 10.994174 12.013818 6.429968 5.067590 9.349765 10.921822 7.368775 8.769357 4.331008 2.847099 7.208214 9.806042 9.640346 8.420853 5.236533 2.451278 2.448624 1.413686 1.416932 0.000000 5.799988 5.804303 4.943092 4.842170 5.787567 2.653684 2.428654 4.700827 4.671320 2.163502 3.442488 3.694284 4.256871 1.091090 3.932012 3.435373 2.171110 4.960677 5.653867 3.858422 6.505901 5.027616 6.251503 0.000000 7.990383 2.381500 3.955901 3.985030 2.448911 4.634951 5.851310 2.640917 2.701840 3.477398 2.175739 6.972382 8.244514 3.934164 1.092947 2.173445 3.456274 7.280598 9.479204 8.441973 10.693915 9.786081 10.838894 5.024950 0.000000 3.461652 3.737861 1.741298 7.035370 6.741382 1.042084 2.165102 2.486718 6.195398 2.043358 2.576669 2.658037 4.128869 3.351779 3.982783 4.741307 4.503929 2.599030 5.109548 4.896654 6.458378 6.289422 6.966365 3.681354 4.686447 0.000000 8.119434 6.076744 6.161176 2.425416 3.980454 4.618050 4.861940 5.379628 2.697330 3.460871 3.919879 6.175039 6.783802 2.173210 3.438337 2.174830 1.093096 7.313329 8.178721 6.253938 8.971760 7.263679 8.576773 2.532761 4.340475 5.480247 0.000000 2.044571 6.965231 4.719358 10.079998 10.107855 3.771548 3.312456 5.828459 9.425988 5.134763 6.013301 2.160018 2.752734 5.990551 7.391496 7.955249 7.352574 1.100871 2.781750 4.057267 4.074520 5.029025 5.041862 5.714200 8.135127 3.488020 8.107084 0.000000 2.132953 5.223292 2.959092 8.872066 8.634190 2.537218 2.747386 4.110075 8.078147 3.839785 4.464797 2.212515 3.523159 4.971040 5.873437 6.616214 6.247089 1.107341 4.048465 4.690398 5.444738 5.934433 6.255238 4.995349 6.526236 1.907565 7.142169 1.775735 0.000000 2.402277 8.696303 6.482508 10.958510 11.335614 4.990132 4.037255 7.488344 10.495281 6.294186 7.418010 2.746139 2.186261 6.806071 8.725096 9.047413 8.190510 2.586666 1.094164 3.447387 2.172092 3.921700 3.439111 6.231719 9.587814 5.026809 8.753257 2.317353 3.675073 0.000000 5.079797 7.871247 6.307765 7.624627 8.653244 3.762000 2.483536 6.617517 7.543683 4.310148 5.743820 2.726837 2.175057 3.897970 6.597595 6.297511 5.054672 4.224075 3.439653 1.093909 3.917795 2.178269 3.443874 2.920253 7.663967 4.612901 5.231286 4.536059 4.815936 4.346494 0.000000 4.851600 11.000373 8.843862 12.401622 13.128995 7.020265 5.813328 9.751787 12.148670 8.195696 9.474481 4.696851 3.449530 8.375210 10.681133 10.767707 9.699730 4.983243 2.171591 3.919300 1.095360 3.440626 2.178772 7.565492 11.632852 7.270451 10.039870 4.577781 6.074059 2.493989 5.013125 0.000000 6.607108 10.373893 8.730668 9.587606 10.904934 6.219532 4.875204 9.113344 9.719543 6.802303 8.241142 4.697310 3.451746 6.253483 9.037012 8.595117 7.254953 6.012046 3.923633 2.170793 3.440025 1.095523 2.181423 5.194853 10.116713 7.003942 7.182711 6.030707 6.840578 5.017213 2.508764 4.347353 0.000000 6.526307 11.718998 9.776565 11.831657 12.958229 7.507846 6.138173 10.434313 11.833933 8.409153 9.822156 5.426549 3.942662 8.168976 10.823379 10.593422 9.331679 6.301100 3.443762 3.440885 2.181257 2.183659 1.095569 7.174498 11.868381 8.060037 9.406896 6.049462 7.329548 4.342759 4.350028 2.512909 2.514779 0.000000 0.990623 6.336224 4.249075 9.512050 9.435125 3.552269 3.408373 5.259881 8.815698 4.737032 5.468438 2.733321 3.586885 5.636565 6.784345 7.389841 6.900656 2.036830 3.711876 4.847066 5.010476 5.897200 5.971938 5.501332 7.472754 3.231610 7.689216 2.884363 2.431724 3.139888 5.203367 5.474560 6.871977 6.983470 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4586416 0.1146569 0.0928075</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= 241 242 242 242 242 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13203 NPrTT= 69154 LenC2= 10649 LenP2D= 33767.</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= 254 RedAO= T EigKep= 3.26D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35.</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">-1133.62623222901</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.11317779823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.513054430784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.80915649287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.695978694638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.07735403561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268197542747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.08825976417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010905728555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.16414874998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075888985808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.18781411670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023665366725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19138580974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003571693042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19174611162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000360301877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19194691983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200808208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19197619643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029276599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19197457517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001621260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19197717970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002604532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19197583309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001346612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19197958920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003756110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19198041201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000822810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19198044780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19198044807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19198044815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19198044824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</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">-1134.19198045</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.130608622966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.236943764257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.178812380575e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215216 IEndB=      215216 NGot=   402653184 MDV=   402519379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519379 LenY=   402454422</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.46747610e+00 2.20400211e-01 -1.28099251e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 8 8 7 7 7 7 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">-0.009505888 -0.016613401 0.026573424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.089330642 -0.043921066 -0.005844449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082113987 -0.047181670 -0.008901375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004262690 0.097457575 0.016126491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.081641051 -0.055081590 -0.007176494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009517669 -0.007791542 -0.003309772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012383057 0.015282833 0.002247702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006255285 0.070360417 0.011449102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061141383 -0.036238713 -0.007526714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004883012 -0.012617805 -0.002012032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007048132 0.023518942 0.004129328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015954874 -0.001757622 -0.007605855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011898537 -0.008589672 0.000070599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022325866 -0.005292887 -0.001569118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011400801 -0.015040157 -0.002279226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018410517 0.002747471 0.000012955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019990400 0.012140839 0.002457284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000746960 0.001614008 -0.017938860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004121664 -0.010653601 0.004708551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005680629 0.005905489 -0.003477191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008503366 -0.001917079 0.005596450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001486549 0.008853711 -0.005862757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009948674 0.006514902 0.001767619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001909392 -0.004740858 -0.000732224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006719726 0.004236814 0.000525912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009564485 0.012974964 0.002165133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000384018 -0.003692930 -0.000614000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009038197 0.005235540 -0.000510743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002431740 0.000279728 -0.005373301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000533157 0.000163892 -0.000429214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003204269 -0.000532196 -0.001750031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002941183 -0.000880036 0.002549652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000383606 0.003511878 -0.002371923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003384448 0.002580029 0.000158281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003963777 -0.000836206 0.004746795</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.097457575</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022895912</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">-1134.22802593801</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22817399289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148054884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22817185718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002135713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22817440731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002550130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22815425823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020149078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22809872624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055531994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22815931855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060592311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22815836391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000954634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816026229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001898378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816052331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816053249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816053314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816053323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816053322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1134.22816053</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.129206231816e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.193573229907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.158079090672e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215216 IEndB=      215216 NGot=   402653184 MDV=   402519379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519379 LenY=   402454422</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="254">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-18.822464 -18.822096 -18.806559 -18.806256 -18.795482 -14.233499 -14.218467 -14.102461 -14.074268 -10.018602 -10.007442 -9.992788 -9.986271 -9.985945 -9.968009 -9.963064 -9.953975 -9.943113 -9.928450 -9.926469 -9.926048 -9.926036 -9.925620 -1.128317 -1.115569 -0.986357 -0.970246 -0.960428 -0.959209 -0.864119 -0.826814 -0.795651 -0.780898 -0.746544 -0.715720 -0.695756 -0.681127 -0.677862 -0.654985 -0.621737 -0.585283 -0.572571 -0.565540 -0.546641 -0.529601 -0.508730 -0.500247 -0.493719 -0.491369 -0.487268 -0.481678 -0.476095 -0.462493 -0.453927 -0.438245 -0.434715 -0.433197 -0.428123 -0.416364 -0.412742 -0.408822 -0.394123 -0.387277 -0.370097 -0.368578 -0.349071 -0.331456 -0.326182 -0.319536 -0.306687 -0.293567 -0.291386 -0.286638 -0.276586 -0.273132 -0.265502 -0.263520 -0.257487 -0.247939 -0.245279 -0.241946 -0.219881 -0.160748 -0.146251 -0.108864 -0.073718 -0.056858 -0.051062 -0.036229 0.020632 0.025152 0.041782 0.059166 0.064720 0.074333 0.081618 0.090520 0.096738 0.109994 0.112155 0.115363 0.122018 0.124055 0.128854 0.130299 0.135558 0.141543 0.155579 0.159703 0.164574 0.174499 0.187864 0.189200 0.194291 0.204392 0.214053 0.223239 0.227048 0.232465 0.250239 0.255539 0.256155 0.263931 0.268412 0.275674 0.283211 0.288367 0.293626 0.298029 0.301416 0.306929 0.310400 0.317690 0.325356 0.334927 0.338321 0.339552 0.347970 0.351187 0.356975 0.360919 0.363745 0.364632 0.372744 0.374844 0.376482 0.388791 0.393759 0.399597 0.407737 0.411689 0.423612 0.426547 0.439019 0.452166 0.460245 0.472613 0.478520 0.484371 0.488270 0.517714 0.521147 0.530144 0.540533 0.545666 0.566052 0.568273 0.573071 0.585792 0.588366 0.595523 0.597004 0.603862 0.610761 0.632008 0.643825 0.650680 0.652367 0.656342 0.662776 0.673585 0.678247 0.690313 0.704907 0.715196 0.732970 0.771504 0.780936 0.795171 0.806412 0.819541 0.825511 0.858120 0.865412 0.884843 0.894869 0.912406 0.925120 0.929576 0.943380 0.959339 0.969734 0.983832 0.998600 1.026183 1.032999 1.053923 1.063842 1.080656 1.098077 1.107219 1.115996 1.157702 1.174937 1.218507 1.225427 1.243405 1.270478 1.313524 1.327709 1.359903 1.366307 1.401555 1.418087 1.473282 1.511258 1.552816 1.597698 1.606321 1.735764 1.772458 22.204257 22.276331 22.486497 22.516929 22.535245 22.537717 22.557230 22.588675 22.605727 22.661025 22.664168 22.672824 22.723270 22.757850 31.317101 31.345894 31.449530 31.523852 41.437025 41.438708 41.442589 41.532910 41.559510</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.116833 29.116614 29.116813 29.116834 29.119069 22.047069 22.046805 22.043837 22.045851 15.955422 15.953975 15.954008 15.958151 15.954615 15.952876 15.954151 15.953951 15.954335 15.956076 15.955149 15.954001 15.955375 15.955457 2.475399 2.490974 2.094054 2.713179 2.813715 2.538278 1.743823 1.791272 1.590972 1.930910 1.787716 1.732216 1.611744 2.053473 1.675670 1.933671 1.624917 1.648472 1.793393 1.563026 1.804116 1.828562 2.151473 1.792740 1.384832 1.640498 1.789639 2.167393 1.705958 1.294342 2.403271 1.355103 1.363402 2.036208 1.495819 1.377856 1.491087 1.571111 1.251607 1.296714 1.335217 1.410408 1.059475 1.468843 1.936547 1.449560 1.484796 2.198190 2.048772 1.737899 2.241936 2.403970 2.144581 2.292190 1.865165 1.333341 2.581566 2.025387 1.639399 2.439118 2.367447 1.816987 1.786443 1.412362 1.976647 1.617871 2.303087 2.192747 1.996167 3.138548 2.020467 2.102521 1.387824 2.141248 1.811809 1.673317 1.766312 1.388969 1.419777 1.476112 1.312168 2.685048 2.007462 2.029586 2.056562 1.523176 2.088557 1.921581 2.360249 1.356056 1.492139 1.285458 1.769573 1.626265 1.355626 2.400564 2.069236 1.265668 1.376162 1.354064 1.558063 1.719647 1.912510 1.402508 1.531299 1.923982 1.514292 1.885362 1.553722 1.583755 1.762459 1.805455 2.147396 1.806328 1.663966 1.798652 2.447184 1.572308 1.904234 2.073529 2.257885 1.867255 1.694334 1.981675 2.009158 1.796258 2.312839 1.978095 1.869244 1.804797 2.355273 1.871901 1.766791 2.055160 1.853177 1.996603 2.218453 2.467212 2.643488 2.726127 2.163381 2.429163 3.147294 2.260585 2.214999 2.415295 2.683476 2.211709 2.237592 2.386638 2.687526 2.533395 2.317820 2.230035 2.270349 2.486237 2.504262 2.394885 2.465613 2.169943 2.772600 2.324209 2.300832 2.605255 2.498937 2.368459 2.400225 2.982558 2.465010 2.586721 2.716989 2.595123 2.805497 2.812427 2.753215 2.760973 2.905844 2.820638 2.965815 2.810633 2.856929 2.720215 3.016402 2.854958 2.876690 2.927150 2.966377 2.745050 2.646165 2.943042 2.671000 2.698020 2.776729 2.855797 2.732533 2.816459 3.838565 3.036600 3.817436 3.642997 3.573794 2.925056 4.190014 4.681981 4.740798 4.777464 5.317863 5.355726 57.413994 57.412798 57.414868 57.413283 57.404820 57.403803 57.395087 57.397665 57.397735 57.399857 57.396066 57.393318 57.383897 57.380437 80.066210 80.067079 80.092070 80.044982 105.852495 105.850670 105.851417 105.838348 105.837237</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.129206231816D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6533.800S</scalar>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13239 0.85946 0.94992 0.91030 1.16584 1.28844 0.97154 0.40718 0.51982 0.22062 1.13277 0.85880 0.99321 0.93370 0.98611 1.25039 1.04822 0.23604 0.37892 0.36300 1.13271 0.85890 0.98082 0.94358 0.96122 1.24786 1.09081 0.22206 0.41434 0.41761 1.13277 0.85882 0.99157 0.92915 1.37343 0.86970 1.04152 0.45387 0.18498 0.37265 1.13277 0.85882 0.99196 0.92984 1.03753 1.20216 1.04487 0.27240 0.36190 0.37103 1.15916 0.83099 0.82978 0.76427 0.92594 1.02780 1.13798 0.11203 0.20382 0.43700 1.15986 0.83009 0.89428 0.79491 0.86487 1.12928 0.88186 -0.03944 0.24872 0.28617 1.15964 0.83049 0.89052 0.65268 0.93679 0.99691 0.97761 0.04164 0.17738 0.31174 1.15965 0.83048 0.89338 0.64538 0.98933 0.95561 0.96708 0.14920 0.08079 0.31234 1.17438 0.81398 0.77111 0.31512 0.85544 0.93494 0.78401 -0.04971 -0.07727 0.17453 1.17427 0.81397 0.75551 0.36786 0.93916 0.77048 0.89253 -0.14545 -0.06401 0.23862 1.17442 0.81397 0.76873 0.39167 0.88279 0.90487 0.76313 -0.02941 0.02381 0.23538 1.17436 0.81389 0.75437 0.46903 0.90033 0.91110 0.79101 -0.16072 -0.16191 0.20132 1.17432 0.81409 0.75148 0.55386 0.96317 0.89166 0.77952 0.08542 0.03655 0.23367 1.17436 0.81397 0.75585 0.61468 0.95963 0.93544 0.72673 0.16064 0.16945 0.18530 1.17434 0.81401 0.76409 0.36373 0.81527 0.91383 0.86166 -0.12398 -0.25670 0.22587 1.17441 0.81399 0.75804 0.57804 0.90939 0.97292 0.72321 0.08170 0.14837 0.20664 1.17434 0.81415 0.73620 0.67870 0.96227 0.86360 0.78323 0.25458 0.11040 0.09258 1.17439 0.81400 0.75359 0.58242 0.90583 0.95326 0.75126 0.00199 0.18153 0.23228 1.17439 0.81401 0.75495 0.55155 0.94892 0.90551 0.75234 0.15307 0.07009 0.22443 1.17441 0.81412 0.75509 0.52961 0.93546 0.91277 0.75841 0.13596 -0.01466 0.23847 1.17441 0.81413 0.75511 0.52805 0.90930 0.93840 0.75814 -0.04395 0.15567 0.23778 1.17444 0.81415 0.75900 0.52987 0.92983 0.91961 0.74471 0.08742 0.04104 0.22611 0.50720 0.19880 0.49603 0.16737 0.46324 0.19255 0.50473 0.20120 0.51195 0.23289 0.51800 0.25388 0.51267 0.20136 0.51360 0.23030 0.51520 0.25135 0.51533 0.25201 0.51506 0.24935 0.48643 0.16023</matrix>
                     </module>
                  </module>
               </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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O N N N N 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="35">-0.425515 -0.181153 -0.269917 -0.208461 -0.203264 -0.428782 -0.050596 0.024603 0.016771 0.303461 0.257055 0.070645 0.307203 -0.283727 -0.496048 0.447879 -0.366705 -0.470042 -0.350549 -0.349260 -0.239631 -0.227045 -0.226181 0.293993 0.336596 0.344209 0.294074 0.255160 0.228120 0.285966 0.256106 0.233456 0.232659 0.235585 0.353336</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.89548335e+00 5.15902291e-01 2.60592333e-02</array>
                  </module>
               </property>
               <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">-7.3596 1.3113 0.0662</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4758</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.3403 1.6359 -2.3190</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.4951 0.3187 14.1764 -10.3403 1.6359 -2.3190</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-347.7444 68.0696 17.0100 -79.6753 -21.0180 -1.0069 24.4164 -14.1385 1.3962 -10.0750</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11735.4781 -2911.3141 -195.3660 -736.4269 17.1768 -211.0151 -32.6933 46.3607 -20.6771 -2555.4381 -1920.4751 -462.0102 -9.9481 68.0894 21.9873</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">-1134.2281605</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.191E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.804E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.7767699,0.2369593,10.5398106,-7.6877931,1.2162223,-1.724111</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12N4O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.8954833 0.5159023 0.0260592</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="-3.09309861"
                        y3="-2.75430749"
                        z3="1.04426522">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000167032 -0.000072004 -0.000019736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000053076 0.000016510 -0.000022811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000330577 0.000023919 0.000036978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002709 -0.000033388 -0.000026024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014043 0.000004923 -0.000023834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000270451 0.000180385 0.000143904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000100569 -0.000038290 0.000001003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000332356 -0.000009900 0.000049840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000219811 -0.000088920 0.000061198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000104219 0.000065195 -0.000025316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000081563 -0.000284726 -0.000050170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000182055 -0.000073601 0.000061588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000175436 0.000094993 -0.000157985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000066032 0.000018665 0.000021239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012233 0.000015919 -0.000010980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000391649 0.000156125 -0.000004284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000178057 -0.000104331 -0.000004957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000026031 0.000132184 -0.000099178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011756 0.000049262 -0.000015426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000051907 0.000013635 0.000067124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001753 -0.000042776 0.000027927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010842 -0.000039164 0.000000205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000021820 -0.000011243 -0.000003683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002079 0.000040949 0.000004113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000030262 0.000016680 0.000005243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000065471 -0.000041236 -0.000128940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002599 0.000005159 -0.000005027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000028126 -0.000054082 0.000048998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000032407 0.000004815 -0.000031830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000074663 0.000029755 0.000031661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000010200 -0.000016156 -0.000003320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000012731 0.000030912 -0.000006684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006676 -0.000022748 0.000012994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000018089 -0.000020283 0.000000653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000117371 0.000052864 0.000065516</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.53403938"
                        y3="-3.01336645"
                        z3="-0.36189418"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.25648015"
                        y3="-3.02237492"
                        z3="-0.32569623"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.03062358"
                        y3="3.06055156"
                        z3="0.19024342"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.08563521"
                        y3="1.04126797"
                        z3="0.00160796"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.0539426"
                        y3="-0.79335079"
                        z3="-0.13657589"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.20871586"
                        y3="-0.03463222"
                        z3="-0.07368898"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.41347644"
                        y3="-2.3879603"
                        z3="-0.28879964"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.02234465"
                        y3="1.77177312"
                        z3="0.07318873"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.17690691"
                        y3="-0.17281468"
                        z3="-0.08392962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4048893"
                        y3="-0.93233166"
                        z3="-0.15810384"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38826977"
                        y3="-0.65053373"
                        z3="-0.11452229"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.58991435"
                        y3="0.21897679"
                        z3="-0.06756798"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.28149161"
                        y3="1.25054409"
                        z3="0.04779474"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6624808"
                        y3="-0.29196579"
                        z3="-0.10738263"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.70978645"
                        y3="1.10009204"
                        z3="0.01941716"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.52155402"
                        y3="1.88085705"
                        z3="0.09905299"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.58630074"
                        y3="-2.16676961"
                        z3="-0.21131055"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.87634063"
                        y3="-0.33409189"
                        z3="0.1951466"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.48062735"
                        y3="1.62232885"
                        z3="-0.29622354"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.01767236"
                        y3="0.49491005"
                        z3="0.22065497"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.62260506"
                        y3="2.444068"
                        z3="-0.26932095"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.89856576"
                        y3="1.88421496"
                        z3="-0.01205661"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.35139324"
                        y3="1.81758952"
                        z3="0.10986758"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.58004737"
                        y3="-0.88279885"
                        z3="-0.16672978"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.00917827"
                        y3="-1.83044118"
                        z3="-0.22811074"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.60707595"
                        y3="2.96589842"
                        z3="0.20019415"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.37783941"
                        y3="-2.38129484"
                        z3="-0.94572372"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.67646021"
                        y3="-2.6997925"
                        z3="-0.5493638"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.97598093"
                        y3="-1.40102809"
                        z3="0.41631314"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.49409431"
                        y3="2.04602719"
                        z3="-0.50567454"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.99936286"
                        y3="0.05694611"
                        z3="0.43109425"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.52420321"
                        y3="3.51913684"
                        z3="-0.45563882"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.78743389"
                        y3="2.52443613"
                        z3="0.00530894"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.42291891"
                        y3="-2.63566368"
                        z3="1.76406849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.1735999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N4O5/c19-9-13(10-4-2-1-3-5-10)16-15-12-7-6-11(17(20)21)8-14(12)18(22)23/h1-8,15,19H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,19,20,17,14,15,18,13,16,10,12,11,6,7,9,8,1,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:35OO1O1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s7;s12;s10;s11;s9s15;s14s16;s1s12;s13;s13;s19;s20;s21s22;s14;s15;s6;s17;s18;s18;s19;s20;s21;s22;s23;s1;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291432</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12N4O5)]</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="-3.0931"
                        y3="-2.75431"
                        z3="1.04426"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.53404"
                        y3="-3.01337"
                        z3="-0.36189"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.25648"
                        y3="-3.02237"
                        z3="-0.3257"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.03062"
                        y3="3.06055"
                        z3="0.19024"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.08563"
                        y3="1.04127"
                        z3="0.00161"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.05394"
                        y3="-0.79335"
                        z3="-0.13658"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.20872"
                        y3="-0.03463"
                        z3="-0.07369"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.41348"
                        y3="-2.38796"
                        z3="-0.2888"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.02234"
                        y3="1.77177"
                        z3="0.07319"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.17691"
                        y3="-0.17282"
                        z3="-0.08393"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.40489"
                        y3="-0.93233"
                        z3="-0.1581"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38827"
                        y3="-0.65053"
                        z3="-0.11452"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.58991"
                        y3="0.21898"
                        z3="-0.06757"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.28149"
                        y3="1.25054"
                        z3="0.0478"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.66248"
                        y3="-0.29197"
                        z3="-0.10738"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.70979"
                        y3="1.10009"
                        z3="0.01942"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.52155"
                        y3="1.88086"
                        z3="0.09905"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.5863"
                        y3="-2.16677"
                        z3="-0.21131"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.87634"
                        y3="-0.33409"
                        z3="0.19515"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.48063"
                        y3="1.62233"
                        z3="-0.29622"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.01767"
                        y3="0.49491"
                        z3="0.22066"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.62261"
                        y3="2.44407"
                        z3="-0.26932"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.89857"
                        y3="1.88422"
                        z3="-0.01206"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.35139"
                        y3="1.81759"
                        z3="0.10987"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.58005"
                        y3="-0.8828"
                        z3="-0.16673"/>
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                        id="a26"
                        x3="-0.00918"
                        y3="-1.83044"
                        z3="-0.22811"/>
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                        id="a27"
                        x3="2.60708"
                        y3="2.9659"
                        z3="0.20019"/>
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                        id="a28"
                        x3="-3.37784"
                        y3="-2.3813"
                        z3="-0.94572"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.67646"
                        y3="-2.69979"
                        z3="-0.54936"/>
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                        id="a30"
                        x3="-4.97598"
                        y3="-1.40103"
                        z3="0.41631"/>
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                        id="a31"
                        x3="-2.49409"
                        y3="2.04603"
                        z3="-0.50568"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.99936"
                        y3="0.05695"
                        z3="0.43109"/>
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                        id="a33"
                        x3="-4.5242"
                        y3="3.51914"
                        z3="-0.45564"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.78743"
                        y3="2.52444"
                        z3="0.00531"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.42292"
                        y3="-2.63566"
                        z3="1.76407"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <formula concise="C14H12N4O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.1735999999998</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/C14H12N4O5/c19-9-13(10-4-2-1-3-5-10)16-15-12-7-6-11(17(20)21)8-14(12)18(22)23/h1-8,15,19H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,19,20,17,14,15,18,13,16,10,12,11,6,7,9,8,1,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:35OO1O1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s7;s12;s10;s11;s9s15;s14s16;s1s12;s13;s13;s19;s20;s21s22;s14;s15;s6;s17;s18;s18;s19;s20;s21;s22;s23;s1;/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-27686.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=000291432-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">000291432</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 14 14 14 14 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="35">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="35">0 0 0 0 0 2 2 2 2 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="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000397 0.000102 0.027932 0.007932</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">-4.710216e-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">1772.0597475151</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-3.093099"
                                 y3="-2.754307"
                                 z3="1.044265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.534039"
                                 y3="-3.013366"
                                 z3="-0.361894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.25648"
                                 y3="-3.022375"
                                 z3="-0.325696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.030624"
                                 y3="3.060552"
                                 z3="0.190243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.085635"
                                 y3="1.041268"
                                 z3="0.001608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.053943"
                                 y3="-0.793351"
                                 z3="-0.136576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.208716"
                                 y3="-0.034632"
                                 z3="-0.073689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.413476"
                                 y3="-2.38796"
                                 z3="-0.2888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.022345"
                                 y3="1.771773"
                                 z3="0.073189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.176907"
                                 y3="-0.172815"
                                 z3="-0.08393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.404889"
                                 y3="-0.932332"
                                 z3="-0.158104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.38827"
                                 y3="-0.650534"
                                 z3="-0.114522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.589914"
                                 y3="0.218977"
                                 z3="-0.067568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.281492"
                                 y3="1.250544"
                                 z3="0.047795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.662481"
                                 y3="-0.291966"
                                 z3="-0.107383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.709786"
                                 y3="1.100092"
                                 z3="0.019417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.521554"
                                 y3="1.880857"
                                 z3="0.099053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.586301"
                                 y3="-2.16677"
                                 z3="-0.211311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.876341"
                                 y3="-0.334092"
                                 z3="0.195147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.480627"
                                 y3="1.622329"
                                 z3="-0.296224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.017672"
                                 y3="0.49491"
                                 z3="0.220655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.622605"
                                 y3="2.444068"
                                 z3="-0.269321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.898566"
                                 y3="1.884215"
                                 z3="-0.012057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.351393"
                                 y3="1.81759"
                                 z3="0.109868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.580047"
                                 y3="-0.882799"
                                 z3="-0.16673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.009178"
                                 y3="-1.830441"
                                 z3="-0.228111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.607076"
                                 y3="2.965898"
                                 z3="0.200194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.377839"
                                 y3="-2.381295"
                                 z3="-0.945724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.67646"
                                 y3="-2.699792"
                                 z3="-0.549364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.975981"
                                 y3="-1.401028"
                                 z3="0.416313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.494094"
                                 y3="2.046027"
                                 z3="-0.505675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.999363"
                                 y3="0.056946"
                                 z3="0.431094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.524203"
                                 y3="3.519137"
                                 z3="-0.455639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.787434"
                                 y3="2.524436"
                                 z3="0.005309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.422919"
                                 y3="-2.635664"
                                 z3="1.764068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.1735999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4O5/c19-9-13(10-4-2-1-3-5-10)16-15-12-7-6-11(17(20)21)8-14(12)18(22)23/h1-8,15,19H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,19,20,17,14,15,18,13,16,10,12,11,6,7,9,8,1,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:35OO1O1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s7;s12;s10;s11;s9s15;s14s16;s1s12;s13;s13;s19;s20;s21s22;s14;s15;s6;s17;s18;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.779628 0.000000 4.568095 2.277864 0.000000 10.026805 6.279897 7.177211 0.000000 9.987126 4.804460 6.319894 2.286075 0.000000 3.804761 4.225263 2.592590 6.388443 6.409317 0.000000 3.492471 5.607998 3.881663 6.969877 7.373655 1.383152 0.000000 5.677468 1.285355 1.320032 6.063434 5.032762 2.941786 4.324893 0.000000 9.342849 5.030100 6.109395 1.294110 1.292032 5.691446 6.489283 4.923476 0.000000 5.115650 3.701630 2.860905 5.037953 5.057363 1.379430 2.389644 2.545180 4.312018 0.000000 5.915501 2.376386 2.390651 4.791550 4.179533 2.462851 3.724397 1.461509 3.770511 1.445790 0.000000 2.503085 6.381059 4.353668 8.300905 8.641918 2.338796 1.331296 5.109382 7.798719 3.597171 4.801633 0.000000 3.213007 7.828498 5.836140 9.080457 9.710674 3.678677 2.394673 6.548722 8.752256 4.782923 6.105028 1.483982 0.000000 6.014053 4.839705 4.289284 4.165623 4.808921 2.448446 2.804919 3.825362 3.777076 1.433262 2.463608 4.136133 4.980767 0.000000 7.281983 2.736291 3.645769 3.633149 2.767863 3.750206 4.878106 2.446654 2.478075 2.488539 1.412154 6.061370 7.270480 2.841219 0.000000 7.885807 4.134830 4.809631 2.370063 2.376644 4.216055 5.048557 3.733889 1.475418 2.836626 2.421780 6.345780 7.353200 2.433116 1.398621 0.000000 7.341832 5.019065 5.081585 2.774063 3.662933 3.720228 4.196886 4.287763 2.503303 2.461529 2.827326 5.528103 6.335586 1.392004 2.462822 1.424019 0.000000 1.475979 6.180450 3.938542 9.246820 9.248747 2.881788 2.542183 5.005267 8.572313 4.260730 5.141852 1.532174 2.592236 5.167687 6.524796 7.096924 6.524553 0.000000 3.123843 8.844393 6.716371 10.472420 11.049615 4.855562 3.689637 7.589072 10.120945 6.061824 7.314300 2.527158 1.424710 6.360164 8.544283 8.706856 7.722958 2.961115 0.000000 4.593695 8.408301 6.634329 8.645608 9.588519 4.195612 2.820748 7.129020 8.512305 4.996022 6.417528 2.528273 1.426052 4.788982 7.397579 7.216259 6.020736 3.894137 2.452967 0.000000 4.448468 10.192279 8.098338 11.342323 12.117612 6.111734 4.846969 8.924950 11.114590 7.231915 8.551024 3.820595 2.460329 7.340208 9.717620 9.748342 8.651822 4.364108 1.410862 2.823975 0.000000 5.575661 9.814428 8.028002 9.683805 10.803132 5.600998 4.223371 8.535532 9.674418 6.365280 7.797315 3.820049 2.461338 6.031867 8.726669 8.445021 7.175787 5.040806 2.828124 1.407158 2.446529 0.000000 5.522893 10.634036 8.681456 10.994175 12.013818 6.429968 5.067590 9.349765 10.921823 7.368776 8.769358 4.331008 2.847099 7.208214 9.806043 9.640346 8.420854 5.236533 2.451278 2.448625 1.413686 1.416932 0.000000 5.799988 5.804303 4.943092 4.842171 5.787567 2.653685 2.428654 4.700827 4.671321 2.163503 3.442488 3.694285 4.256871 1.091090 3.932013 3.435373 2.171110 4.960678 5.653867 3.858421 6.505901 5.027615 6.251503 0.000000 7.990383 2.381499 3.955901 3.985030 2.448911 4.634951 5.851309 2.640917 2.701840 3.477398 2.175739 6.972382 8.244514 3.934163 1.092947 2.173445 3.456274 7.280598 9.479204 8.441973 10.693914 9.786081 10.838894 5.024950 0.000000 3.461652 3.737860 1.741298 7.035370 6.741382 1.042084 2.165102 2.486717 6.195398 2.043357 2.576668 2.658037 4.128869 3.351779 3.982783 4.741306 4.503929 2.599031 5.109548 4.896654 6.458378 6.289422 6.966365 3.681355 4.686446 0.000000 8.119433 6.076743 6.161175 2.425416 3.980453 4.618050 4.861940 5.379627 2.697330 3.460871 3.919879 6.175039 6.783801 2.173209 3.438337 2.174829 1.093095 7.313329 8.178722 6.253938 8.971760 7.263679 8.576773 2.532761 4.340474 5.480246 0.000000 2.044571 6.965230 4.719357 10.079999 10.107854 3.771548 3.312456 5.828458 9.425988 5.134762 6.013300 2.160018 2.752735 5.990551 7.391496 7.955249 7.352573 1.100870 2.781750 4.057268 4.074520 5.029025 5.041862 5.714200 8.135126 3.488020 8.107084 0.000000 2.132954 5.223291 2.959092 8.872066 8.634189 2.537217 2.747386 4.110074 8.078147 3.839784 4.464797 2.212514 3.523159 4.971039 5.873437 6.616213 6.247088 1.107340 4.048465 4.690397 5.444738 5.934433 6.255238 4.995349 6.526236 1.907565 7.142168 1.775734 0.000000 2.402277 8.696303 6.482508 10.958510 11.335614 4.990132 4.037255 7.488344 10.495281 6.294186 7.418010 2.746138 2.186261 6.806071 8.725096 9.047413 8.190510 2.586666 1.094164 3.447387 2.172092 3.921700 3.439111 6.231719 9.587814 5.026809 8.753257 2.317353 3.675073 0.000000 5.079796 7.871246 6.307765 7.624627 8.653244 3.761999 2.483536 6.617516 7.543683 4.310148 5.743819 2.726837 2.175057 3.897970 6.597595 6.297511 5.054671 4.224075 3.439654 1.093909 3.917795 2.178270 3.443874 2.920252 7.663966 4.612901 5.231286 4.536059 4.815935 4.346494 0.000000 4.851600 11.000373 8.843862 12.401623 13.128995 7.020264 5.813328 9.751787 12.148670 8.195696 9.474481 4.696850 3.449530 8.375211 10.681134 10.767707 9.699730 4.983243 2.171590 3.919301 1.095360 3.440627 2.178772 7.565492 11.632852 7.270452 10.039870 4.577781 6.074059 2.493989 5.013126 0.000000 6.607108 10.373893 8.730668 9.587606 10.904933 6.219532 4.875204 9.113343 9.719543 6.802303 8.241142 4.697311 3.451746 6.253483 9.037012 8.595117 7.254953 6.012046 3.923633 2.170794 3.440025 1.095523 2.181424 5.194853 10.116713 7.003942 7.182711 6.030707 6.840578 5.017213 2.508764 4.347353 0.000000 6.526306 11.718997 9.776565 11.831657 12.958229 7.507845 6.138173 10.434313 11.833934 8.409153 9.822156 5.426549 3.942662 8.168976 10.823379 10.593422 9.331679 6.301100 3.443762 3.440885 2.181257 2.183659 1.095569 7.174498 11.868381 8.060037 9.406896 6.049463 7.329548 4.342759 4.350029 2.512909 2.514780 0.000000 0.990623 6.336223 4.249075 9.512051 9.435125 3.552269 3.408373 5.259880 8.815698 4.737032 5.468438 2.733321 3.586885 5.636565 6.784345 7.389841 6.900656 2.036830 3.711876 4.847067 5.010476 5.897200 5.971938 5.501332 7.472754 3.231611 7.689216 2.884363 2.431724 3.139888 5.203367 5.474560 6.871977 6.983470 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12N4O5</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="3.223506"
                                 y3="2.617597"
                                 z3="1.02661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.41358"
                                 y3="3.051819"
                                 z3="-0.286361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.136262"
                                 y3="3.002112"
                                 z3="-0.281846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.058404"
                                 y3="-2.983428"
                                 z3="0.268126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.063539"
                                 y3="-0.937044"
                                 z3="0.100324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.118777"
                                 y3="0.739487"
                                 z3="-0.117752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.254374"
                                 y3="-0.048896"
                                 z3="-0.073249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.308601"
                                 y3="2.397549"
                                 z3="-0.230772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.018538"
                                 y3="-1.694898"
                                 z3="0.154879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.126809"
                                 y3="0.150645"
                                 z3="-0.049858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.335719"
                                 y3="0.941747"
                                 z3="-0.104625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.44873"
                                 y3="0.536594"
                                 z3="-0.12863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.628103"
                                 y3="-0.363696"
                                 z3="-0.101048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.266205"
                                 y3="-1.269991"
                                 z3="0.078991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.608573"
                                 y3="0.333776"
                                 z3="-0.038345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.689976"
                                 y3="-1.057026"
                                 z3="0.084878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.52127"
                                 y3="-1.868366"
                                 z3="0.145595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.684409"
                                 y3="2.047553"
                                 z3="-0.223566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.931867"
                                 y3="0.155203"
                                 z3="0.145409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.479535"
                                 y3="-1.762988"
                                 z3="-0.332417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.0517"
                                 y3="-0.702967"
                                 z3="0.152511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.600221"
                                 y3="-2.613919"
                                 z3="-0.323908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.893623"
                                 y3="-2.087951"
                                 z3="-0.082735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.350257"
                                 y3="-1.860983"
                                 z3="0.126389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.511343"
                                 y3="0.948216"
                                 z3="-0.083119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.099489"
                                 y3="1.77769"
                                 z3="-0.205507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.633316"
                                 y3="-2.951184"
                                 z3="0.244624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.470973"
                                 y3="2.244135"
                                 z3="-0.968273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.784015"
                                 y3="2.604948"
                                 z3="-0.547301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.06202"
                                 y3="1.218467"
                                 z3="0.368403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.479607"
                                 y3="-2.160455"
                                 z3="-0.529398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.047169"
                                 y3="-0.291118"
                                 z3="0.35059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.471579"
                                 y3="-3.685463"
                                 z3="-0.512099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.765853"
                                 y3="-2.750881"
                                 z3="-0.079687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.560517"
                                 y3="2.513793"
                                 z3="1.755309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.1735999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4O5/c19-9-13(10-4-2-1-3-5-10)16-15-12-7-6-11(17(20)21)8-14(12)18(22)23/h1-8,15,19H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,19,20,17,14,15,18,13,16,10,12,11,6,7,9,8,1,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:35OO1O1O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s7;s12;s10;s11;s9s15;s14s16;s1s12;s13;s13;s19;s20;s21s22;s14;s15;s6;s17;s18;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4586416 0.1146569 0.0928075</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= 13203 NPrTT= 69154 LenC2= 10649 LenP2D= 33767.</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= 254 RedAO= T EigKep= 3.26D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 240 240 240 240 241 MxSgAt= 35 MxSgA2= 35.</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">-1133.61925003792</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.59831058739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020939450533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.48831648130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">12.109994106094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.16897663769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.680660156390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.03091158502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.138065052665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.12306637142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.092154786402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.61600181670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.507064554725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.98978236541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.373780548716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.19282601129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203043645875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21086645886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018040447571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22587693685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015010477988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22776782448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001890887635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22814448101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000376656523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816088609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016405084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816942548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008539386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22815375937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015666103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22813692008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016839291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22815508780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018167713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22814444396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010643840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816131046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016866509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816367034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002359879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816376853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816377742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816377807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816377820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22816377819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1134.22816378</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.129206203666e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.193573215531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.158079100572e+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=      215632 IEndB=      215632 NGot=   402653184 MDV=   402518963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518963 LenY=   402454006</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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652576 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= 690000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.72D+03 3.78D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.50D+03 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.74D+00 1.58D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.96D-03 3.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 7.61D-07 7.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 6.64D-11 1.40D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.88D-14 1.91D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 542 with 108 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 278.31 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">496.137 -10.743 253.528 1.213 -1.487 85.257</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1096.325 -38.110 644.891 8.286 -13.368 134.514</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">PT4006.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T06:15:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O N N N N 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="35">-0.425522 -0.181151 -0.269921 -0.208461 -0.203260 -0.428795 -0.050612 0.024595 0.016770 0.303465 0.257103 0.070689 0.307196 -0.283757 -0.496074 0.447869 -0.366684 -0.470044 -0.350580 -0.349255 -0.239630 -0.227057 -0.226172 0.293999 0.336595 0.344213 0.294068 0.255152 0.228122 0.285987 0.256108 0.233456 0.232666 0.235582 0.353336</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.072185 -0.181151 -0.269921 -0.208461 -0.203260 -0.084582 -0.050612 0.024595 0.016770 0.303465 0.257103 0.070689 0.307196 0.010242 -0.159479 0.447869 -0.072615 0.013229 -0.064593 -0.093147 -0.006174 0.005609 0.009410</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.88136030e+00 -5.90293535e-01 -1.58402335e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.96136582e+02 -1.07431976e+01 2.53528000e+02 1.21319487e+00 -1.48740797e+00 8.52573257e+01</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">-2.5556 -0.0002 0.0006 0.0007 4.9911 7.3023 20.8269 29.4460 43.7015</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">20.7950 29.3804 43.6973 46.3714 60.1121 76.3787 81.0664 103.9234 136.2827 157.8058 160.1040 169.6610 208.8191 251.8921 261.7423 291.2669 303.3832 322.0795 349.6728 368.0368 394.9312 400.2188 410.5383 439.7382 452.8180 497.5714 514.0806 524.1902 587.6903 610.1967 615.2565 643.1360 650.2660 675.8960 686.1141 692.3220 706.0078 723.2702 749.7884 754.9538 778.8044 839.6589 845.7520 852.7814 861.8617 888.6927 908.8772 937.4978 962.1497 964.0392 983.1272 990.5152 1002.4886 1010.1571 1017.0130 1037.6602 1051.5743 1079.7693 1094.1068 1100.6348 1135.4440 1158.2282 1164.0900 1175.5203 1197.9929 1209.6625 1229.8131 1292.3331 1297.6401 1316.8105 1326.5863 1343.1179 1362.6329 1374.0676 1383.3888 1389.8404 1435.4875 1447.2603 1469.5964 1484.4231 1495.5399 1515.6172 1528.7992 1581.1988 1584.6157 1610.1328 1621.4538 2994.8941 3092.5975 3131.1821 3141.7724 3156.2857 3165.8188 3173.9021 3180.4371 3189.0585 3192.6964 3202.4496 3568.6506</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.7997 4.9389 7.0563 5.8814 13.0588 10.5725 5.0035 5.3002 6.4717 9.7851 5.7750 6.5034 6.9349 4.6887 1.5117 5.8764 4.1408 4.5797 4.4718 11.8108 4.6283 2.8469 6.8746 4.3967 5.0077 7.4580 3.7389 4.2568 4.9319 6.0296 6.3869 6.3866 7.8352 9.0059 6.6630 1.7896 7.6985 5.0202 5.1161 8.9000 1.9496 4.4175 1.2148 1.2631 1.3792 6.9963 2.5092 1.4501 5.1486 1.4212 1.7833 3.0699 1.3278 1.3203 2.9776 2.1808 1.9971 2.9401 2.1164 3.1828 1.3497 1.2108 8.4449 1.0586 1.1351 5.5473 1.8088 1.7714 2.3499 1.9075 1.3575 4.3761 6.3968 1.2511 6.0019 4.5148 2.3737 5.8527 1.9331 2.3409 1.9546 2.6375 4.4530 5.3289 4.6620 5.8999 7.4037 1.0685 1.0945 1.0853 1.0890 1.0933 1.0954 1.1003 1.0898 1.0915 1.0794 1.0958 1.0669</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0015 0.0025 0.0079 0.0075 0.0278 0.0363 0.0194 0.0337 0.0708 0.1436 0.0872 0.1103 0.1782 0.1753 0.0610 0.2937 0.2246 0.2799 0.3221 0.9426 0.4253 0.2687 0.6827 0.5009 0.6050 1.0879 0.5822 0.6891 1.0036 1.3228 1.4245 1.5564 1.9520 2.4240 1.8481 0.5054 2.2609 1.5473 1.6946 2.9887 0.6967 1.8350 0.5120 0.5412 0.6036 3.2555 1.2212 0.7509 2.8082 0.7782 1.0155 1.7746 0.7862 0.7938 1.8146 1.3835 1.3012 2.0197 1.4927 2.2717 1.0252 0.9570 6.7425 0.8619 0.9598 4.7825 1.6118 1.7430 2.3314 1.9488 1.4076 4.6512 6.9980 1.3917 6.7675 5.1383 2.8819 7.2227 2.4598 3.0391 2.5758 3.5697 6.1321 7.8498 6.8971 9.0119 11.4686 5.6464 6.1674 6.2695 6.3333 6.4174 6.4682 6.5305 6.4949 6.5402 6.4825 6.6216 8.0057</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0242 2.0443 0.3860 0.2465 0.3693 0.9768 0.6653 4.7673 2.1061 2.2206 1.2335 2.4537 3.3206 22.1427 56.4734 12.1953 23.8897 10.8731 8.2614 1.9738 12.7890 1.6894 13.9098 4.5896 6.6749 3.3928 15.0349 14.2441 8.8449 2.9687 0.3750 10.6861 15.3017 7.5609 4.2892 49.9695 8.3734 3.1773 16.1590 4.7031 49.0701 18.8640 94.4851 0.7402 12.2186 4.5131 46.5546 11.8269 91.6538 31.9583 3.2856 1.1487 0.7393 0.0558 10.1772 2.0820 26.2029 48.8144 49.8844 40.2214 58.9829 59.8662 321.6048 0.7147 16.1685 563.7971 137.3583 19.4387 64.6904 45.4800 5.7957 339.7712 53.7083 14.3628 3.0537 61.1507 9.4392 1.5594 22.8485 27.3036 110.5277 96.1543 20.2989 40.8819 128.3796 15.5375 454.0112 32.0735 17.6294 0.8840 10.2354 19.4157 12.8855 27.2282 3.7362 15.7980 73.5766 0.1186 15.2317</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 8 8 7 7 7 7 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>
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