<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236422</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        z3="-0.45508"/>
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                        y3="1.96201"
                        z3="0.52557"/>
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                        x3="7.71197"
                        y3="-2.22791"
                        z3="0.57955"/>
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                        y3="-2.20897"
                        z3="-0.6433"/>
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                        x3="-0.5218"
                        y3="1.53371"
                        z3="1.89117"/>
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                        id="a6"
                        x3="0.51804"
                        y3="1.59392"
                        z3="-1.83301"/>
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                        x3="3.32647"
                        y3="0.95371"
                        z3="0.43464"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.33021"
                        y3="0.96684"
                        z3="-0.3963"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.04635"
                        y3="0.21017"
                        z3="1.15152"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.05001"
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                        z3="-1.13675"/>
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                        x3="5.46343"
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                        x3="-5.4669"
                        y3="-1.85599"
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                        z3="-1.66487"/>
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                        z3="-0.82928"/>
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                        z3="-2.5455"/>
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                        z3="-1.57078"/>
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                        id="a52"
                        x3="-4.56491"
                        y3="-3.78767"
                        z3="-0.88791"/>
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                        z3="-0.68849"/>
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                        y3="-0.36477"
                        z3="-1.17925"/>
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                        x3="-8.98757"
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                        z3="-0.48568"/>
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                        x3="-8.2953"
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                        id="a58"
                        x3="-8.64804"
                        y3="-0.4093"
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               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <formula concise="C18H22N12O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">480.2693999999997</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/C18H22N12O6/c1-23-9-11(25(3)17(33)27(5)13(9)31)19-15(23)29(21-35)7-8-30(22-36)16-20-12-10(24(16)2)14(32)28(6)18(34)26(12)4/h7-8H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,33,34,35,36,25,26,19,20,23,24,27,28,21,22,29,30,13,14,17,18,7,8,11,12,15,16,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,22.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:58O1O1O1O1O1O1NNNNNNN2N2NNN2N2C3C3C3C3C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s5s9;s6s10;s7;s8;s7s9s13;s8s10s14;s11s13s19;s12s14s20;s9;s10s25;s1s15s19;s2s16s20;s3s11s15;s4s12s16;s7;s8;s11;s12;s15;s16;s25;s25;s26;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-17313.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=000236422.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236422</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 19 19 20 20 25 25 25 26 26 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">27 28 29 30 17 18 19 21 31 20 22 32 17 21 25 18 22 26 23 29 33 24 30 34 21 23 22 24 27 29 35 28 30 36 23 27 24 28 26 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.2148 1.2148 1.2149 1.2149 1.196 1.196 1.4033 1.3921 1.4635 1.4034 1.3921 1.4635 1.3472 1.4296 1.4973 1.3472 1.4296 1.4973 1.3911 1.4326 1.4831 1.3911 1.4326 1.4831 1.3895 1.3859 1.3895 1.3859 1.437 1.4277 1.4901 1.437 1.4277 1.4901 1.4256 1.4472 1.4256 1.4472 1.5341 1.1188 1.1169 1.1169 1.1187 1.1067 1.1146 1.1102 1.1102 1.1067 1.1146 1.1049 1.1076 1.1043 1.1049 1.1076 1.1043 1.1067 1.1039 1.104 1.1039 1.1067 1.1039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">19 19 21 20 20 22 17 17 21 18 18 22 23 23 29 24 24 30 21 22 27 27 29 28 28 30 5 6 7 7 23 8 8 24 7 7 9 8 8 10 11 11 13 12 12 14 9 9 9 26 26 37 10 10 10 25 25 39 1 1 15 2 2 16 3 3 11 4 4 12 7 7 7 41 41 42 8 8 8 44 44 45 11 11 11 47 47 48 12 12 12 50 50 51 15 15 15 53 53 54 16 16 16 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">21 31 31 22 32 32 21 25 25 22 26 26 29 33 33 30 34 34 23 24 29 35 35 30 36 36 9 10 23 27 27 24 28 28 9 13 13 10 14 14 13 19 19 14 20 20 26 37 38 37 38 38 25 39 40 39 40 40 15 19 19 16 20 20 11 15 15 12 16 16 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">106.1698 124.9734 128.8237 106.1698 124.9715 128.8257 118.1895 125.1671 116.6263 118.1856 125.1709 116.627 119.8849 120.3133 119.7937 119.8851 120.3136 119.7935 104.424 104.4237 126.3841 118.2629 115.3529 126.3839 118.2631 115.3528 117.9933 117.9966 106.3754 129.8734 123.7499 106.3754 129.8739 123.7495 125.0207 112.3537 122.5969 125.0253 112.3539 122.5919 128.6541 120.6851 110.6608 128.654 120.6851 110.6608 111.4564 109.3624 108.4638 109.7924 111.1967 106.424 111.4507 108.4644 109.365 111.2017 109.7893 106.4248 120.4936 127.5149 111.9913 120.4938 127.5143 111.9917 120.4435 122.2529 117.3035 120.4439 122.2526 117.3034 111.2776 110.3583 110.732 107.7523 108.6464 107.9592 110.7325 111.2787 110.3604 108.6488 107.9557 107.7495 110.2937 110.064 110.2549 108.8586 108.5035 108.8234 110.2922 110.0639 110.2564 108.8607 108.5039 108.8209 109.9693 110.3662 110.3766 108.8854 108.8895 108.3091 110.3766 109.9691 110.3661 108.8827 108.309 108.8925</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="141">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">21 21 31 31 19 19 31 31 19 19 19 21 21 21 22 22 32 32 20 20 32 32 20 20 20 22 22 22 21 25 17 17 25 25 17 17 17 21 21 21 22 26 18 18 26 26 18 18 18 22 22 22 29 29 33 33 23 23 33 33 23 23 23 29 29 29 30 30 34 34 24 24 34 34 24 24 24 30 30 30 23 23 21 21 24 24 22 22 29 29 35 35 27 27 35 35 27 27 27 29 29 29 30 30 36 36 28 28 36 36 28 28 28 30 30 30 7 7 27 27 7 7 23 23 8 8 28 28 8 8 24 24 9 9 9 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">19 19 19 19 21 21 21 21 31 31 31 31 31 31 20 20 20 20 22 22 22 22 32 32 32 32 32 32 17 17 21 21 21 21 25 25 25 25 25 25 18 18 22 22 22 22 26 26 26 26 26 26 23 23 23 23 29 29 29 29 33 33 33 33 33 33 24 24 24 24 30 30 30 30 34 34 34 34 34 34 21 21 23 23 22 22 24 24 27 27 27 27 29 29 29 29 35 35 35 35 35 35 28 28 28 28 30 30 30 30 36 36 36 36 36 36 23 23 23 23 27 27 27 27 24 24 24 24 28 28 28 28 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">23 27 23 27 9 13 9 13 41 42 43 41 42 43 24 28 24 28 10 14 10 14 44 45 46 44 45 46 5 5 7 13 7 13 26 37 38 26 37 38 6 6 8 14 8 14 25 39 40 25 39 40 13 19 13 19 3 15 3 15 47 48 49 47 48 49 14 20 14 20 4 16 4 16 50 51 52 50 51 52 7 9 11 19 8 10 12 20 1 19 1 19 3 11 3 11 53 54 55 53 54 55 2 20 2 20 4 12 4 12 56 57 58 56 57 58 11 13 11 13 1 15 1 15 12 14 12 14 2 16 2 16 10 39 40 10 39 40 10 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">1.1266 -179.2784 179.1891 -1.2159 -179.4298 -1.3428 2.6081 -179.3049 -111.9933 7.5786 127.0577 65.6179 -174.8103 -55.3311 1.1289 -179.2629 179.1944 -1.1974 -179.4285 -1.3463 2.6062 -179.3116 126.9929 -112.0539 7.5166 -55.3921 65.5611 -174.8685 -179.8133 -1.3721 -44.3665 137.7336 137.0589 -40.841 100.2837 -138.1318 -22.455 -81.2532 40.3314 156.0082 -179.82 -1.3539 -44.3444 137.7608 137.0582 -40.8366 100.2566 -22.4852 -138.1647 -81.2558 156.0024 40.3229 -179.6994 0.3897 -0.7407 179.3484 179.7414 -0.3836 0.7773 -179.3477 -57.168 -177.2972 62.6421 121.7916 1.6625 -118.3983 -179.6951 0.3924 -0.7157 179.3718 179.7554 -0.3743 0.7707 -179.359 -57.0258 -177.1565 62.7848 121.9545 1.8237 -118.2349 0.9677 179.1082 179.8704 -0.2115 0.971 179.1071 179.8672 -0.2133 179.9871 -0.1724 0.1247 179.9652 -179.8376 0.2898 0.0284 -179.8443 0.2923 -119.8556 120.452 -179.5851 60.267 -59.4254 179.9977 -0.1655 0.1649 -179.9982 -179.8572 0.2751 -0.0202 -179.8879 119.8379 -0.3132 -120.4698 -60.0131 179.8358 59.6791 179.3427 -0.583 -0.2835 179.7908 0.4538 -179.3729 179.9864 0.1597 179.3436 -0.5833 -0.2947 179.7784 0.4409 -179.3819 179.9888 0.166 -72.5401 48.6184 166.1279 166.1253 -72.7162 44.7932 48.6181 169.7766 -72.714</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 33930 NPrTT= 176350 LenC2= 23661 LenP2D= 70442.</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= 404 RedAO= T EigKep= 1.24D-03 NBF= 404</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 318</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="308">2.40036 2.40035 2.38566 2.38565 2.42147 2.42155 2.65938 2.62009 2.79812 2.65950 2.62016 2.79819 2.67566 2.65081 2.80316 2.67549 2.65081 2.80326 2.61516 2.67914 2.78857 2.61512 2.67915 2.78855 2.58232 2.60994 2.58235 2.60989 2.72105 2.69141 2.80136 2.72106 2.69141 2.80133 2.65718 2.72762 2.65713 2.72760 2.92102 2.08199 2.08431 2.08436 2.08196 2.07793 2.07911 2.08303 2.08306 2.07792 2.07912 2.08393 2.07781 2.08459 2.08395 2.07783 2.08457 2.07759 2.08263 2.08252 2.08255 2.07759 2.08263 1.84128 2.18078 2.25820 1.84123 2.18056 2.25838 2.05439 2.14299 2.08517 2.05479 2.14286 2.08494 2.08872 2.10614 2.08833 2.08875 2.10615 2.08827 1.81081 1.81086 2.22086 2.05237 2.00996 2.22084 2.05236 2.00998 1.98561 1.98554 1.84712 2.28697 2.14892 1.84715 2.28702 2.14886 2.19026 1.97753 2.11521 2.19072 1.97750 2.11478 2.20358 2.13167 1.94792 2.20354 2.13171 1.94792 1.95920 1.87691 1.86968 1.90432 1.92924 1.92368 1.95917 1.86959 1.87689 1.92955 1.90422 1.92359 2.12606 2.21462 1.94250 2.12606 2.21456 1.94256 2.13052 2.11904 2.03362 2.13048 2.11913 2.03358 1.93041 1.87383 1.90581 1.91888 1.91001 1.92469 1.90596 1.93056 1.87382 1.90964 1.92465 1.91900 1.92029 1.87685 1.92325 1.92402 1.89936 1.92016 1.92051 1.87686 1.92315 1.92382 1.89940 1.92021 1.87393 1.92001 1.91954 1.92971 1.93029 1.89061 1.91957 1.87397 1.92004 1.93022 1.89060 1.92970 0.01390 3.13547 -3.05199 0.06958 -3.13671 -0.01534 -0.07541 3.04596 -1.98112 0.11252 2.19922 1.25490 -2.93464 -0.84793 0.01395 3.13649 -3.05084 0.07170 -3.13659 -0.01515 -0.07648 3.04495 2.19547 -1.98513 0.10874 -0.85030 1.25228 -2.93703 3.10174 -0.07816 -0.46006 2.70324 2.71853 -0.40135 1.71738 -2.47108 -0.40344 -1.46317 0.63156 2.69919 3.10117 -0.07772 -0.45357 2.70965 2.72403 -0.39593 1.71666 -0.40447 -2.47194 -1.46284 2.69921 0.63174 3.14116 -0.00637 -0.00419 3.13146 3.13966 -0.00306 0.00179 -3.14093 -1.01395 -3.10983 1.08044 2.12389 0.02801 -2.06491 -3.14149 -0.00563 -0.00344 3.13242 3.13923 -0.00301 0.00115 -3.14109 -1.01725 -3.11302 1.07725 2.12079 0.02503 -2.06789 0.00985 3.13220 3.13585 -0.00033 0.00951 3.13193 3.13641 0.00004 -3.13766 0.00144 0.00417 -3.13991 -3.13720 0.00552 0.00416 -3.13631 0.00317 -2.09766 2.10445 -3.13821 1.04414 -1.03694 -3.13789 0.00129 0.00432 -3.13968 -3.13706 0.00518 0.00393 -3.13702 2.10263 0.00141 -2.09945 -1.03841 -3.13964 1.04269 3.13801 -0.00874 0.01445 -3.13230 0.00910 -3.12985 3.12769 -0.01125 3.13755 -0.00901 0.01312 -3.13344 0.00904 -3.12999 3.12874 -0.01029 -1.09527 0.99118 3.10929 3.10918 -1.08755 1.03056 0.99110 3.07755 -1.08752</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">0.000085 0.000014 0.007787 0.001701</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.923324e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 19 19 20 20 25 25 25 26 26 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">27 28 29 30 17 18 19 21 31 20 22 32 17 21 25 18 22 26 23 29 33 24 30 34 21 23 22 24 27 29 35 28 30 36 23 27 24 28 26 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.2702 1.2702 1.2624 1.2624 1.2814 1.2814 1.4073 1.3865 1.4807 1.4074 1.3865 1.4807 1.416 1.4028 1.4833 1.4159 1.4028 1.4834 1.3839 1.4177 1.4756 1.3839 1.4177 1.4756 1.3665 1.3811 1.3665 1.3811 1.4399 1.4243 1.4824 1.4399 1.4243 1.4824 1.4061 1.4434 1.4061 1.4434 1.5457 1.1017 1.103 1.103 1.1017 1.0996 1.1002 1.1023 1.1023 1.0996 1.1002 1.1028 1.0995 1.1031 1.1028 1.0995 1.1031 1.0994 1.1021 1.102 1.102 1.0994 1.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">19 19 21 20 20 22 17 17 21 18 18 22 23 23 29 24 24 30 21 22 27 27 29 28 28 30 5 6 7 7 23 8 8 24 7 7 9 8 8 10 11 11 13 12 12 14 9 9 9 26 26 37 10 10 10 25 25 39 1 1 15 2 2 16 3 3 11 4 4 12 7 7 7 41 41 42 8 8 8 44 44 45 11 11 11 47 47 48 12 12 12 50 50 51 15 15 15 53 53 54 16 16 16 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">21 31 31 22 32 32 21 25 25 22 26 26 29 33 33 30 34 34 23 24 29 35 35 30 36 36 9 10 23 27 27 24 28 28 9 13 13 10 14 14 13 19 19 14 20 20 26 37 38 37 38 38 25 39 40 39 40 40 15 19 19 16 20 20 11 15 15 12 16 16 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">105.4986 124.9573 129.3809 105.4963 124.9456 129.3904 117.7088 122.7789 119.4754 117.7309 122.7711 119.463 119.6739 120.6734 119.6523 119.6759 120.6745 119.6492 103.7511 103.7543 127.2479 117.5897 115.1624 127.2466 117.5896 115.1637 113.7723 113.7673 105.8301 131.0345 123.1249 105.8313 131.0376 123.1213 125.4849 113.3034 121.2017 125.5105 113.3014 121.1781 126.2538 122.1366 111.6089 126.2515 122.139 111.6088 112.2684 107.5341 107.1194 109.1002 110.5386 110.2223 112.2677 107.1153 107.5322 110.5555 109.0946 110.2171 121.8159 126.8892 111.2948 121.8158 126.8858 111.2983 122.072 121.411 116.517 122.0696 121.4158 116.5146 110.6055 107.3669 109.2002 109.9337 109.43 110.2815 109.2089 110.6136 107.3666 109.4095 110.2791 109.9405 110.0251 107.534 110.1946 110.239 108.8251 110.0173 110.0355 107.535 110.1907 110.2292 108.8273 110.0173 107.3665 110.0097 109.9822 110.5641 110.5972 108.3242 109.9865 107.3689 110.0085 110.5891 108.3237 110.5673</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="140">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">21 21 31 31 19 19 31 31 19 19 19 21 21 21 22 22 32 32 20 20 32 32 20 20 20 22 22 22 21 25 17 17 25 25 17 17 17 21 21 21 22 26 18 18 26 26 18 18 18 22 22 22 29 29 33 33 23 23 33 33 23 23 23 29 29 29 30 30 34 34 24 24 34 34 24 24 24 30 30 30 23 23 21 21 24 24 22 22 29 29 35 35 27 27 35 35 27 27 27 29 29 29 30 30 36 36 28 28 36 36 28 28 28 30 30 30 7 7 27 27 7 7 23 23 8 8 28 28 8 8 24 24 9 9 9 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">19 19 19 19 21 21 21 21 31 31 31 31 31 31 20 20 20 20 22 22 22 22 32 32 32 32 32 32 17 17 21 21 21 21 25 25 25 25 25 25 18 18 22 22 22 22 26 26 26 26 26 26 23 23 23 23 29 29 29 29 33 33 33 33 33 33 24 24 24 24 30 30 30 30 34 34 34 34 34 34 21 21 23 23 22 22 24 24 27 27 27 27 29 29 29 29 35 35 35 35 35 35 28 28 28 28 30 30 30 30 36 36 36 36 36 36 23 23 23 23 27 27 27 27 24 24 24 24 28 28 28 28 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">23 27 23 27 9 13 9 13 41 42 43 41 42 43 24 28 24 28 10 14 10 14 44 45 46 44 45 46 5 5 7 13 7 13 26 37 38 26 37 38 6 6 8 14 8 14 25 39 40 25 39 40 13 19 13 19 3 15 3 15 47 48 49 47 48 49 14 20 14 20 4 16 4 16 50 51 52 50 51 52 7 9 11 19 8 10 12 20 1 19 1 19 3 11 3 11 53 54 55 53 54 55 2 20 2 20 4 12 4 12 56 57 58 56 57 58 11 13 11 13 1 15 1 15 12 14 12 14 2 16 2 16 10 39 40 10 39 40 10 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">0.8171 179.6329 -174.9056 3.9102 -179.7728 -0.9176 -4.3086 174.5465 -113.3343 6.614 126.1844 72.001 -168.0507 -48.4803 0.8247 179.6904 -174.8402 4.0254 -179.7708 -0.9199 -4.3692 174.4816 125.975 -113.5584 6.4027 -48.6168 71.8498 -168.1891 177.709 -4.5145 -26.401 154.8283 155.7463 -23.0244 98.4406 -141.5462 -23.0807 -83.8205 36.1927 154.6582 177.6704 -4.4959 -26.0412 155.1925 156.0509 -22.7155 98.3941 -23.1449 -141.6013 -83.8083 154.6527 36.1964 179.9567 -0.3735 -0.26 179.4099 179.8489 -0.1673 0.0634 -179.9529 -58.0823 -178.1677 61.9176 121.7011 1.6157 -118.299 -180.0126 -0.3264 -0.2163 179.47 179.8425 -0.1789 0.0441 -179.9773 -58.2303 -178.3105 61.7765 121.5661 1.4859 -118.4271 0.6038 179.5139 179.6557 -0.0435 0.5998 179.5064 179.6797 -0.0346 -179.7654 0.1247 0.2421 -179.8677 -179.7278 0.2883 0.2648 -179.7191 0.1755 -120.1933 120.5685 -179.8178 59.8134 -59.4248 -179.7893 0.1098 0.2394 -179.8616 -179.7362 0.2851 0.2357 -179.743 120.4023 0.0152 -120.3583 -59.5725 -179.9596 59.6669 179.7881 -0.4983 0.8547 -179.4317 0.5588 -179.3244 179.1984 -0.6849 179.7632 -0.5089 0.7848 -179.4873 0.561 -179.3317 179.258 -0.6347 -62.8193 56.7307 178.0883 178.0818 -62.3682 58.9894 56.7249 176.2748</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.101262"
                                 y3="1.978182"
                                 z3="-0.455077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.105184"
                                 y3="1.962011"
                                 z3="0.525569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.711972"
                                 y3="-2.227914"
                                 z3="0.57955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.715382"
                                 y3="-2.208971"
                                 z3="-0.643297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.521802"
                                 y3="1.533706"
                                 z3="1.891174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.51804"
                                 y3="1.593919"
                                 z3="-1.83301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.326466"
                                 y3="0.953709"
                                 z3="0.434643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.330207"
                                 y3="0.966837"
                                 z3="-0.396297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.04635"
                                 y3="0.210173"
                                 z3="1.15152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.050011"
                                 y3="0.246869"
                                 z3="-1.136755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.463433"
                                 y3="-1.886138"
                                 z3="0.924997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.466903"
                                 y3="-1.855993"
                                 z3="-0.977703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.070018"
                                 y3="-1.209872"
                                 z3="1.204692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-3.073556"
                                 y3="-1.170857"
                                 z3="-1.235481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="6.909375"
                                 y3="-0.118574"
                                 z3="0.057934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-6.913095"
                                 y3="-0.117239"
                                 z3="-0.054615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="0.649641"
                                 y3="1.366576"
                                 z3="1.717541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-0.653389"
                                 y3="1.421085"
                                 z3="-1.664871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.585077"
                                 y3="0.334711"
                                 z3="0.388581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.588768"
                                 y3="0.34655"
                                 z3="-0.370164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.445981"
                                 y3="0.004287"
                                 z3="0.945738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.449648"
                                 y3="0.034447"
                                 z3="-0.937671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.395433"
                                 y3="-0.997192"
                                 z3="0.86019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.398989"
                                 y3="-0.969491"
                                 z3="-0.884331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.136634"
                                 y3="-0.906983"
                                 z3="0.743646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.140253"
                                 y3="-0.882803"
                                 z3="-0.765039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.862461"
                                 y3="0.860657"
                                 z3="-0.042882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.866262"
                                 y3="0.85831"
                                 z3="0.077727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.771101"
                                 y3="-1.461379"
                                 z3="0.522685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.774631"
                                 y3="-1.444491"
                                 z3="-0.562039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.059503"
                                 y3="2.341155"
                                 z3="0.053015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.063407"
                                 y3="2.3413"
                                 z3="0.02984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.259685"
                                 y3="-3.265459"
                                 z3="1.430542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.262916"
                                 y3="-3.218516"
                                 z3="-1.526831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.286464"
                                 y3="0.275958"
                                 z3="-0.352487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.290438"
                                 y3="0.264125"
                                 z3="0.36724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.599497"
                                 y3="-1.884934"
                                 z3="1.028223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.810616"
                                 y3="-0.823594"
                                 z3="1.329454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.806959"
                                 y3="-0.780659"
                                 z3="-1.347967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.603124"
                                 y3="-1.851139"
                                 z3="-1.080748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.783354"
                                 y3="2.953545"
                                 z3="0.93248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.965787"
                                 y3="2.797757"
                                 z3="-0.40801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.235044"
                                 y3="2.393067"
                                 z3="-0.688673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.239735"
                                 y3="2.369277"
                                 z3="0.773652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.786302"
                                 y3="2.981518"
                                 z3="-0.829279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.97007"
                                 y3="2.783113"
                                 z3="0.504362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.838232"
                                 y3="-3.241014"
                                 z3="2.451602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.225144"
                                 y3="-3.807844"
                                 z3="1.454608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.55954"
                                 y3="-3.813198"
                                 z3="0.775442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.838798"
                                 y3="-3.161576"
                                 z3="-2.545495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.228725"
                                 y3="-3.759024"
                                 z3="-1.57078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.564908"
                                 y3="-3.787669"
                                 z3="-0.887909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.293208"
                                 y3="1.330364"
                                 z3="-0.688486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.639339"
                                 y3="-0.364773"
                                 z3="-1.179252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.986223"
                                 y3="0.166201"
                                 z3="0.494297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.987569"
                                 y3="0.191741"
                                 z3="-0.485676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.295298"
                                 y3="1.303747"
                                 z3="0.746547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.64804"
                                 y3="-0.409301"
                                 z3="1.165534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a31 a42" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a34 a50" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a54" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C18H22N12O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">480.2693999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N12O6/c1-23-9-11(25(3)17(33)27(5)13(9)31)19-15(23)29(21-35)7-8-30(22-36)16-20-12-10(24(16)2)14(32)28(6)18(34)26(12)4/h7-8H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,33,34,35,36,25,26,19,20,23,24,27,28,21,22,29,30,13,14,17,18,7,8,11,12,15,16,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,22.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:58O1O1O1O1O1O1NNNNNNN2N2NNN2N2C3C3C3C3C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s5s9;s6s10;s7;s8;s7s9s13;s8s10s14;s11s13s19;s12s14s20;s9;s10s25;s1s15s19;s2s16s20;s3s11s15;s4s12s16;s7;s8;s11;s12;s15;s16;s25;s25;s26;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3108084 0.0400391 0.0376693</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="273">-0.11521 -0.11488 -0.07658 -0.07648 -0.03477 -0.03472 -0.02758 -0.02632 0.04284 0.04911 0.05258 0.05378 0.05712 0.06459 0.06548 0.07137 0.07154 0.07283 0.07766 0.07838 0.08340 0.08971 0.09020 0.09524 0.09679 0.10800 0.10823 0.11045 0.12143 0.12299 0.12765 0.12902 0.13761 0.13895 0.13951 0.14476 0.14656 0.15709 0.15758 0.15892 0.16261 0.16548 0.16656 0.16666 0.17211 0.17314 0.17408 0.17632 0.18489 0.18724 0.19089 0.19392 0.19409 0.19677 0.19911 0.20268 0.20308 0.21287 0.21946 0.22118 0.22872 0.22936 0.23122 0.23202 0.23867 0.24425 0.25051 0.25083 0.25621 0.25900 0.26319 0.26353 0.26971 0.27130 0.27514 0.27982 0.29100 0.29212 0.29540 0.29577 0.29937 0.30331 0.30408 0.31903 0.31976 0.32165 0.32379 0.32744 0.33345 0.33489 0.33740 0.34295 0.35281 0.35337 0.35966 0.36034 0.36581 0.37423 0.37815 0.37964 0.38592 0.38652 0.39859 0.39969 0.40240 0.41242 0.41513 0.42269 0.42866 0.43286 0.44173 0.44430 0.44460 0.45597 0.46536 0.47222 0.48051 0.48344 0.48487 0.49684 0.50354 0.50640 0.51859 0.51871 0.52446 0.52599 0.53965 0.54110 0.55431 0.55627 0.56332 0.57917 0.58049 0.58378 0.60433 0.60566 0.61180 0.61368 0.62067 0.63183 0.64749 0.64877 0.66079 0.67294 0.67427 0.68165 0.69237 0.70235 0.70747 0.70965 0.74279 0.74795 0.74921 0.75372 0.76155 0.77335 0.77944 0.78256 0.79066 0.79791 0.80208 0.80549 0.81510 0.82200 0.82550 0.83408 0.84145 0.85029 0.85267 0.85806 0.86380 0.87378 0.87862 0.88103 0.89178 0.90488 0.91047 0.93061 0.93123 0.93652 0.94176 0.96271 0.96353 0.97739 0.98392 1.00024 1.00914 1.01719 1.02379 1.02992 1.03826 1.05342 1.05344 1.05675 1.06742 1.07426 1.07439 1.09029 1.09282 1.09397 1.09740 1.10373 1.12646 1.13868 1.14220 1.15069 1.15473 1.16401 1.17199 1.21255 1.21830 1.23672 1.24114 1.24955 1.25528 1.26436 1.26601 1.26876 1.29628 1.29773 1.33659 1.40107 1.40427 1.42237 1.42853 1.44653 1.45615 1.49900 1.50963 1.52265 1.52737 1.63451 1.66512 1.66521 1.69037 1.70224 1.70296 22.30686 22.32347 22.38977 22.39271 22.45249 22.45598 22.49509 22.53885 22.53942 22.54600 22.54774 22.55137 22.55336 22.58900 22.59593 22.59611 22.67578 22.67600 31.31890 31.32586 31.44009 31.45103 31.46636 31.46987 31.48295 31.48620 31.49516 31.49701 31.54445 31.55081 41.48211 41.49693 41.53995 41.54038 41.55340 41.55356</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="404">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="404">-18.81712 -18.81712 -18.75901 -18.75901 -18.75694 -18.75694 -14.14447 -14.14446 -14.11018 -14.11016 -14.10349 -14.10348 -14.07469 -14.07469 -14.06472 -14.06472 -14.03222 -14.03222 -10.05089 -10.05089 -10.03594 -10.03594 -10.03136 -10.03136 -10.00192 -10.00192 -9.97961 -9.97952 -9.96809 -9.96808 -9.94395 -9.94395 -9.94106 -9.94106 -9.93398 -9.93398 -1.14194 -1.14043 -1.01513 -1.01512 -0.99834 -0.99830 -0.98702 -0.98628 -0.93408 -0.92638 -0.90547 -0.90446 -0.86965 -0.86965 -0.84677 -0.84666 -0.76419 -0.73972 -0.73940 -0.70161 -0.69006 -0.67941 -0.67790 -0.67546 -0.66039 -0.65711 -0.64125 -0.63339 -0.60445 -0.59959 -0.58708 -0.58402 -0.54928 -0.54051 -0.53951 -0.52412 -0.51202 -0.50377 -0.49579 -0.49531 -0.48616 -0.48341 -0.47915 -0.46952 -0.46531 -0.46232 -0.46040 -0.44868 -0.43573 -0.43537 -0.43204 -0.43134 -0.41783 -0.41640 -0.41556 -0.41546 -0.41488 -0.40698 -0.39422 -0.39409 -0.39024 -0.38771 -0.38266 -0.37920 -0.37880 -0.37144 -0.37035 -0.36594 -0.36580 -0.36505 -0.36201 -0.36181 -0.36180 -0.36097 -0.35896 -0.35129 -0.35019 -0.31655 -0.30780 -0.29335 -0.28190 -0.26856 -0.26818 -0.25781 -0.25677 -0.25614 -0.25326 -0.24370 -0.24358 -0.22978 -0.22977 -0.21058 -0.20993 -0.20662 -0.20446 -0.11521 -0.11488 -0.07658 -0.07648 -0.03477 -0.03472 -0.02758 -0.02632 0.04284 0.04911 0.05258 0.05378 0.05712 0.06459 0.06548 0.07137 0.07154 0.07283 0.07766 0.07838 0.08340 0.08971 0.09020 0.09524 0.09679 0.10800 0.10823 0.11045 0.12143 0.12299 0.12765 0.12902 0.13761 0.13895 0.13951 0.14476 0.14656 0.15709 0.15758 0.15892 0.16261 0.16548 0.16656 0.16666 0.17211 0.17314 0.17408 0.17632 0.18489 0.18724 0.19089 0.19392 0.19409 0.19677 0.19911 0.20268 0.20308 0.21287 0.21946 0.22118 0.22872 0.22936 0.23122 0.23202 0.23867 0.24425 0.25051 0.25083 0.25621 0.25900 0.26319 0.26353 0.26971 0.27130 0.27514 0.27982 0.29100 0.29212 0.29540 0.29577 0.29937 0.30331 0.30408 0.31903 0.31976 0.32165 0.32379 0.32744 0.33345 0.33489 0.33740 0.34295 0.35281 0.35337 0.35966 0.36034 0.36581 0.37423 0.37815 0.37964 0.38592 0.38652 0.39859 0.39969 0.40240 0.41242 0.41513 0.42269 0.42866 0.43286 0.44173 0.44430 0.44460 0.45597 0.46536 0.47222 0.48051 0.48344 0.48487 0.49684 0.50354 0.50640 0.51859 0.51871 0.52446 0.52599 0.53965 0.54110 0.55431 0.55627 0.56332 0.57917 0.58049 0.58378 0.60433 0.60566 0.61180 0.61368 0.62067 0.63183 0.64749 0.64877 0.66079 0.67294 0.67427 0.68165 0.69237 0.70235 0.70747 0.70965 0.74279 0.74795 0.74921 0.75372 0.76155 0.77335 0.77944 0.78256 0.79066 0.79791 0.80208 0.80549 0.81510 0.82200 0.82550 0.83408 0.84145 0.85029 0.85267 0.85806 0.86380 0.87378 0.87862 0.88103 0.89178 0.90488 0.91047 0.93061 0.93123 0.93652 0.94176 0.96271 0.96353 0.97739 0.98392 1.00024 1.00914 1.01719 1.02379 1.02992 1.03826 1.05342 1.05344 1.05675 1.06742 1.07426 1.07439 1.09029 1.09282 1.09397 1.09740 1.10373 1.12646 1.13868 1.14220 1.15069 1.15473 1.16401 1.17199 1.21255 1.21830 1.23672 1.24114 1.24955 1.25528 1.26436 1.26601 1.26876 1.29628 1.29773 1.33659 1.40107 1.40427 1.42237 1.42853 1.44653 1.45615 1.49900 1.50963 1.52265 1.52737 1.63451 1.66512 1.66521 1.69037 1.70224 1.70296 22.30686 22.32347 22.38977 22.39271 22.45249 22.45598 22.49509 22.53885 22.53942 22.54600 22.54774 22.55137 22.55336 22.58900 22.59593 22.59611 22.67578 22.67600 31.31890 31.32586 31.44009 31.45103 31.46636 31.46987 31.48295 31.48620 31.49516 31.49701 31.54445 31.55081 41.48211 41.49693 41.53995 41.54038 41.55340 41.55356</array>
                     <matrix cols="404"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0312 2.0497 -0.0046</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.3071 10.3059 10.0012 -0.0312 2.0497 -0.0046</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.3002 39.6445 -2.3580 -0.1253 138.1584 1.2944 0.9335 0.3094 -0.1394 16.4131</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-32441.3215 -3101.0106 -1346.7259 21.8050 -1434.7334 10.1908 -12.8321 -985.0808 -15.1933 -6376.9980 -5186.8692 -763.9217 -18.8068 -221.2565 8.5607</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.997091"
                                 y3="2.323536"
                                 z3="0.3317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.004111"
                                 y3="2.333748"
                                 z3="-0.251876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.773124"
                                 y3="-2.036543"
                                 z3="0.100222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.774362"
                                 y3="-2.033844"
                                 z3="-0.157166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.799416"
                                 y3="0.996499"
                                 z3="1.853015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.796307"
                                 y3="1.064784"
                                 z3="-1.805353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.229967"
                                 y3="0.929572"
                                 z3="0.776244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.234919"
                                 y3="0.958073"
                                 z3="-0.738704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.016846"
                                 y3="-0.133588"
                                 z3="1.122357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.020556"
                                 y3="-0.091527"
                                 z3="-1.118849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.461669"
                                 y3="-1.840777"
                                 z3="0.451281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.463191"
                                 y3="-1.823992"
                                 z3="-0.501699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.069222"
                                 y3="-1.364193"
                                 z3="0.814947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-3.071529"
                                 y3="-1.333107"
                                 z3="-0.850775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="6.857797"
                                 y3="0.118527"
                                 z3="0.220136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-6.861927"
                                 y3="0.125205"
                                 z3="-0.209318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="0.477266"
                                 y3="1.01773"
                                 z3="1.745551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-0.480453"
                                 y3="1.082366"
                                 z3="-1.697739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.524172"
                                 y3="0.409736"
                                 z3="0.588447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.528535"
                                 y3="0.430901"
                                 z3="-0.567538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.403994"
                                 y3="-0.174982"
                                 z3="0.917846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.407657"
                                 y3="-0.140441"
                                 z3="-0.915662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.382753"
                                 y3="-0.98906"
                                 z3="0.611493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.385437"
                                 y3="-0.966252"
                                 z3="-0.63519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.186081"
                                 y3="-1.297932"
                                 z3="0.729407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.189992"
                                 y3="-1.269925"
                                 z3="-0.769618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.790021"
                                 y3="1.071214"
                                 z3="0.379994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.79535"
                                 y3="1.083815"
                                 z3="-0.338991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.757229"
                                 y3="-1.301903"
                                 z3="0.248663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.759498"
                                 y3="-1.293493"
                                 z3="-0.282421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.875767"
                                 y3="2.365991"
                                 z3="0.7165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.88251"
                                 y3="2.39223"
                                 z3="-0.631765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.278206"
                                 y3="-3.304352"
                                 z3="0.493921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.277744"
                                 y3="-3.28528"
                                 z3="-0.589708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.224316"
                                 y3="0.649367"
                                 z3="0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.229221"
                                 y3="0.647138"
                                 z3="0.026536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.770822"
                                 y3="-2.208216"
                                 z3="0.937445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.721053"
                                 y3="-1.275914"
                                 z3="1.356417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.71699"
                                 y3="-1.224811"
                                 z3="-1.395658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.774993"
                                 y3="-2.171663"
                                 z3="-1.011335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.560376"
                                 y3="2.728274"
                                 z3="1.705678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.771875"
                                 y3="2.911697"
                                 z3="0.385375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.054242"
                                 y3="2.50708"
                                 z3="-0.004727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.063356"
                                 y3="2.511094"
                                 z3="0.096154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.564216"
                                 y3="2.786485"
                                 z3="-1.60769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.780259"
                                 y3="2.926106"
                                 z3="-0.286107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.829916"
                                 y3="-3.600839"
                                 z3="1.456841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.26934"
                                 y3="-3.765972"
                                 z3="0.377603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.612325"
                                 y3="-3.628648"
                                 z3="-0.323581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.831357"
                                 y3="-3.551577"
                                 z3="-1.562298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.267948"
                                 y3="-3.75176"
                                 z3="-0.485371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.609526"
                                 y3="-3.633474"
                                 z3="0.215961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.154812"
                                 y3="1.746575"
                                 z3="0.004643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.617506"
                                 y3="0.290366"
                                 z3="-0.964821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.897251"
                                 y3="0.300227"
                                 z3="0.799928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.900784"
                                 y3="0.324693"
                                 z3="-0.78558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.16076"
                                 y3="1.743938"
                                 z3="0.059098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.623428"
                                 y3="0.2554"
                                 z3="0.97822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a31 a42" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a34 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a35 a54" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                        </bondArray>
                        <formula concise="C18H22N12O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">480.2693999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N12O6/c1-23-9-11(25(3)17(33)27(5)13(9)31)19-15(23)29(21-35)7-8-30(22-36)16-20-12-10(24(16)2)14(32)28(6)18(34)26(12)4/h7-8H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,33,34,35,36,25,26,19,20,23,24,27,28,21,22,29,30,13,14,17,18,7,8,11,12,15,16,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,22.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:58O1O1O1O1O1O1NNNNNNN2N2NNN2N2C3C3C3C3C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s5s9;s6s10;s7;s8;s7s9s13;s8s10s14;s11s13s19;s12s14s20;s9;s10s25;s1s15s19;s2s16s20;s3s11s15;s4s12s16;s7;s8;s11;s12;s15;s16;s25;s25;s26;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3286872 0.0408622 0.0380689</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= 364 365 365 367 368 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 33930 NPrTT= 176350 LenC2= 23888 LenP2D= 71028.</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= 404 RedAO= T EigKep= 1.12D-03 NBF= 404</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</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= 354 355 360 362 362 MxSgAt= 58 MxSgA2= 58.</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">-1804.37227103405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.26960883858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102662195476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1800.47249547079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.797113367793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.28870861274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.816213141956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.11472819252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.826019579783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.09586436564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018863826888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.16026060241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064396236779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17067483604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010414233627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17116469247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000489856425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17127488771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110195247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17128953770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014649985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17123906561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050472088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17116683912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000072226488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17125713912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090299999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17125657166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000567456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17125902190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002450231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17125924796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17125925797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17125926032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17125926084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.17125926098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</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">-1805.17125926</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.798277463693e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.200253303796e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.505813905908e+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=      513162 IEndB=      513162 NGot=   939524096 MDV=   939191195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939191195 LenY=   939027538</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">-9.11560501e-05 -1.07329752e+00 -1.75510645e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011690213 0.073181850 -0.026147406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011690964 0.072320790 0.028479824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054048037 -0.039260477 0.001828593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054044486 -0.039199486 -0.003107015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.117657981 0.011383843 0.014800911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.117651787 0.011866147 -0.014398011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000330221 -0.008189815 0.005835357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000316340 -0.007929197 -0.006093540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022380156 -0.049405340 -0.022095007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022396723 -0.050069495 0.020485203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006296646 0.001142154 0.001853031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006288472 0.001168039 -0.001834837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007817149 0.010067837 -0.002205987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007828073 0.010004743 0.002522306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000899099 -0.006263586 0.001961852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000899291 -0.006197815 -0.002096361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.111762709 0.027003183 0.005069790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.111742741 0.027133666 -0.004198209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001432831 -0.013902223 0.005421950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001440633 -0.013756627 -0.005851772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007661742 -0.007679750 0.002121893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007639078 -0.007659183 -0.002357006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000267732 0.018788653 -0.007361833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000267422 0.018556840 0.007960028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004938185 -0.010161474 0.010712277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004966458 -0.009801495 -0.011028093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010300877 -0.059824344 0.021502474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010303687 -0.059108768 -0.023405211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048278198 0.031667624 -0.000721106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048273124 0.031638413 0.001737868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002938769 0.020735497 -0.007897574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002918192 0.020488166 0.008543563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918517 -0.002162991 0.000679441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001920940 -0.002103800 -0.000742575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001289968 0.001740567 -0.000776203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001250348 0.001664659 0.000926663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000597083 0.010924493 -0.002422779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006167736 0.003049261 -0.004493778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006182962 0.002911962 0.004549953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000603799 0.010841576 0.002767046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193845 -0.003924603 -0.001279885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004703458 -0.008621064 0.004358960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002728139 -0.002675859 0.004540728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002726846 -0.002503093 -0.004605459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193007 -0.003966258 0.001159969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004700154 -0.008510337 -0.004632551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000248499 0.001440701 -0.001120462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002588943 0.006619672 -0.002034879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000254780 0.001030616 -0.000119580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243158 0.001416790 0.001173849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002586948 0.006544596 0.002248592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260618 0.001009106 0.000146387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005581796 -0.004346679 0.002479435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001067024 -0.001001700 0.001325230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001469903 -0.001476721 -0.000095313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001399331 -0.001454064 0.000019185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005565316 -0.004241282 -0.002675581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116601 -0.000943920 -0.001414344</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.117657981</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024292708</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22043469095</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22046324172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028550768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22045554890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007692819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22046358138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008032482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22046380541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22046383532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22046384145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22046384202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22046384219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22046384223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1805.22046384</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.797527251213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.203269353519e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.521363910124e+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=      513162 IEndB=      513162 NGot=   939524096 MDV=   939191195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939191195 LenY=   939027538</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="404">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="404">-18.817083 -18.817028 -18.760101 -18.760051 -18.756568 -18.756520 -14.146562 -14.146512 -14.115017 -14.114871 -14.103801 -14.103719 -14.081035 -14.080986 -14.071323 -14.071272 -14.033649 -14.033590 -10.053315 -10.053266 -10.040414 -10.040290 -10.034986 -10.034935 -10.004564 -10.004501 -9.978747 -9.978662 -9.973664 -9.973597 -9.945671 -9.945559 -9.945138 -9.945097 -9.931398 -9.931358 -1.080443 -1.077505 -1.004080 -1.004015 -0.988954 -0.988805 -0.967029 -0.966962 -0.925948 -0.919413 -0.907424 -0.904042 -0.871796 -0.871742 -0.853616 -0.853485 -0.761650 -0.744239 -0.742625 -0.700537 -0.695125 -0.685049 -0.683244 -0.682364 -0.667312 -0.662109 -0.647312 -0.641069 -0.609491 -0.603708 -0.591527 -0.587706 -0.553746 -0.545641 -0.542287 -0.524886 -0.510838 -0.506063 -0.497938 -0.491051 -0.483546 -0.477280 -0.475523 -0.469733 -0.466094 -0.464406 -0.458687 -0.441049 -0.436288 -0.432558 -0.432222 -0.421191 -0.417766 -0.417482 -0.417401 -0.416614 -0.414649 -0.404584 -0.392987 -0.392661 -0.387730 -0.386334 -0.384568 -0.383955 -0.378250 -0.375378 -0.369193 -0.365259 -0.365195 -0.361173 -0.360998 -0.357920 -0.357682 -0.356382 -0.355406 -0.352743 -0.351825 -0.322738 -0.311237 -0.292543 -0.285014 -0.274409 -0.273666 -0.258169 -0.252159 -0.250997 -0.250942 -0.243986 -0.243869 -0.228311 -0.227788 -0.225584 -0.225223 -0.209296 -0.207982 -0.138490 -0.138153 -0.078824 -0.078637 -0.041356 -0.041117 -0.027066 -0.025964 0.040030 0.045434 0.053513 0.055439 0.056520 0.058397 0.059799 0.060806 0.063652 0.068144 0.068917 0.080544 0.081995 0.086212 0.087619 0.088482 0.095063 0.096217 0.106015 0.110558 0.113661 0.118920 0.124228 0.127747 0.134401 0.134846 0.136485 0.146084 0.146211 0.153170 0.154382 0.156507 0.159702 0.162675 0.164224 0.165736 0.167213 0.169168 0.171838 0.172743 0.175173 0.178960 0.188247 0.191220 0.191310 0.192435 0.194781 0.199117 0.201455 0.203164 0.208240 0.216001 0.220496 0.229279 0.229325 0.230271 0.231878 0.236242 0.245209 0.245924 0.252597 0.254658 0.256069 0.257847 0.261692 0.267617 0.274306 0.281245 0.284495 0.284630 0.290704 0.292351 0.295421 0.298571 0.302560 0.311195 0.312841 0.314008 0.316939 0.319103 0.320587 0.336583 0.339259 0.342987 0.348017 0.348935 0.358312 0.360665 0.362551 0.372017 0.373022 0.382316 0.384630 0.387386 0.395261 0.398218 0.403900 0.405181 0.414260 0.418823 0.429220 0.430527 0.435740 0.436421 0.445093 0.453089 0.453593 0.465276 0.466315 0.471465 0.472921 0.480804 0.487663 0.495857 0.503361 0.506205 0.510516 0.514856 0.524503 0.526705 0.557619 0.558291 0.566253 0.569549 0.580295 0.587451 0.601164 0.604979 0.610746 0.610786 0.619010 0.629983 0.638518 0.650887 0.663993 0.665613 0.675163 0.681069 0.692162 0.696617 0.717521 0.724901 0.742744 0.743879 0.749753 0.757538 0.767798 0.769590 0.772364 0.774160 0.790342 0.800934 0.804165 0.808021 0.814189 0.815590 0.824925 0.836791 0.846334 0.851735 0.853918 0.864420 0.865411 0.878205 0.881386 0.892832 0.895097 0.901613 0.915154 0.916189 0.920104 0.943915 0.949126 0.966498 0.970504 0.974760 0.984604 0.992145 1.011756 1.021044 1.032204 1.033093 1.036405 1.053422 1.053706 1.072333 1.074185 1.077252 1.078827 1.082249 1.092158 1.100840 1.102002 1.111927 1.116556 1.136979 1.141402 1.146138 1.148377 1.161689 1.165468 1.173127 1.180051 1.212494 1.227688 1.240020 1.259464 1.259525 1.260600 1.263957 1.279189 1.286764 1.336522 1.404794 1.411701 1.433246 1.439138 1.444129 1.460976 1.491323 1.498683 1.522418 1.570670 1.641965 1.647419 1.666928 1.667712 1.704157 1.704379 22.298601 22.315292 22.380820 22.385608 22.447799 22.454730 22.499417 22.535098 22.537458 22.542749 22.544427 22.553508 22.553627 22.582266 22.588008 22.590768 22.681859 22.682389 31.302535 31.308219 31.440002 31.450548 31.463743 31.467676 31.482118 31.482895 31.488716 31.489656 31.551254 31.559209 41.455893 41.460242 41.538639 41.539044 41.549490 41.549702</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="404">29.116816 29.116821 29.117451 29.117451 29.117445 29.117446 22.048759 22.048767 22.043742 22.043747 22.045313 22.045308 22.044825 22.044826 22.045687 22.045687 22.046078 22.046083 15.958837 15.958837 15.955514 15.955516 15.956510 15.956516 15.952599 15.952601 15.957597 15.956138 15.951497 15.951497 15.956350 15.956347 15.957080 15.957080 15.956932 15.956931 2.429982 2.477094 1.958127 1.957428 2.139179 2.134505 2.528918 2.528897 2.146174 2.191839 2.184030 2.208019 2.206069 2.206078 2.063437 2.065245 1.647254 1.851937 1.901065 2.006079 1.817886 1.669982 1.586838 1.628524 1.751007 1.712812 1.961211 1.861260 1.738696 1.721612 1.831374 1.776530 1.678033 1.573074 1.584625 1.696936 1.640597 2.092554 1.893666 1.607635 1.408309 1.814800 1.572775 1.680013 1.517279 1.289583 1.607725 1.246192 1.267178 1.576549 1.618225 1.659869 1.738643 1.395957 1.232847 1.585703 1.553704 1.502903 1.821032 1.822320 1.728420 1.738718 1.133699 1.182670 1.935534 1.681880 1.310222 1.491271 1.453853 1.448420 1.381983 1.495797 1.419335 1.699209 1.875067 1.683425 1.712816 1.729665 1.604840 1.748716 1.784344 1.920048 1.955572 1.890147 2.050910 2.340491 2.351452 2.026350 2.017187 2.497214 2.469736 2.526556 2.531067 1.944931 1.977639 2.440535 2.489344 2.134167 2.117598 2.217902 2.225808 2.152045 2.163669 2.330144 2.098458 1.838677 2.407148 2.405413 2.003649 2.205598 2.469254 1.929037 1.856836 1.828997 1.567068 1.465348 1.552101 1.748145 1.540537 1.848364 1.644170 1.847535 1.647288 1.446829 1.740760 1.652740 2.054361 1.673761 1.887737 1.786486 1.432495 1.473163 1.321210 1.667512 1.073158 0.979603 1.267736 1.708180 2.073355 2.004856 1.661370 1.052097 1.119981 1.792649 1.797981 1.723373 1.646302 1.416762 1.842497 1.660996 2.008184 1.466046 1.499998 1.767472 1.536053 1.815185 1.389267 1.460083 1.710882 1.575589 1.545187 1.886899 2.040961 1.976451 1.784315 1.851375 2.096719 1.621500 2.015582 1.981255 1.338699 1.754079 2.065059 1.607347 2.137882 1.786782 1.950245 1.703033 2.235991 2.103922 2.311611 2.528726 2.148418 2.394289 2.560904 2.365175 2.225611 2.081792 2.158770 2.223846 2.009742 2.060713 1.917550 1.735720 1.700043 2.111337 1.664578 2.160228 2.162555 1.738063 2.079012 2.309550 1.821901 1.734996 1.828436 2.698457 2.648453 2.205183 2.872632 2.063501 2.839357 2.907183 2.323780 2.231918 2.041166 2.254246 1.837394 2.621830 2.554197 2.591970 2.740788 2.960643 3.202683 2.489110 2.244411 2.204075 2.427878 2.281222 2.272280 2.257322 2.133556 2.230726 2.258267 2.224107 2.348144 2.366569 2.350100 2.364083 2.244162 2.325653 2.341889 2.398901 2.449461 2.528707 2.603130 2.496206 2.421722 2.488214 2.607994 2.704377 2.679964 2.675065 2.646651 2.674124 2.694212 2.725001 2.601950 2.583794 2.610833 2.913390 2.758908 2.755271 2.873267 2.666360 2.839908 2.745341 2.982939 2.944790 2.696815 2.705979 2.746329 2.843984 2.770733 2.949485 2.638891 2.871132 2.786382 2.771183 2.767739 2.744779 2.646417 2.736837 2.800454 2.726707 2.825078 2.790957 2.560002 2.630430 2.799359 2.857740 2.550898 2.621028 2.788165 2.810770 2.790736 2.714113 2.602400 2.833598 2.723029 2.749689 2.887655 2.870990 2.875765 2.818415 2.914951 3.153925 2.931284 3.064647 2.884555 3.020817 2.985375 2.855229 3.195773 2.924678 3.248788 3.456581 3.933638 3.863397 4.018230 4.052193 4.183015 4.085369 4.257621 3.954073 4.434048 4.213464 4.933426 4.877352 5.187628 5.183917 5.202384 5.201119 57.403511 57.402744 57.402789 57.402920 57.399107 57.398651 57.410681 57.393953 57.394015 57.392825 57.393399 57.394839 57.394928 57.386636 57.400081 57.396224 57.395745 57.395841 80.075072 80.068303 80.070206 80.074897 80.072900 80.074142 80.071539 80.072216 80.072682 80.072652 80.069685 80.068843 105.847339 105.846715 105.844597 105.844547 105.843007 105.843000</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.797527251213D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18037.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T07:27:34.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     </list>
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="404">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="404">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   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O O O N N N N N N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.273112 -0.273124 -0.260445 -0.260398 -0.261251 -0.261404 -0.179421 -0.179676 -0.148498 -0.148072 -0.165161 -0.165100 -0.103996 -0.104330 -0.222041 -0.221990 0.077742 0.077760 0.150816 0.151036 0.252395 0.252534 0.109454 0.109465 -0.404987 -0.404835 0.171273 0.171353 0.209038 0.208988 -0.640513 -0.640412 -0.615810 -0.615861 -0.598656 -0.598691 0.281193 0.266008 0.265921 0.281146 0.261486 0.289121 0.262224 0.262003 0.261545 0.289193 0.247037 0.276190 0.244027 0.247023 0.276232 0.244041 0.270551 0.252551 0.252644 0.252603 0.270570 0.252622</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.30712562e-03 -1.23256554e+00 -2.51788363e-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">-0.0084 -3.1329 -0.0640</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1335</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-255.8289 -210.8148 -211.3713</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0895 4.8351 0.0147</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-29.8239 15.1902 14.6337 -0.0895 4.8351 0.0147</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.9542 29.5847 -1.9117 0.6244 129.7923 1.1201 0.2823 14.7721 -0.7392 -5.5036</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-33214.7199 -3188.0802 -1083.8038 19.0734 -1015.4279 15.6754 -14.6186 -954.5975 -16.8877 -6374.7172 -5099.6851 -733.8204 -19.4971 -293.3119 6.5785</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">-1805.2204638</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.651E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.049E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-22.1733497,11.2935273,10.8798224,-0.0665694,3.5947536,0.0109108</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H22N12O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0033071 -1.2325655 -0.0251788</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="5.99709108"
                        y3="2.3235359"
                        z3="0.33169983">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015668 -0.000018340 -0.000003687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015279 -0.000018368 0.000008548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008347 -0.000000515 -0.000017444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004548 -0.000000858 0.000005253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000033835 -0.000032226 -0.000000585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000042925 -0.000023600 0.000002039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035040 -0.000011219 0.000004801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000035986 -0.000007734 -0.000011733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000064731 0.000016922 -0.000003385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000064109 0.000022760 0.000000994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015621 0.000010724 -0.000016200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016129 0.000011283 0.000008379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002128 0.000017529 0.000021756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001681 0.000018986 -0.000036076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012482 0.000022849 -0.000016853</array>
                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.20" size="3">-0.000019999 -0.000015625 0.000018075</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001230 -0.000020995 -0.000014791</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N12O6/c1-23-9-11(25(3)17(33)27(5)13(9)31)19-15(23)29(21-35)7-8-30(22-36)16-20-12-10(24(16)2)14(32)28(6)18(34)26(12)4/h7-8H2,1-6H3">
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      </module>
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               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236422</scalar>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                  <atom elementType="C"
                        id="a29"
                        x3="6.75723"
                        y3="-1.3019"
                        z3="0.24866"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.7595"
                        y3="-1.29349"
                        z3="-0.28242"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.87577"
                        y3="2.36599"
                        z3="0.7165"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.88251"
                        y3="2.39223"
                        z3="-0.63177"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.27821"
                        y3="-3.30435"
                        z3="0.49392"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.27774"
                        y3="-3.28528"
                        z3="-0.58971"/>
                  <atom elementType="C"
                        id="a35"
                        x3="8.22432"
                        y3="0.64937"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-8.22922"
                        y3="0.64714"
                        z3="0.02654"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.77082"
                        y3="-2.20822"
                        z3="0.93745"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.72105"
                        y3="-1.27591"
                        z3="1.35642"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.71699"
                        y3="-1.22481"
                        z3="-1.39566"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.77499"
                        y3="-2.17166"
                        z3="-1.01134"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.56038"
                        y3="2.72827"
                        z3="1.70568"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.77188"
                        y3="2.9117"
                        z3="0.38538"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.05424"
                        y3="2.50708"
                        z3="-0.00473"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.06336"
                        y3="2.51109"
                        z3="0.09615"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.56422"
                        y3="2.78649"
                        z3="-1.60769"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.78026"
                        y3="2.92611"
                        z3="-0.28611"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.82992"
                        y3="-3.60084"
                        z3="1.45684"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.26934"
                        y3="-3.76597"
                        z3="0.3776"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.61233"
                        y3="-3.62865"
                        z3="-0.32358"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.83136"
                        y3="-3.55158"
                        z3="-1.5623"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.26795"
                        y3="-3.75176"
                        z3="-0.48537"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.60953"
                        y3="-3.63347"
                        z3="0.21596"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.15481"
                        y3="1.74658"
                        z3="0.00464"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.61751"
                        y3="0.29037"
                        z3="-0.96482"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.89725"
                        y3="0.30023"
                        z3="0.79993"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.90078"
                        y3="0.32469"
                        z3="-0.78558"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.16076"
                        y3="1.74394"
                        z3="0.0591"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-8.62343"
                        y3="0.2554"
                        z3="0.97822"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
               </bondArray>
               <formula concise="C18H22N12O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">480.2693999999997</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/C18H22N12O6/c1-23-9-11(25(3)17(33)27(5)13(9)31)19-15(23)29(21-35)7-8-30(22-36)16-20-12-10(24(16)2)14(32)28(6)18(34)26(12)4/h7-8H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,33,34,35,36,25,26,19,20,23,24,27,28,21,22,29,30,13,14,17,18,7,8,11,12,15,16,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,22.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:58O1O1O1O1O1O1NNNNNNN2N2NNN2N2C3C3C3C3C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s5s9;s6s10;s7;s8;s7s9s13;s8s10s14;s11s13s19;s12s14s20;s9;s10s25;s1s15s19;s2s16s20;s3s11s15;s4s12s16;s7;s8;s11;s12;s15;s16;s25;s25;s26;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;/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-11733.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=000236422-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">000236422</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 2 2 2 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000088 0.000028 0.072443 0.022745</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">-4.884357e-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">3908.5818951764</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">952</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">131</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">131</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22N12O6</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="-6.004788"
                                 y3="-2.455212"
                                 z3="-0.092443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.00916"
                                 y3="-2.453994"
                                 z3="0.093463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.767539"
                                 y3="1.907537"
                                 z3="-0.370452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.764528"
                                 y3="1.911997"
                                 z3="0.3681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.678813"
                                 y3="-1.150261"
                                 z3="1.88101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.679369"
                                 y3="-1.162758"
                                 z3="-1.872633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.273454"
                                 y3="-1.067659"
                                 z3="0.549618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.275179"
                                 y3="-1.071586"
                                 z3="-0.548568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.088293"
                                 y3="-0.009476"
                                 z3="1.052933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.088447"
                                 y3="-0.016737"
                                 z3="-1.053611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.483067"
                                 y3="1.706887"
                                 z3="0.124842">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.480403"
                                 y3="1.706977"
                                 z3="-0.126867">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-3.118242"
                                 y3="1.225276"
                                 z3="0.633607">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="1.221009"
                                 z3="-0.635818">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-6.859206"
                                 y3="-0.248929"
                                 z3="-0.225151">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="6.859868"
                                 y3="-0.246187"
                                 z3="0.224625">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-0.588345"
                                 y3="-1.170105"
                                 z3="1.691715">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="0.587904"
                                 y3="-1.181724"
                                 z3="-1.683777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.5536"
                                 y3="-0.545271"
                                 z3="0.287317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.554558"
                                 y3="-0.546834"
                                 z3="-0.286888">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.459553"
                                 y3="0.034764"
                                 z3="0.760687">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.459637"
                                 y3="0.029342"
                                 z3="-0.761308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.415608"
                                 y3="0.853036"
                                 z3="0.340759">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.414424"
                                 y3="0.851162"
                                 z3="-0.342189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.235462"
                                 y3="1.16093"
                                 z3="0.731831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.235832"
                                 y3="1.155995"
                                 z3="-0.740293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.802722"
                                 y3="-1.203736"
                                 z3="-0.011845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.804919"
                                 y3="-1.202915"
                                 z3="0.012286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.762358"
                                 y3="1.170917"
                                 z3="-0.168525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.760644"
                                 y3="1.173444"
                                 z3="0.166818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.91445"
                                 y3="-2.50292"
                                 z3="0.490714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.918352"
                                 y3="-2.507287"
                                 z3="-0.486356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.304448"
                                 y3="3.169674"
                                 z3="0.201518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.299234"
                                 y3="3.169404"
                                 z3="-0.204211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-8.208206"
                                 y3="-0.776615"
                                 z3="-0.540304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="8.209879"
                                 y3="-0.771393"
                                 z3="0.539526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.833402"
                                 y3="2.067795"
                                 z3="0.915901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.6297"
                                 y3="1.129485"
                                 z3="1.415224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.629161"
                                 y3="1.120301"
                                 z3="-1.423734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.834034"
                                 y3="2.061455"
                                 z3="-0.930241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.662597"
                                 y3="-2.880266"
                                 z3="1.4924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.786875"
                                 y3="-3.043668"
                                 z3="0.094589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.048274"
                                 y3="-2.632761"
                                 z3="-0.178508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.054423"
                                 y3="-2.637471"
                                 z3="0.185721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.663652"
                                 y3="-2.886594"
                                 z3="-1.486572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.792766"
                                 y3="-3.046217"
                                 z3="-0.092134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.919071"
                                 y3="3.45145"
                                 z3="1.195585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.286651"
                                 y3="3.632819"
                                 z3="0.029055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.587987"
                                 y3="3.506608"
                                 z3="-0.566619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.915706"
                                 y3="3.450495"
                                 z3="-1.199199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.280173"
                                 y3="3.634433"
                                 z3="-0.029569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.580399"
                                 y3="3.505062"
                                 z3="0.562253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.137831"
                                 y3="-1.873749"
                                 z3="-0.548115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.539247"
                                 y3="-0.402937"
                                 z3="-1.522831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.931374"
                                 y3="-0.439922"
                                 z3="0.220029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.931668"
                                 y3="-0.436392"
                                 z3="-0.222901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.140777"
                                 y3="-1.868578"
                                 z3="0.550861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.541891"
                                 y3="-0.394216"
                                 z3="1.520376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a31 a42" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a33 a48" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a34 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a35 a54" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                        </bondArray>
                        <formula concise="C18H22N12O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">480.2693999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N12O6/c1-23-9-11(25(3)17(33)27(5)13(9)31)19-15(23)29(21-35)7-8-30(22-36)16-20-12-10(24(16)2)14(32)28(6)18(34)26(12)4/h7-8H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,33,34,35,36,25,26,19,20,23,24,27,28,21,22,29,30,13,14,17,18,7,8,11,12,15,16,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,22.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:58O1O1O1O1O1O1NNNNNNN2N2NNN2N2C3C3C3C3C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s5s9;s6s10;s7;s8;s7s9s13;s8s10s14;s11s13s19;s12s14s20;s9;s10s25;s1s15s19;s2s16s20;s3s11s15;s4s12s16;s7;s8;s11;s12;s15;s16;s25;s25;s26;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3286872 0.0408622 0.0380689</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= 33930 NPrTT= 176350 LenC2= 23888 LenP2D= 71028.</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= 404 RedAO= T EigKep= 1.12D-03 NBF= 404</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</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= 354 355 359 361 361 MxSgAt= 58 MxSgA2= 58.</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">-1804.35472139291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.24542130526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.109300087648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1800.62165818598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.623763119275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.24130940669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.619651220709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.19074112471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.949431718022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.18940017634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001340948368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.20655501210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017154835752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22003204642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013477034326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22041176116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000379714739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22043180753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020046368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22044763738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015829846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22046225524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014617867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22041388704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048368204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22047339014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059503105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22046718703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006203115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22047443665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007249620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22047507859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000641942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22047510237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22047510470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22047510534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.22047510539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1805.22047511</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.797527129509e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.203269339617e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.521363896376e+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=      513826 IEndB=      513826 NGot=   402653184 MDV=   402319619</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402319619 LenY=   402155962</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</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= 402652196 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= 570000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.58D-14 1.00D-09 XBig12= 2.08D+03 2.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 1.30D+03 6.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 4.40D+00 1.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 2.23D-03 3.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 6.53D-07 5.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 7.43D-11 5.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 1.05D-14 7.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 868 with 177 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 350.84 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">565.057 0.186 314.973 68.993 -0.075 172.482</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1082.673 0.713 743.999 233.433 -0.196 331.751</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">PT19196.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T08:48:02.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="131">-18.81709 -18.81704 -18.76010 -18.76005 -18.75656 -18.75652 -14.14658 -14.14653 -14.11502 -14.11488 -14.10380 -14.10372 -14.08104 -14.08099 -14.07132 -14.07127 -14.03365 -14.03359 -10.05331 -10.05327 -10.04041 -10.04028 -10.03498 -10.03493 -10.00456 -10.00450 -9.97875 -9.97866 -9.97366 -9.97359 -9.94567 -9.94556 -9.94514 -9.94510 -9.93140 -9.93136 -1.08045 -1.07751 -1.00408 -1.00401 -0.98895 -0.98880 -0.96703 -0.96696 -0.92595 -0.91941 -0.90742 -0.90404 -0.87180 -0.87174 -0.85362 -0.85348 -0.76165 -0.74424 -0.74262 -0.70054 -0.69513 -0.68505 -0.68324 -0.68236 -0.66731 -0.66211 -0.64731 -0.64107 -0.60949 -0.60371 -0.59153 -0.58771 -0.55375 -0.54564 -0.54229 -0.52489 -0.51084 -0.50606 -0.49794 -0.49105 -0.48355 -0.47728 -0.47552 -0.46973 -0.46610 -0.46441 -0.45869 -0.44105 -0.43629 -0.43256 -0.43222 -0.42119 -0.41777 -0.41748 -0.41740 -0.41661 -0.41465 -0.40459 -0.39299 -0.39266 -0.38773 -0.38633 -0.38457 -0.38395 -0.37825 -0.37538 -0.36920 -0.36526 -0.36519 -0.36117 -0.36100 -0.35792 -0.35768 -0.35638 -0.35541 -0.35274 -0.35183 -0.32274 -0.31124 -0.29254 -0.28501 -0.27441 -0.27367 -0.25817 -0.25216 -0.25100 -0.25094 -0.24398 -0.24387 -0.22831 -0.22779 -0.22559 -0.22523 -0.20929 -0.20798</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="273">-0.13849 -0.13816 -0.07882 -0.07864 -0.04136 -0.04112 -0.02706 -0.02596 0.04003 0.04543 0.05351 0.05544 0.05652 0.05839 0.05980 0.06080 0.06365 0.06814 0.06892 0.08054 0.08200 0.08621 0.08762 0.08849 0.09506 0.09621 0.10601 0.11056 0.11366 0.11891 0.12423 0.12775 0.13439 0.13484 0.13648 0.14609 0.14620 0.15317 0.15438 0.15649 0.15968 0.16267 0.16422 0.16573 0.16720 0.16917 0.17181 0.17271 0.17517 0.17895 0.18824 0.19120 0.19130 0.19243 0.19478 0.19911 0.20146 0.20317 0.20824 0.21599 0.22048 0.22926 0.22930 0.23024 0.23187 0.23623 0.24520 0.24592 0.25261 0.25465 0.25605 0.25785 0.26166 0.26761 0.27430 0.28124 0.28450 0.28462 0.29067 0.29235 0.29541 0.29856 0.30255 0.31119 0.31283 0.31400 0.31694 0.31909 0.32060 0.33657 0.33924 0.34297 0.34801 0.34886 0.35831 0.36067 0.36254 0.37202 0.37301 0.38230 0.38461 0.38738 0.39526 0.39823 0.40393 0.40519 0.41427 0.41881 0.42918 0.43050 0.43573 0.43643 0.44512 0.45308 0.45360 0.46528 0.46631 0.47148 0.47294 0.48082 0.48767 0.49588 0.50336 0.50620 0.51052 0.51486 0.52452 0.52672 0.55762 0.55829 0.56626 0.56957 0.58029 0.58746 0.60116 0.60498 0.61075 0.61079 0.61902 0.62998 0.63854 0.65088 0.66398 0.66561 0.67519 0.68108 0.69219 0.69665 0.71753 0.72491 0.74274 0.74389 0.74975 0.75752 0.76781 0.76960 0.77235 0.77414 0.79033 0.80092 0.80418 0.80802 0.81418 0.81557 0.82491 0.83679 0.84632 0.85175 0.85391 0.86440 0.86541 0.87820 0.88139 0.89281 0.89509 0.90163 0.91514 0.91621 0.92011 0.94393 0.94912 0.96650 0.97049 0.97476 0.98461 0.99216 1.01178 1.02104 1.03219 1.03307 1.03641 1.05342 1.05369 1.07234 1.07419 1.07724 1.07881 1.08225 1.09215 1.10083 1.10200 1.11193 1.11656 1.13699 1.14141 1.14613 1.14836 1.16168 1.16545 1.17313 1.18004 1.21247 1.22766 1.24001 1.25946 1.25953 1.26060 1.26395 1.27919 1.28676 1.33651 1.40477 1.41170 1.43326 1.43913 1.44411 1.46095 1.49131 1.49871 1.52241 1.57069 1.64196 1.64743 1.66692 1.66771 1.70416 1.70438 22.29860 22.31529 22.38082 22.38561 22.44780 22.45473 22.49942 22.53510 22.53746 22.54275 22.54443 22.55351 22.55363 22.58227 22.58801 22.59077 22.68186 22.68239 31.30252 31.30821 31.44000 31.45055 31.46374 31.46768 31.48212 31.48289 31.48872 31.48966 31.55126 31.55921 41.45588 41.46023 41.53864 41.53905 41.54949 41.54970</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O O O N N N N N N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.273117 -0.273122 -0.260436 -0.260402 -0.261231 -0.261391 -0.179387 -0.179633 -0.148621 -0.148196 -0.165045 -0.165042 -0.104104 -0.104432 -0.221950 -0.221937 0.077758 0.077779 0.150766 0.150975 0.252628 0.252721 0.109373 0.109404 -0.405030 -0.404841 0.171311 0.171364 0.208903 0.208962 -0.640503 -0.640348 -0.615814 -0.615838 -0.598758 -0.598767 0.281183 0.266036 0.265926 0.281147 0.261483 0.289119 0.262217 0.261991 0.261527 0.289175 0.247028 0.276186 0.244033 0.247008 0.276217 0.244043 0.270577 0.252587 0.252663 0.252615 0.270588 0.252649</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O N N N N N N N N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.273117 -0.273122 -0.260436 -0.260402 -0.261231 -0.261391 -0.179387 -0.179633 -0.148621 -0.148196 -0.165045 -0.165042 -0.104104 -0.104432 -0.221950 -0.221937 0.077758 0.077779 0.150766 0.150975 0.252628 0.252721 0.109373 0.109404 0.142190 0.142232 0.171311 0.171364 0.208903 0.208962 0.172316 0.172344 0.151433 0.151431 0.177069 0.177086</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.48974948e-03 1.23297037e+00 -6.08505673e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.65057119e+02 1.86265931e-01 3.14972576e+02 6.89929572e+01 -7.48730611e-02 1.72481856e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.1637 -2.0426 -0.0009 0.0000 0.0006 2.7879 8.2515 9.8680 20.9085</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
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                               delimiter="|"
                               dictRef="cc:irrep"
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="168">6.1229 9.8666 20.9077 32.4977 33.0508 65.0968 67.2844 82.4396 88.5584 89.5913 97.5992 98.1744 100.5597 101.0440 104.0077 109.6456 117.5634 125.7996 129.6057 130.9030 158.0044 188.9713 195.0669 197.0250 217.5216 228.1272 241.9801 244.5471 248.9032 267.6194 270.4278 285.1675 285.9632 312.0518 312.9810 318.4179 319.3151 323.0333 332.3993 353.8587 354.9419 369.7470 375.9260 383.6464 391.3193 391.6408 397.4535 431.1852 434.3247 452.3846 471.4832 474.5806 505.7972 506.0481 563.2555 589.5997 605.9928 643.8704 644.4704 661.1796 661.2658 686.4436 687.8247 704.7771 704.8341 712.8075 723.1556 727.0150 739.7952 739.8698 747.5090 775.9811 777.1947 838.0698 864.9937 924.1273 941.6466 958.7403 959.7320 960.8892 1001.0535 1023.6605 1029.3090 1050.2323 1050.8724 1073.5041 1076.0327 1118.9939 1129.5967 1129.5971 1131.7740 1131.7869 1132.7784 1133.1229 1182.2616 1186.2026 1193.0885 1195.1292 1219.7660 1228.9712 1230.0487 1231.4898 1265.7942 1266.5794 1278.2592 1286.9493 1299.1072 1299.7716 1325.3802 1326.2124 1349.8868 1352.5600 1367.3182 1373.8480 1393.8132 1398.4311 1415.7638 1415.9113 1426.9050 1427.3360 1427.9447 1435.1229 1451.7654 1452.3293 1466.9526 1467.6309 1473.1845 1473.1975 1475.6750 1475.9436 1478.0910 1478.3816 1480.7502 1480.8123 1485.3551 1485.6407 1503.9756 1504.7882 1508.9799 1509.0841 1576.8756 1577.3762 1614.9257 1616.2684 1642.2216 1644.1077 3006.6135 3006.6673 3014.6125 3014.6768 3015.8319 3015.9681 3040.2031 3040.2261 3096.1317 3096.1451 3107.0931 3107.1203 3107.2104 3114.2684 3120.3330 3120.4601 3134.1428 3134.2052 3139.3628 3139.4809 3141.8861 3141.9191</array>
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</module>
