<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224077</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.81959"
                        y3="-2.57131"
                        z3="-0.66824"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.17977"
                        y3="-3.32705"
                        z3="0.52183"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.25263"
                        y3="3.54971"
                        z3="0.13824"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.8615"
                        y3="2.09815"
                        z3="0.10386"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.41856"
                        y3="-4.47659"
                        z3="-0.18933"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.25881"
                        y3="-2.4824"
                        z3="-0.12052"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.68611"
                        y3="1.7796"
                        z3="0.12184"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.77485"
                        y3="-2.43886"
                        z3="-0.06064"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.68603"
                        y3="2.41398"
                        z3="0.10688"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.32354"
                        y3="-3.2629"
                        z3="-0.14066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8351"
                        y3="-0.79456"
                        z3="0.00693"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.61862"
                        y3="-1.63847"
                        z3="-0.04286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.41663"
                        y3="0.57618"
                        z3="0.06416"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.52737"
                        y3="-0.77331"
                        z3="-0.01145"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.07913"
                        y3="0.65264"
                        z3="0.06084"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.20247"
                        y3="-1.06892"
                        z3="-0.01481"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.31395"
                        y3="1.62652"
                        z3="0.1025"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.45289"
                        y3="-3.01216"
                        z3="-0.10997"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.80964"
                        y3="-1.2831"
                        z3="-0.03509"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.69076"
                        y3="1.30972"
                        z3="0.07135"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.1368"
                        y3="-0.00819"
                        z3="0.00494"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.95297"
                        y3="-2.68705"
                        z3="-0.10617"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.85142"
                        y3="-3.54203"
                        z3="-0.14419"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.10166"
                        y3="1.96296"
                        z3="0.09407"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.72618"
                        y3="2.4962"
                        z3="1.2354"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.83958"
                        y3="1.73203"
                        z3="-1.08215"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.84107"
                        y3="2.54475"
                        z3="0.03528"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.09191"
                        y3="2.77714"
                        z3="1.2001"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.20123"
                        y3="2.02664"
                        z3="-1.10462"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.3043"
                        y3="2.83599"
                        z3="-0.00208"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.9755"
                        y3="2.67383"
                        z3="0.15153"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.30656"
                        y3="-3.7012"
                        z3="-0.12284"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.70062"
                        y3="-0.64107"
                        z3="0.00115"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.21937"
                        y3="-0.22624"
                        z3="-0.03645"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.0014"
                        y3="-4.62908"
                        z3="-0.19669"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.14565"
                        y3="2.69099"
                        z3="2.13684"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.34786"
                        y3="1.3450"
                        z3="-1.97299"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.57758"
                        y3="3.18406"
                        z3="2.08694"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.77512"
                        y3="1.85115"
                        z3="-2.01458"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.88952"
                        y3="1.90934"
                        z3="-0.10718"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.66356"
                        y3="3.33942"
                        z3="0.90523"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.56744"
                        y3="3.48291"
                        z3="-0.85161"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
               </bondArray>
               <formula concise="C20H12N4O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2371999999997</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/C20H12N4O6/c1-11-2-4-12(5-3-11)21-20-16-8-13(22(25)26)6-7-15(16)19-17(20)9-14(23(27)28)10-18(19)24(29)30/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,23,18,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(2,3)(4,5)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;;s25s27;s26s27;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17283.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=000224077.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000224077</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 4 5 6 7 7 8 9 10 11 11 11 12 12 13 13 14 14 16 17 17 18 18 19 19 20 21 22 23 24 24 25 25 26 26 27 27 27 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 8 9 9 10 10 15 24 16 20 22 12 13 16 14 18 15 17 15 19 21 20 31 23 32 22 33 21 34 23 35 25 26 28 36 29 37 28 29 30 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2158 1.2175 1.216 1.2172 1.2184 1.2183 1.2815 1.4276 1.4854 1.487 1.487 1.4814 1.4343 1.3948 1.4362 1.3853 1.4977 1.382 1.4965 1.3801 1.4137 1.4131 1.1017 1.4082 1.0971 1.413 1.0988 1.3929 1.1051 1.3949 1.0986 1.4061 1.4076 1.3948 1.0898 1.3933 1.0887 1.4043 1.4061 1.4924 1.0899 1.09 1.101 1.098 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">15 1 1 2 3 3 4 5 5 6 12 12 13 11 11 14 11 11 15 12 12 15 7 7 13 8 8 11 13 13 20 12 12 23 14 14 22 9 9 17 16 16 20 10 10 19 18 18 22 7 7 25 24 24 28 24 24 29 28 28 29 25 25 27 26 26 27 27 27 27 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">24 2 16 16 4 20 20 6 22 22 13 16 16 14 18 18 15 17 17 15 19 19 13 14 14 11 21 21 20 31 31 23 32 32 22 33 33 17 21 21 20 34 34 19 23 23 22 35 35 25 26 26 28 36 36 29 37 37 29 30 30 27 38 38 27 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">125.5681 125.4236 116.5517 118.0155 125.9167 117.1062 116.9769 125.3784 117.2944 117.3271 107.829 133.8246 118.3347 108.1392 131.6657 120.195 109.8812 122.5472 127.5691 109.6364 121.2291 129.1313 121.1868 134.2982 104.513 124.0317 115.9608 120.0074 117.4917 121.6178 120.8901 119.0189 122.0232 118.952 117.5241 122.4791 119.9967 119.019 119.3029 121.6779 119.9306 119.9258 120.1432 118.6475 119.3309 122.0216 120.0079 119.9943 119.9973 118.2501 120.9962 120.5079 119.3907 120.1741 120.4348 119.413 120.3519 120.2244 119.3829 120.7649 119.8518 120.6657 119.4015 119.9326 120.6324 119.5989 119.7685 111.0558 112.9277 111.6371 106.9084 107.1081 106.877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">24 24 15 15 1 1 2 2 3 3 4 4 5 5 6 6 13 13 16 16 12 12 16 16 12 12 13 13 11 11 18 18 11 11 14 14 11 11 17 17 11 11 15 15 12 12 19 19 12 12 15 15 8 8 11 11 13 13 31 31 12 12 32 32 14 14 33 33 9 9 17 17 10 10 19 19 7 7 26 26 7 7 25 25 24 24 36 36 24 24 37 37 29 29 30 30 28 28 30 30 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">15 15 24 24 16 16 16 16 20 20 20 20 22 22 22 22 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 15 15 15 15 17 17 17 17 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">13 14 25 26 11 21 11 21 17 21 17 21 19 23 19 23 14 18 14 18 15 17 15 17 8 21 8 21 15 19 15 19 23 32 23 32 7 14 7 14 20 31 20 31 7 13 7 13 22 33 22 33 20 34 20 34 9 21 9 21 22 35 22 35 10 23 10 23 16 34 16 34 18 35 18 35 28 36 28 36 29 37 29 37 27 38 27 38 27 39 27 39 25 38 25 38 26 39 26 39 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">178.476 -2.1192 115.3889 -70.2791 146.9606 -32.9519 -34.0758 146.0117 -1.2461 178.5937 178.6515 -1.5087 -179.3309 0.6489 0.8056 -179.2146 -0.1676 179.7805 -178.8624 1.0856 0.3256 -179.1381 179.2559 -0.2078 -1.9979 177.9112 179.4137 -0.6772 -0.0542 -179.4705 179.9908 0.5745 179.9443 0.8364 -0.1128 -179.2208 179.2112 -0.3487 -1.3591 179.081 0.5537 -179.6825 -178.81 0.9538 -179.2321 0.2418 0.1244 179.5984 -0.6781 179.195 -179.9694 -0.0963 -178.8843 1.3611 1.1995 -178.5551 179.8172 -0.0187 0.0515 -179.7843 -0.2056 -179.9565 178.9301 -0.8208 -179.6647 0.3562 0.4589 -179.5202 179.3127 -0.9332 -0.8519 178.9022 -179.8924 -0.1415 0.0866 179.8375 175.3201 -4.4428 0.9593 -178.8036 -174.7182 4.0941 -0.5138 178.2985 -0.6177 179.5809 179.1446 -0.6568 -0.279 179.8605 -179.0928 1.0466 -0.1615 179.6389 179.5891 -0.6106 0.6158 -179.5239 -179.1371 0.7232 -113.3819 6.6993 127.1572 66.3675 -173.5513 -53.0935</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>
                  </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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 20910 NPrTT= 110412 LenC2= 16564 LenP2D= 51249.</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= 324 RedAO= T EigKep= 1.21D-04 NBF= 324</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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 18 out of a maximum of 234</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00539 0.00541 0.00623 0.00863 0.00941 0.01088 0.01446 0.01547 0.01558 0.01587 0.01609 0.01682 0.01706 0.01735 0.01794 0.01919 0.02005 0.02020 0.02032 0.02040 0.02063 0.02069 0.02073 0.02094 0.02096 0.02106 0.02111 0.02126 0.02148 0.02156 0.02180 0.02196 0.03296 0.05413 0.07161 0.07286 0.09303 0.09656 0.09802 0.14988 0.15717 0.15967 0.15989 0.15999 0.16000 0.16000 0.16002 0.16009 0.16033 0.16047 0.16056 0.19637 0.21183 0.22229 0.22514 0.23006 0.23494 0.23578 0.23649 0.24406 0.24670 0.24897 0.24962 0.24996 0.24998 0.24999 0.25000 0.25005 0.25031 0.25078 0.25094 0.25458 0.27055 0.29898 0.30443 0.31040 0.32742 0.33165 0.33384 0.33541 0.33583 0.33716 0.33759 0.33795 0.33831 0.33920 0.34014 0.34232 0.34807 0.34819 0.34840 0.35014 0.35901 0.37131 0.37589 0.40241 0.40976 0.41335 0.41508 0.42521 0.42991 0.43879 0.44502 0.44593 0.44990 0.45268 0.45737 0.46439 0.46904 0.47903 0.48349 0.51046 0.63053 0.73646 0.76386 0.96062 0.96404 0.96842 0.97492 0.97630</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.96303748D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00082294 0.00000067</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="224">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="224">2.43397 2.43755 2.43645 2.43660 2.43741 2.44042 2.48222 2.65899 2.80992 2.80940 2.80940 2.80957 2.71544 2.69055 2.73016 2.67442 2.80937 2.64432 2.82158 2.65640 2.66871 2.66352 2.06477 2.66358 2.05787 2.66512 2.06204 2.65694 2.06516 2.66940 2.06532 2.69184 2.69958 2.65928 2.06804 2.65534 2.07037 2.68454 2.68958 2.86415 2.07107 2.07202 2.09172 2.08422 2.08948 2.23599 2.16250 2.05395 2.06636 2.17496 2.05112 2.05710 2.16861 2.05777 2.05681 1.87067 2.38247 2.02948 1.88991 2.30617 2.08705 1.92594 2.15803 2.19873 1.90433 2.11027 2.26649 2.09054 2.35820 1.83346 2.16588 1.99809 2.11921 2.04717 2.11242 2.12356 2.08855 2.10612 2.08822 2.05517 2.14379 2.08423 2.08241 2.07080 2.12995 2.08198 2.10003 2.10117 2.06704 2.07660 2.13954 2.08504 2.11664 2.08136 2.04565 2.16123 2.07032 2.10142 2.06711 2.11452 2.09774 2.09046 2.09360 2.05793 2.11848 2.10671 2.11677 2.08302 2.08321 2.11987 2.08022 2.08309 1.93714 1.94889 1.94436 1.87939 1.86567 1.88486 2.97923 -0.21786 2.50147 -0.75928 2.67585 -0.47032 -0.49386 2.64315 -0.00543 3.12935 3.13719 -0.01121 -3.11872 0.02676 0.02587 -3.11184 0.02841 -3.10146 -3.07367 0.07965 -0.02775 -3.13788 3.08351 -0.02661 -0.04079 3.10569 -3.14028 0.00620 -0.01847 -3.09719 3.11313 0.03440 3.12416 0.00860 -0.00464 -3.12019 3.11750 0.01645 -0.05647 3.12567 0.01847 -3.13131 -3.08666 0.04675 -3.08999 0.00172 -0.01868 3.07303 -0.03476 3.10451 -3.09893 0.04033 -3.11628 0.02304 0.02086 -3.12299 -3.13791 0.01074 0.01192 -3.12261 -0.02298 3.13704 3.09284 -0.03032 -3.13109 0.00647 0.01275 -3.13288 3.11857 -0.02076 -0.03003 3.11383 -3.12300 0.00054 0.02265 -3.13700 3.10014 -0.05858 0.07128 -3.08744 -3.05494 0.03009 -0.03407 3.05096 -0.05410 3.10830 3.10509 -0.01569 -0.02137 3.12213 -3.10629 0.03721 -0.00149 3.11929 -3.13120 -0.01042 0.03929 -3.10421 -3.11410 0.02558 -1.98702 0.11018 2.21933 1.16679 -3.01920 -0.91005</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="224">0.00005 0.00007 0.00005 0.00007 0.00006 0.00003 -0.00004 0.00025 -0.00018 -0.00018 -0.00013 0.00000 -0.00005 0.00001 -0.00004 -0.00002 0.00003 -0.00007 -0.00002 -0.00009 -0.00005 0.00007 0.00003 -0.00007 0.00004 0.00005 0.00006 0.00001 0.00004 0.00007 0.00003 -0.00016 -0.00002 0.00007 -0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00055 -0.00010 0.00014 -0.00003 -0.00008 0.00006 0.00002 -0.00012 0.00002 0.00010 -0.00001 -0.00009 0.00011 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00004 -0.00008 -0.00004 0.00002 0.00013 -0.00015 0.00004 0.00002 -0.00007 -0.00004 0.00009 -0.00006 0.00005 -0.00005 0.00000 0.00007 0.00004 -0.00011 0.00014 -0.00002 -0.00012 0.00005 0.00006 -0.00011 0.00006 -0.00001 -0.00006 0.00020 -0.00037 0.00018 -0.00011 0.00022 -0.00011 -0.00006 -0.00003 0.00009 0.00007 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00136 -0.00086 -0.00112 -0.00099 -0.00176 -0.00196 -0.00156 -0.00176 -0.00010 -0.00016 -0.00002 -0.00009 -0.00008 0.00002 -0.00019 -0.00010 0.00009 0.00037 -0.00023 0.00005 -0.00095 -0.00012 -0.00071 0.00013 -0.00024 -0.00003 -0.00058 -0.00037 0.00079 0.00037 0.00055 0.00014 -0.00024 -0.00006 0.00006 0.00024 -0.00022 0.00140 -0.00108 0.00054 0.00013 -0.00030 0.00109 0.00067 0.00067 -0.00132 0.00114 -0.00085 -0.00022 0.00018 -0.00073 -0.00033 0.00054 0.00026 0.00035 0.00007 -0.00023 -0.00016 0.00020 0.00027 -0.00017 -0.00001 -0.00034 -0.00017 0.00020 0.00011 -0.00018 -0.00028 -0.00001 0.00027 -0.00008 0.00020 -0.00001 -0.00017 0.00009 -0.00007 -0.00018 -0.00019 -0.00027 -0.00027 0.00007 0.00009 0.00020 0.00023 0.00016 0.00010 0.00016 0.00010 -0.00004 0.00002 -0.00006 0.00000 0.00001 0.00007 -0.00003 0.00003 -0.00007 -0.00013 -0.00003 -0.00009 -0.00009 -0.00009 -0.00012 -0.00013 -0.00013 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="224">0.00009 -0.00001 0.00011 0.00007 0.00009 0.00013 0.00005 -0.00008 0.00028 0.00011 0.00010 0.00014 0.00017 0.00020 0.00006 0.00010 0.00001 0.00010 0.00006 0.00022 0.00028 -0.00014 -0.00005 0.00012 -0.00011 -0.00002 -0.00011 0.00010 -0.00016 -0.00004 -0.00006 0.00011 0.00003 -0.00005 0.00000 0.00006 -0.00002 0.00012 -0.00006 0.00009 -0.00002 -0.00002 -0.00007 -0.00008 -0.00008 0.00048 -0.00028 0.00013 0.00014 0.00000 -0.00001 0.00001 0.00006 0.00003 -0.00009 -0.00019 0.00033 -0.00013 0.00013 -0.00003 -0.00010 0.00011 0.00006 -0.00017 -0.00005 0.00001 0.00006 -0.00006 0.00005 -0.00001 -0.00005 0.00000 0.00004 0.00003 -0.00007 0.00005 0.00009 -0.00030 0.00020 0.00000 0.00003 -0.00003 -0.00006 -0.00003 0.00009 -0.00009 0.00010 -0.00001 0.00001 -0.00005 0.00004 -0.00004 0.00018 -0.00014 0.00007 0.00007 -0.00011 0.00001 -0.00012 0.00011 0.00009 -0.00001 -0.00010 -0.00009 -0.00002 0.00011 0.00008 -0.00010 0.00001 0.00001 -0.00010 0.00008 -0.00005 0.00005 -0.00002 0.00000 0.00001 0.00002 0.00045 0.00006 0.00070 0.00094 0.00229 0.00191 0.00192 0.00154 0.00018 0.00026 -0.00016 -0.00007 0.00054 0.00054 0.00003 0.00003 -0.00013 0.00004 -0.00054 -0.00037 -0.00032 -0.00041 0.00000 -0.00009 0.00054 0.00094 0.00010 0.00050 0.00053 0.00019 0.00038 0.00005 -0.00024 -0.00006 -0.00006 0.00013 0.00035 0.00063 0.00045 0.00073 -0.00024 -0.00009 -0.00035 -0.00020 -0.00036 -0.00071 0.00001 -0.00034 -0.00007 0.00002 -0.00048 -0.00039 -0.00021 -0.00007 -0.00058 -0.00043 0.00026 0.00017 0.00010 0.00002 0.00009 -0.00007 -0.00010 -0.00026 0.00011 0.00011 0.00002 0.00002 0.00014 0.00000 0.00023 0.00008 -0.00012 0.00004 -0.00012 0.00004 0.00005 0.00024 -0.00019 0.00000 0.00010 -0.00031 0.00036 -0.00005 0.00000 -0.00010 -0.00020 -0.00030 -0.00034 -0.00054 0.00006 -0.00014 0.00002 0.00012 -0.00011 -0.00001 0.00015 0.00035 0.00028 0.00048 0.00039 0.00039 0.00043 0.00026 0.00025 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="224">0.00014 0.00006 0.00016 0.00014 0.00014 0.00016 0.00000 0.00016 0.00009 -0.00007 -0.00003 0.00014 0.00013 0.00021 0.00001 0.00008 0.00004 0.00003 0.00004 0.00013 0.00024 -0.00008 -0.00002 0.00005 -0.00007 0.00003 -0.00005 0.00011 -0.00012 0.00003 -0.00003 -0.00005 0.00001 0.00002 -0.00001 0.00006 -0.00003 0.00008 -0.00006 0.00008 -0.00002 -0.00002 -0.00005 -0.00006 -0.00006 -0.00007 -0.00038 0.00027 0.00011 -0.00008 0.00006 0.00003 -0.00006 0.00004 0.00002 -0.00020 0.00024 -0.00002 0.00012 -0.00006 -0.00007 0.00012 0.00003 -0.00017 -0.00002 0.00000 0.00006 -0.00002 -0.00003 -0.00005 -0.00003 0.00013 -0.00011 0.00007 -0.00005 -0.00002 0.00005 -0.00021 0.00015 0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00005 0.00007 -0.00013 0.00006 0.00001 -0.00006 0.00002 0.00017 -0.00020 0.00027 -0.00030 0.00006 -0.00010 0.00010 0.00000 0.00003 -0.00004 -0.00001 -0.00002 -0.00006 0.00008 0.00009 -0.00009 0.00001 -0.00005 -0.00005 0.00010 -0.00005 0.00005 -0.00001 0.00000 0.00003 -0.00001 0.00181 -0.00080 -0.00042 -0.00005 0.00053 -0.00005 0.00036 -0.00022 0.00008 0.00010 -0.00018 -0.00017 0.00046 0.00056 -0.00016 -0.00007 -0.00004 0.00041 -0.00077 -0.00033 -0.00127 -0.00053 -0.00070 0.00004 0.00030 0.00091 -0.00048 0.00013 0.00131 0.00056 0.00094 0.00019 -0.00048 -0.00012 0.00000 0.00036 0.00013 0.00203 -0.00063 0.00127 -0.00011 -0.00039 0.00074 0.00047 0.00032 -0.00202 0.00115 -0.00119 -0.00029 0.00020 -0.00121 -0.00072 0.00033 0.00020 -0.00023 -0.00036 0.00003 0.00001 0.00031 0.00029 -0.00008 -0.00008 -0.00044 -0.00043 0.00031 0.00021 -0.00016 -0.00026 0.00014 0.00027 0.00015 0.00029 -0.00013 -0.00013 -0.00003 -0.00003 -0.00013 0.00006 -0.00045 -0.00026 0.00017 -0.00021 0.00056 0.00017 0.00016 0.00000 -0.00003 -0.00019 -0.00038 -0.00053 0.00001 -0.00014 0.00003 0.00019 -0.00014 0.00002 0.00008 0.00022 0.00025 0.00040 0.00031 0.00030 0.00031 0.00013 0.00012 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="224">2.43411 2.43761 2.43661 2.43674 2.43755 2.44058 2.48222 2.65916 2.81001 2.80933 2.80937 2.80971 2.71556 2.69076 2.73017 2.67449 2.80941 2.64435 2.82161 2.65653 2.66895 2.66344 2.06475 2.66363 2.05780 2.66515 2.06198 2.65705 2.06504 2.66943 2.06529 2.69179 2.69958 2.65930 2.06803 2.65540 2.07034 2.68462 2.68952 2.86423 2.07105 2.07200 2.09166 2.08416 2.08942 2.23592 2.16212 2.05422 2.06646 2.17488 2.05118 2.05713 2.16855 2.05781 2.05682 1.87047 2.38271 2.02946 1.89003 2.30611 2.08699 1.92606 2.15806 2.19856 1.90432 2.11028 2.26655 2.09053 2.35817 1.83342 2.16585 1.99822 2.11910 2.04724 2.11237 2.12354 2.08860 2.10591 2.08837 2.05521 2.14377 2.08420 2.08242 2.07082 2.12993 2.08204 2.10010 2.10104 2.06709 2.07661 2.13948 2.08506 2.11681 2.08117 2.04592 2.16094 2.07039 2.10132 2.06721 2.11452 2.09777 2.09042 2.09359 2.05792 2.11842 2.10679 2.11686 2.08292 2.08322 2.11982 2.08017 2.08319 1.93709 1.94894 1.94435 1.87939 1.86570 1.88485 2.98104 -0.21866 2.50105 -0.75933 2.67638 -0.47037 -0.49351 2.64293 -0.00535 3.12945 3.13701 -0.01138 -3.11825 0.02732 0.02570 -3.11191 0.02837 -3.10105 -3.07444 0.07932 -0.02903 -3.13841 3.08281 -0.02657 -0.04049 3.10660 -3.14076 0.00633 -0.01715 -3.09663 3.11407 0.03459 3.12368 0.00848 -0.00463 -3.11983 3.11763 0.01848 -0.05710 3.12694 0.01836 -3.13169 -3.08592 0.04722 -3.08968 -0.00030 -0.01753 3.07184 -0.03505 3.10471 -3.10014 0.03961 -3.11595 0.02324 0.02063 -3.12336 -3.13788 0.01075 0.01223 -3.12233 -0.02307 3.13696 3.09240 -0.03076 -3.13078 0.00668 0.01259 -3.13314 3.11871 -0.02049 -0.02988 3.11411 -3.12313 0.00041 0.02262 -3.13703 3.10001 -0.05852 0.07083 -3.08771 -3.05476 0.02988 -0.03351 3.05113 -0.05394 3.10830 3.10506 -0.01588 -0.02175 3.12160 -3.10628 0.03707 -0.00146 3.11948 -3.13135 -0.01041 0.03937 -3.10399 -3.11385 0.02598 -1.98671 0.11048 2.21964 1.16691 -3.01908 -0.90992</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">0.000141 0.000033 0.003621 0.000823</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.574941e-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 4 5 6 7 7 8 9 10 11 11 11 12 12 13 13 14 14 16 17 17 18 18 19 19 20 21 22 23 24 24 25 25 26 26 27 27 27 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 8 9 9 10 10 15 24 16 20 22 12 13 16 14 18 15 17 15 19 21 20 31 23 32 22 33 21 34 23 35 25 26 28 36 29 37 28 29 30 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.288 1.2899 1.2893 1.2894 1.2898 1.2914 1.3135 1.4071 1.4869 1.4867 1.4867 1.4868 1.4369 1.4238 1.4447 1.4152 1.4867 1.3993 1.4931 1.4057 1.4122 1.4095 1.0926 1.4095 1.089 1.4103 1.0912 1.406 1.0928 1.4126 1.0929 1.4245 1.4286 1.4072 1.0944 1.4051 1.0956 1.4206 1.4233 1.5156 1.096 1.0965 1.1069 1.1029 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">15 1 1 2 3 3 4 5 5 6 12 12 13 11 11 14 11 11 15 12 12 15 7 7 13 8 8 11 13 13 20 12 12 23 14 14 22 9 9 17 16 16 20 10 10 19 18 18 22 7 7 25 24 24 28 24 24 29 28 28 29 25 25 27 26 26 27 27 27 27 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">24 2 16 16 4 20 20 6 22 22 13 16 16 14 18 18 15 17 17 15 19 19 13 14 14 11 21 21 20 31 31 23 32 32 22 33 33 17 21 21 20 34 34 19 23 23 22 35 35 25 26 26 28 36 36 29 37 37 29 30 30 27 38 38 27 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">128.1127 123.9024 117.6828 118.3935 124.6162 117.5206 117.8632 124.2521 117.9013 117.8464 107.1816 136.5053 116.2804 108.2836 132.1338 119.5794 110.3484 123.6461 125.9781 109.1102 120.9098 129.8604 119.7794 135.1149 105.0497 124.0957 114.482 121.4218 117.2944 121.0329 121.671 119.6652 120.6717 119.6464 117.7523 122.8301 119.4174 119.3133 118.6481 122.0374 119.2889 120.3227 120.3882 118.4326 118.9803 122.5867 119.464 121.2745 119.2532 117.2071 123.8296 118.6208 120.4025 118.4368 121.1533 120.1916 119.7744 119.9546 117.9109 121.3797 120.7058 121.2821 119.348 119.3593 121.4598 119.188 119.3521 110.9901 111.6633 111.4036 107.6814 106.895 107.9947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">24 24 15 15 1 1 2 2 3 3 4 4 5 5 6 6 13 13 16 16 12 12 16 16 12 12 13 13 11 11 18 18 11 11 14 14 11 11 17 17 11 11 15 15 12 12 19 19 12 12 15 15 8 8 11 11 13 13 31 31 12 12 32 32 14 14 33 33 9 9 17 17 10 10 19 19 7 7 26 26 7 7 25 25 24 24 36 36 24 24 37 37 29 29 30 30 28 28 30 30 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">15 15 24 24 16 16 16 16 20 20 20 20 22 22 22 22 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 15 15 15 15 17 17 17 17 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">13 14 25 26 11 21 11 21 17 21 17 21 19 23 19 23 14 18 14 18 15 17 15 17 8 21 8 21 15 19 15 19 23 32 23 32 7 14 7 14 20 31 20 31 7 13 7 13 22 33 22 33 20 34 20 34 9 21 9 21 22 35 22 35 10 23 10 23 16 34 16 34 18 35 18 35 28 36 28 36 29 37 29 37 27 38 27 38 27 39 27 39 25 38 25 38 26 39 26 39 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">170.6975 -12.4825 143.3235 -43.5035 153.315 -26.9474 -28.2963 151.4412 -0.311 179.2986 179.7479 -0.6425 -178.6894 1.5331 1.482 -178.2955 1.6277 -177.7005 -176.1084 4.5633 -1.5901 -179.7871 176.6722 -1.5247 -2.3371 177.9428 -179.9248 0.3551 -1.058 -177.456 178.3691 1.9712 179.0009 0.4927 -0.2656 -178.7738 178.6194 0.9426 -3.2354 179.0878 1.0583 -179.4106 -176.8526 2.6785 -177.0436 0.0986 -1.0704 176.0718 -1.9913 177.8754 -177.5559 2.3109 -178.5499 1.3203 1.1954 -178.9343 -179.7889 0.6152 0.6832 -178.9127 -1.3168 179.739 177.2068 -1.7374 -179.3983 0.3708 0.7303 -179.5007 178.6809 -1.1893 -1.7207 178.4092 -178.9346 0.0311 1.2975 -179.7367 177.625 -3.3564 4.084 -176.8974 -175.0349 1.7242 -1.9522 174.8069 -3.0997 178.0926 177.9087 -0.899 -1.2241 178.885 -177.9773 2.1318 -0.0855 178.722 -179.4047 -0.5971 2.2511 -177.8582 -178.4249 1.4658 -113.8477 6.313 127.1584 66.852 -172.9872</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.819594"
                                 y3="-2.57131"
                                 z3="-0.668239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.179766"
                                 y3="-3.327048"
                                 z3="0.521826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.252631"
                                 y3="3.549714"
                                 z3="0.13824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.861498"
                                 y3="2.09815"
                                 z3="0.103864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.418556"
                                 y3="-4.47659"
                                 z3="-0.189332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.258806"
                                 y3="-2.482395"
                                 z3="-0.120518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.686111"
                                 y3="1.779595"
                                 z3="0.121838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.774847"
                                 y3="-2.438859"
                                 z3="-0.060639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.686031"
                                 y3="2.413977"
                                 z3="0.106884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.323544"
                                 y3="-3.262905"
                                 z3="-0.140664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.835101"
                                 y3="-0.794562"
                                 z3="0.006925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.618616"
                                 y3="-1.638474"
                                 z3="-0.042864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.416628"
                                 y3="0.57618"
                                 z3="0.064164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.527366"
                                 y3="-0.773311"
                                 z3="-0.011445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.079127"
                                 y3="0.652639"
                                 z3="0.060837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.202468"
                                 y3="-1.068924"
                                 z3="-0.014807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.313954"
                                 y3="1.626517"
                                 z3="0.102503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.452887"
                                 y3="-3.012161"
                                 z3="-0.10997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.809636"
                                 y3="-1.283101"
                                 z3="-0.035091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.690763"
                                 y3="1.309719"
                                 z3="0.071348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.136799"
                                 y3="-0.008193"
                                 z3="0.004935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.952972"
                                 y3="-2.687053"
                                 z3="-0.10617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.851418"
                                 y3="-3.542029"
                                 z3="-0.144185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.101658"
                                 y3="1.962956"
                                 z3="0.09407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.72618"
                                 y3="2.496201"
                                 z3="1.235399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.839584"
                                 y3="1.732034"
                                 z3="-1.082155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.841072"
                                 y3="2.544746"
                                 z3="0.035277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.091908"
                                 y3="2.77714"
                                 z3="1.200101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.201234"
                                 y3="2.026643"
                                 z3="-1.104616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.304303"
                                 y3="2.835993"
                                 z3="-0.002078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.975504"
                                 y3="2.673827"
                                 z3="0.151525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.30656"
                                 y3="-3.701199"
                                 z3="-0.12284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.70062"
                                 y3="-0.641069"
                                 z3="0.001152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.219366"
                                 y3="-0.226241"
                                 z3="-0.036454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.001404"
                                 y3="-4.629079"
                                 z3="-0.196691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.145649"
                                 y3="2.69099"
                                 z3="2.136841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.347858"
                                 y3="1.345004"
                                 z3="-1.972988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.577576"
                                 y3="3.184063"
                                 z3="2.086943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.775117"
                                 y3="1.851149"
                                 z3="-2.014577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.889517"
                                 y3="1.909337"
                                 z3="-0.107175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.663557"
                                 y3="3.339417"
                                 z3="0.905233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.56744"
                                 y3="3.482911"
                                 z3="-0.851608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                        </bondArray>
                        <formula concise="C20H12N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.2371999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12N4O6/c1-11-2-4-12(5-3-11)21-20-16-8-13(22(25)26)6-7-15(16)19-17(20)9-14(23(27)28)10-18(19)24(29)30/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,23,18,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(2,3)(4,5)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;;s25s27;s26s27;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.162506 0.000000 6.199902 6.970512 0.000000 4.846191 6.066230 2.167181 0.000000 8.469153 6.735358 11.107474 11.376844 0.000000 9.095342 7.513880 10.435413 11.110909 2.165079 0.000000 7.061684 6.417382 5.246405 6.555378 6.833954 5.566637 0.000000 1.215820 1.217484 6.010893 4.996561 7.477564 8.033994 6.142377 0.000000 5.046954 5.949822 1.216025 1.217160 10.641992 10.199818 5.409489 4.940479 0.000000 8.189465 6.537281 10.192546 10.637937 1.218371 1.218325 5.696645 7.146510 9.820466 0.000000 3.538344 2.913200 4.973372 4.958735 6.418470 6.324613 3.604996 2.543795 4.293311 5.720675 0.000000 4.348505 3.119238 6.336889 6.439852 4.937116 4.950503 3.662326 3.256183 5.743575 4.264852 1.481385 0.000000 4.692897 4.307354 4.109782 4.698387 6.998125 6.449771 2.423437 3.829782 3.750776 6.103258 1.434339 2.356474 0.000000 5.679275 4.533076 6.446652 7.005438 4.701585 4.105668 2.561307 4.613622 6.111654 3.746116 2.362634 1.436234 2.367690 0.000000 5.909557 5.164378 5.211829 6.114113 6.125631 5.227910 1.281476 4.942189 5.080469 5.089040 2.400326 2.397248 1.497712 1.496488 0.000000 2.302006 2.321124 4.738996 4.137014 7.448530 7.594714 4.822217 1.485409 3.787660 6.886089 1.394790 2.646028 2.429368 3.741532 3.706530 0.000000 4.949144 5.046114 2.731013 3.578758 8.378231 7.754616 3.004030 4.322974 2.499372 7.466389 2.469830 3.681775 1.381981 3.720922 2.583991 2.840532 0.000000 4.424268 2.816769 7.586690 7.444063 4.139918 4.741394 4.930718 3.371428 6.885456 3.784871 2.615707 1.385274 3.719585 2.446028 3.707152 3.368297 5.002604 0.000000 6.782850 5.420517 7.754820 8.384418 3.579216 2.728376 3.266044 5.702883 7.475442 2.494531 3.677573 2.454131 3.724991 1.380095 2.598260 5.016719 5.048644 2.848555 0.000000 4.108970 4.686540 2.310357 2.309712 9.170155 8.809801 4.402313 3.751843 1.487013 8.375819 2.806355 4.259457 2.389523 4.705155 3.826740 2.429773 1.413129 5.403273 6.081812 0.000000 2.736593 3.492547 3.562287 2.724161 8.779960 8.753491 5.144931 2.458342 2.485751 8.140704 2.432323 3.877849 2.782864 4.726532 4.267769 1.413688 2.450420 4.754812 6.081701 1.392929 0.000000 6.796835 5.210468 8.801506 9.165600 2.314583 2.314943 4.648426 5.733375 8.375098 1.487032 4.236013 2.777875 4.693816 2.388249 3.833110 5.404188 6.071004 2.427729 1.413039 6.917907 6.653867 0.000000 5.777310 4.091483 8.742076 8.771339 2.732332 3.568428 5.330833 4.756710 8.136362 2.487836 3.845620 2.407236 4.706069 2.790776 4.270095 4.750471 6.065831 1.408241 2.456184 6.649611 6.114944 1.394937 0.000000 8.309297 7.487360 6.549560 7.964310 6.578928 4.945754 1.427643 7.343924 6.802669 5.371939 4.807242 4.515411 3.781849 3.158589 2.410118 6.110475 4.428419 5.596349 3.261724 5.829183 6.543066 4.656693 5.650197 0.000000 9.286668 8.324639 7.142650 8.671045 7.150459 5.382738 2.432164 8.264253 7.498078 5.951277 5.757044 5.469658 4.713929 4.132688 3.432959 7.030078 5.238583 6.500657 4.091127 6.628719 7.408543 5.409601 6.471337 1.406062 0.000000 8.795061 8.024939 7.422455 8.789170 6.299155 4.549764 2.467652 7.886098 7.649428 5.105883 5.424248 4.939595 4.556905 3.573447 3.176735 6.744701 5.288998 5.856014 3.353830 6.644874 7.271869 4.611611 5.713872 1.407610 2.442922 0.000000 10.954334 9.952313 9.149645 10.712103 7.167507 5.063146 4.225713 9.953873 9.528270 6.005219 7.464789 6.878490 6.560099 5.442402 5.124143 8.818144 7.214018 7.676348 4.883336 8.620835 9.333841 5.977696 7.279998 2.801129 2.432163 2.432100 0.000000 10.559900 9.518320 8.447233 10.036586 7.416234 5.425366 3.709070 9.522707 8.853204 6.234595 7.022119 6.575078 6.039747 5.174892 4.681222 8.335234 6.600282 7.475791 4.818716 7.999836 8.769157 6.011555 7.227709 2.418118 1.394771 2.805219 1.404304 0.000000 10.134443 9.262099 8.679416 10.135290 6.613801 4.615538 3.731127 9.200460 8.977819 5.447831 6.755151 6.147467 5.918637 4.746796 4.498659 8.098458 6.638141 6.931068 4.221141 8.011273 8.654158 5.317002 6.569155 2.418496 2.805698 1.393338 1.406122 2.426297 0.000000 12.386435 11.322770 10.581963 12.188616 7.863617 5.699415 5.717990 11.376149 10.998973 6.789749 8.912402 8.243138 8.045118 6.811767 6.597258 10.277511 8.703340 8.937123 6.096725 10.111194 10.821555 7.031995 8.392456 4.293444 3.801286 3.793359 1.492402 2.518609 2.508692 0.000000 6.022651 6.131710 2.439808 3.928693 8.963288 8.094891 2.807976 5.424224 2.723320 7.963044 3.474240 4.524917 2.172578 4.263060 2.883563 3.942245 1.101730 5.892130 5.478995 2.193019 3.447596 6.651193 6.834896 4.139069 4.828267 5.059053 6.818789 6.158220 6.336310 8.282819 0.000000 3.730351 2.016057 7.830915 7.377757 4.788776 5.697261 5.836926 2.773051 6.990635 4.650837 2.957150 2.175890 4.282879 3.456620 4.572720 3.245768 5.426802 1.097131 3.945323 5.552606 4.654554 3.413696 2.163945 6.614050 7.517684 6.901508 8.765284 8.535954 8.006738 10.033678 6.415896 0.000000 7.792787 6.485717 8.119677 8.990202 3.906781 2.415208 3.151575 6.720680 7.994192 2.698550 4.538321 3.466134 4.293879 2.177310 2.923947 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1.089751 3.429734 3.421003 2.161672 3.895360 4.678718 4.574459 7.608153 3.996471 8.214432 7.767759 0.000000 8.271170 7.655507 7.272172 8.501416 6.182134 4.661797 2.708979 7.447296 7.412433 5.053929 5.098524 4.628875 4.348843 3.413078 3.124573 6.361418 5.110715 5.504534 3.309390 6.375382 6.913328 4.460765 5.428346 2.171453 3.429596 1.088655 3.418863 3.893741 2.157245 4.664868 4.997078 6.499383 2.822438 7.967550 6.376350 4.329349 0.000000 11.358792 10.247952 9.050066 10.681108 8.075293 6.089601 4.580138 10.295258 9.504109 6.935288 7.828049 7.402253 6.842746 6.038894 5.545201 9.112318 7.338742 8.277994 5.667457 8.714426 9.511340 6.794725 8.006404 3.404822 2.150802 3.895149 2.165061 1.089930 3.415743 2.732535 6.851937 9.322716 4.743956 10.588629 8.890960 2.481910 4.983655 0.000000 10.650317 9.824827 9.435040 10.848335 6.723991 4.757483 4.614039 9.763397 9.712399 5.636680 7.401435 6.719931 6.654654 5.379936 5.272200 8.727415 7.401852 7.389948 4.747206 8.735866 9.325118 5.674663 6.926770 3.406798 3.895713 2.151717 2.165024 3.414438 1.090032 2.712652 7.137204 8.449499 3.818095 10.397991 7.716150 4.985349 2.479818 4.317192 0.000000 12.549672 11.366874 11.264925 12.754159 7.268726 5.119387 6.208988 11.516841 11.588520 6.282465 9.134717 8.304406 8.414197 6.905268 6.927404 10.522677 9.210203 8.839233 6.000171 10.598761 11.192369 6.745093 8.134949 4.792386 4.413648 4.169410 2.149457 3.207595 2.869759 1.101005 8.901683 9.932474 4.905422 12.295964 8.799362 5.305740 4.942307 3.432805 2.848202 0.000000 13.010583 11.894527 10.945121 12.611897 8.533350 6.381887 6.227087 11.970032 11.415207 7.472633 9.493362 8.871772 8.580925 7.443633 7.161459 10.845201 9.174645 9.592547 6.768488 10.584280 11.343047 7.715626 9.068436 4.833586 4.040168 4.599583 2.170202 2.648864 3.438881 1.098049 8.697382 10.684099 5.689156 12.442048 9.837232 4.727453 5.557616 2.402476 3.782385 1.766680 0.000000 12.897742 11.969540 10.865459 12.542288 8.585321 6.438102 6.199912 11.943864 11.344688 7.518932 9.467658 8.861267 8.545939 7.436652 7.137310 10.810668 9.123359 9.592757 6.783677 10.526412 11.291687 7.740636 9.084225 4.811214 4.481570 4.125001 2.155705 3.291790 2.789921 1.099748 8.639606 10.683745 5.717229 12.383500 9.859719 5.395387 4.861380 3.561453 2.688413 1.770325 1.765310 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2042895 0.1015408 0.0695582</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-18.81412 -14.25607 -14.24548 -14.23901 -14.04367 -10.00990 -10.00172 -10.00005 -9.99235 -9.98774 -9.97568 -9.97298 -9.96962 -9.96772 -9.96487 -9.96172 -9.95868 -9.95865 -9.95123 -9.92609 -9.92365 -9.92109 -9.91851 -9.91801 -9.89804 -1.20925 -1.19789 -1.19103 -1.03950 -1.02935 -1.02166 -0.91020 -0.87346 -0.84936 -0.81116 -0.80171 -0.79113 -0.75634 -0.74014 -0.72234 -0.70033 -0.69926 -0.68696 -0.66644 -0.64401 -0.63275 -0.59071 -0.57976 -0.57233 -0.55925 -0.55279 -0.53992 -0.53490 -0.52679 -0.52044 -0.51967 -0.51853 -0.50605 -0.50138 -0.49657 -0.48261 -0.47158 -0.46953 -0.45690 -0.44871 -0.44504 -0.44212 -0.43160 -0.42905 -0.42603 -0.41634 -0.40541 -0.39676 -0.38994 -0.38623 -0.38006 -0.37545 -0.36392 -0.35876 -0.34797 -0.34090 -0.32856 -0.32101 -0.31818 -0.30807 -0.30058 -0.29581 -0.29390 -0.29000 -0.28163 -0.27970 -0.27623 -0.27078 -0.26668 -0.26511 -0.26392 -0.25970 -0.24781 -0.20904</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.16324 -0.15027 -0.13600 -0.13240 -0.08509 -0.07867 -0.05522 -0.04538 -0.03688 -0.01325 0.03582 0.05332 0.06801 0.06895 0.07417 0.08185 0.08868 0.09006 0.09408 0.11175 0.11395 0.11665 0.11908 0.12482 0.12682 0.13286 0.14109 0.14280 0.14456 0.15667 0.15827 0.16041 0.17022 0.17112 0.17504 0.18349 0.19105 0.19580 0.20144 0.20514 0.21265 0.21734 0.22243 0.22887 0.23685 0.24004 0.24285 0.24830 0.25144 0.25248 0.25637 0.26642 0.26712 0.27193 0.27647 0.28008 0.28660 0.29000 0.29482 0.29665 0.29946 0.30973 0.31302 0.31795 0.32119 0.32560 0.33221 0.33552 0.33789 0.34267 0.34453 0.35317 0.35651 0.35941 0.36465 0.37053 0.37214 0.37865 0.38000 0.38202 0.38914 0.39331 0.39487 0.39654 0.39974 0.41067 0.41425 0.42081 0.42291 0.43674 0.45154 0.46565 0.47097 0.47235 0.48342 0.48874 0.49488 0.50004 0.50211 0.50751 0.52524 0.52657 0.52835 0.53177 0.54008 0.54259 0.54929 0.55514 0.55725 0.56482 0.57404 0.58213 0.59120 0.59758 0.61013 0.61170 0.62108 0.62820 0.63539 0.63996 0.64291 0.65368 0.66001 0.66284 0.67183 0.68271 0.69279 0.70256 0.71095 0.71969 0.72143 0.72828 0.73421 0.74861 0.75122 0.75984 0.78187 0.78743 0.80180 0.81813 0.82615 0.85707 0.86184 0.87868 0.88574 0.88954 0.89926 0.90389 0.91848 0.93747 0.94439 0.95312 0.96617 0.97040 0.97819 0.99053 1.02173 1.02655 1.03911 1.04775 1.05881 1.06301 1.08648 1.08731 1.10008 1.13102 1.15240 1.15409 1.16529 1.19539 1.20314 1.22239 1.24987 1.27313 1.28339 1.29541 1.33155 1.33810 1.35726 1.37988 1.39637 1.43436 1.45421 1.52060 1.56279 1.57088 1.57829 1.76088 1.79866 1.80869 22.19506 22.33635 22.40548 22.50164 22.52288 22.53899 22.55708 22.56593 22.58845 22.60324 22.61457 22.65673 22.66016 22.68990 22.69707 22.70597 22.72064 22.76796 22.77822 22.78553 31.28981 31.31787 31.32908 31.54887 41.44202 41.44925 41.45386 41.55281 41.58054 41.58567</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="324">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</array>
                     <array dataType="xsd:string"
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                             dataType="xsd:double"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 id="a14"
                                 x3="-0.535294"
                                 y3="-0.909866"
                                 z3="0.008036">
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                                 x3="-1.823347"
                                 y3="-1.472666"
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                                 y3="1.340448"
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                                 y3="1.924573"
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                           </atom>
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                                 id="a25"
                                 x3="-2.68002"
                                 y3="2.841359"
                                 z3="1.163344">
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                                 id="a26"
                                 x3="-2.912288"
                                 y3="1.449395"
                                 z3="-0.843607">
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                                 id="a27"
                                 x3="-4.852492"
                                 y3="2.714661"
                                 z3="0.006287">
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                                 z3="1.06348">
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                                 x3="-4.253818"
                                 y3="1.852348"
                                 z3="-0.954799">
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                              </property>
                           </atom>
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                                 y3="3.110143"
                                 z3="-0.110919">
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                                 y3="2.584422"
                                 z3="0.42799">
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                                 z3="-0.292361">
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                                 y3="-0.874619"
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                                 y3="-0.097421"
                                 z3="-0.146703">
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                           </atom>
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                                 id="a35"
                                 x3="-0.947922"
                                 y3="-4.789185"
                                 z3="-0.359706">
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                              </property>
                           </atom>
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                                 id="a36"
                                 x3="-2.045303"
                                 y3="3.243231"
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                                 y3="0.81179"
                                 z3="-1.615214">
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                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                        </bondArray>
                        <formula concise="C20H12N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.2371999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12N4O6/c1-11-2-4-12(5-3-11)21-20-16-8-13(22(25)26)6-7-15(16)19-17(20)9-14(23(27)28)10-18(19)24(29)30/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,23,18,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(2,3)(4,5)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;;s25s27;s26s27;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.275118 0.000000 6.260610 7.117797 0.000000 4.789766 6.172349 2.283341 0.000000 8.795615 6.845403 11.248447 11.557460 0.000000 9.413694 7.671083 10.507068 11.258140 2.281759 0.000000 7.167551 6.502958 5.191245 6.579481 6.963444 5.636903 0.000000 1.288004 1.289895 6.068951 4.996915 7.674436 8.231524 6.179544 0.000000 5.020558 6.027490 1.289313 1.289395 10.753439 10.265461 5.355531 4.922226 0.000000 8.460601 6.622968 10.256178 10.753933 1.289822 1.291417 5.755016 7.292183 9.862066 0.000000 3.661753 2.953433 5.065542 5.051701 6.506659 6.406597 3.626123 2.571327 4.328951 5.752554 0.000000 4.541618 3.178409 6.416342 6.537752 5.020486 5.031753 3.693434 3.342670 5.777705 4.291530 1.486759 0.000000 4.777268 4.355639 4.171088 4.778540 7.079614 6.504226 2.423891 3.836909 3.764778 6.120524 1.436947 2.353180 0.000000 5.857502 4.611066 6.491194 7.091261 4.790840 4.167771 2.594985 4.693668 6.125835 3.767923 2.376015 1.444737 2.364800 0.000000 6.019267 5.224008 5.227566 6.174069 6.215064 5.280037 1.313533 4.970703 5.068320 5.110695 2.400131 2.393553 1.486656 1.493113 0.000000 2.376860 2.387247 4.806669 4.176684 7.594141 7.730571 4.835141 1.486945 3.785007 6.974992 1.423779 2.703485 2.429745 3.789796 3.715392 0.000000 5.001989 5.119382 2.773804 3.651911 8.474850 7.808261 2.961808 4.327340 2.499717 7.494063 2.500211 3.703234 1.399316 3.727896 2.571476 2.845033 0.000000 4.689778 2.878156 7.712153 7.583789 4.185330 4.818013 4.987985 3.517703 6.964451 3.791600 2.652643 1.415240 3.748174 2.471592 3.728949 3.470691 5.060199 0.000000 7.006679 5.511485 7.814408 8.494897 3.645717 2.763305 3.328256 5.818261 7.512202 2.489129 3.712598 2.479868 3.747700 1.405706 2.625989 5.093175 5.077784 2.865848 0.000000 4.126093 4.766390 2.375686 2.380022 9.284027 8.885445 4.360359 3.745779 1.486671 8.421942 2.842455 4.294259 2.398657 4.721919 3.813946 2.431858 1.409475 5.481865 6.122623 0.000000 2.733338 3.565614 3.639995 2.764988 8.919374 8.871801 5.138678 2.438402 2.488224 8.218922 2.473460 3.930992 2.797498 4.767550 4.274311 1.412223 2.462910 4.853119 6.149684 1.405993 0.000000 7.056519 5.296006 8.876033 9.284248 2.380853 2.381500 4.705499 5.872604 8.421703 1.486672 4.268434 2.804912 4.712105 2.410666 3.853098 5.492408 6.103088 2.437377 1.410320 6.967800 6.732741 0.000000 6.053256 4.162070 8.853848 8.908421 2.776490 3.653553 5.400120 4.908752 8.208511 2.498117 3.884547 2.442166 4.736389 2.826196 4.300576 4.851724 6.118972 1.409505 2.475946 6.722392 6.210771 1.412587 0.000000 8.434039 7.624631 6.405524 7.932169 6.823237 5.118752 1.407080 7.412457 6.688228 5.545050 4.844709 4.595205 3.773404 3.248843 2.446785 6.135211 4.347816 5.715843 3.415759 5.749323 6.521001 4.812957 5.805550 0.000000 9.559660 8.741157 6.819997 8.576229 7.761371 5.886669 2.416972 8.531269 7.299699 6.479982 5.969771 5.800151 4.801491 4.472837 3.606215 7.206694 5.144275 6.916757 4.544007 6.544577 7.460790 5.902684 6.962156 1.424462 0.000000 8.840935 7.976131 7.427171 8.828159 6.263364 4.445409 2.501756 7.835865 7.626047 4.999047 5.352784 4.834406 4.512042 3.455649 3.126673 6.685826 5.261650 5.750326 3.236206 6.604535 7.227260 4.491593 5.606593 1.428556 2.453439 0.000000 11.179128 10.228025 8.970453 10.684673 7.628761 5.434593 4.270187 10.136471 9.417808 6.393043 7.593733 7.074932 6.621287 5.636967 5.232098 8.932937 7.175378 7.933581 5.168139 8.577577 9.372262 6.306406 7.600440 2.866554 2.464644 2.467307 0.000000 10.849081 9.949335 8.127429 9.942115 8.094888 5.996805 3.715148 9.803011 8.659960 6.826944 7.232879 6.904175 6.127184 5.501623 4.840970 8.517055 6.518550 7.901917 5.274472 7.922750 8.825877 6.534628 7.743815 2.457288 1.407229 2.822571 1.420597 0.000000 10.227056 9.299767 8.622661 10.145930 6.717431 4.639617 3.766676 9.213073 8.921581 5.486279 6.740326 6.132996 5.903332 4.731204 4.500248 8.085565 6.602560 6.928709 4.232788 7.963351 8.626440 5.331952 6.584878 2.456451 2.818069 1.405146 1.423264 2.436526 0.000000 12.648865 11.647408 10.397987 12.166145 8.407341 6.140498 5.785713 11.599889 10.894605 7.253353 9.072728 8.477728 8.131177 7.037935 6.729640 10.424445 8.683061 9.241214 6.415456 10.084130 10.883070 7.415088 8.769288 4.382075 3.857390 3.853004 1.515641 2.560772 2.554578 0.000000 6.064207 6.195132 2.472421 4.013913 9.025258 8.101066 2.725146 5.419653 2.735680 7.952970 3.486837 4.520872 2.174475 4.239277 2.848931 3.937641 1.092629 5.921900 5.473316 2.190347 3.456721 6.647730 6.856883 3.994109 4.574801 5.037397 6.695033 5.931441 6.279830 8.173648 0.000000 4.015599 2.048935 7.958817 7.511411 4.831358 5.777415 5.873185 2.930338 7.067467 4.661538 2.972806 2.182000 4.292977 3.465897 4.574958 3.339258 5.472404 1.088976 3.954355 5.626059 4.748537 3.423291 2.165883 6.709755 7.905365 6.787801 9.004507 8.939534 7.991596 10.323940 6.436627 0.000000 8.002341 6.573469 8.165262 9.095576 3.958717 2.408976 3.229355 6.824898 8.024574 2.678037 4.572034 3.486148 4.321022 2.197698 2.963424 5.986918 5.532191 3.956221 1.091183 6.717558 6.927530 2.165969 3.451189 2.869385 3.856154 2.528008 4.172311 4.379170 3.308657 5.363584 5.728703 5.044385 0.000000 2.399898 3.824246 3.974854 2.430990 9.769345 9.862375 6.217136 2.612653 2.696072 9.146550 3.461443 4.860958 3.890147 5.805912 5.366014 2.178765 3.448656 5.621622 7.169899 2.173848 1.092834 7.661582 7.016556 7.601833 8.522165 8.298962 10.450517 9.893063 9.697687 11.960514 4.355475 5.339470 7.983381 0.000000 6.504460 4.520776 9.850772 9.766969 2.426788 3.970885 6.486261 5.437510 9.143584 2.689449 4.819029 3.442433 5.777084 3.918496 5.393159 5.629439 7.144053 2.186465 3.451254 7.658645 7.026242 2.167660 1.092922 6.839007 7.971514 6.558412 8.466836 8.683088 7.442650 9.551077 7.918091 2.515732 4.329013 7.745668 0.000000 9.499991 8.755553 6.292879 8.123442 8.403556 6.651477 2.605794 8.494736 6.853864 7.146652 5.997684 6.026637 4.753444 4.830638 3.792238 7.126614 4.884580 7.214436 5.103181 6.230870 7.237158 6.458557 7.403172 2.170565 1.094360 3.438718 3.460238 2.184332 3.911906 4.743237 4.216715 8.137074 4.555696 8.261617 8.432135 0.000000 8.202540 7.385154 7.416376 8.599924 5.820948 4.264921 2.764750 7.242673 7.467674 4.621493 4.891080 4.299472 4.248602 3.054507 2.976627 6.191278 5.118509 5.130393 2.883126 6.359024 6.826981 4.014207 5.008376 2.189867 3.447459 1.095591 3.455632 3.917235 2.170739 4.724628 5.075686 6.134343 2.444050 7.870139 5.937543 4.343441 0.000000 11.716725 10.815376 8.630619 10.543054 8.948156 6.825126 4.582416 10.668164 9.259432 7.702214 8.108935 7.834037 6.961675 6.454675 5.745010 9.358850 7.243996 8.838877 6.233139 8.627081 9.595980 7.466822 8.680026 3.445526 2.166378 3.918519 2.178507 1.095961 3.432571 2.767968 6.574454 9.865547 5.333382 10.646321 9.605976 2.510632 5.013077 0.000000 10.675628 9.736040 9.445089 10.881682 6.623375 4.580059 4.657644 9.689346 9.689945 5.480623 7.316861 6.597501 6.609612 5.260606 5.230810 8.652368 7.377884 7.246189 4.613365 8.692873 9.267880 5.516416 6.772852 3.445418 3.914118 2.163190 2.181241 3.432404 1.096465 2.756788 7.125977 8.296960 3.721729 10.321483 7.534832 5.007606 2.487175 4.342391 0.000000 12.920629 11.754293 11.127841 12.792849 7.878161 5.605205 6.275725 11.824551 11.535800 6.805678 9.345261 8.590685 8.533301 7.164858 7.077054 10.737095 9.226053 9.204503 6.345773 10.623654 11.319012 7.179757 8.575240 4.879576 4.477070 4.229753 2.173538 3.253419 2.921473 1.106890 8.815628 10.293045 5.262230 12.406729 9.263534 5.381355 5.008068 3.475895 2.906864 0.000000 13.306223 12.321973 10.646267 12.522221 9.258607 6.983507 6.267668 12.251596 11.236797 8.098495 9.694673 9.182953 8.671305 7.739794 7.312130 11.024502 9.115078 10.005707 7.187514 10.519526 11.401490 8.232304 9.581245 4.902325 4.075416 4.644146 2.178940 2.671940 3.472491 1.102923 8.515420 11.084312 6.139096 12.473240 10.385056 4.772501 5.604965 2.420081 3.822769 1.784160 0.000000 13.008953 12.125960 10.716092 12.495062 8.910363 6.686358 6.276135 12.018482 11.234354 7.779831 9.521668 8.956708 8.575757 7.542133 7.213189 10.843842 9.085468 9.723359 6.956973 10.462363 11.271695 7.939208 9.266173 4.899621 4.532394 4.182715 2.177820 3.332945 2.830524 1.105703 8.559830 10.794793 5.944560 12.331916 10.038598 5.452180 4.913329 3.599029 2.721095 1.777401 1.786757 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1887993 0.1016668 0.0674002</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= 305 305 305 305 306 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 20910 NPrTT= 110412 LenC2= 16412 LenP2D= 50674.</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= 324 RedAO= T EigKep= 1.35D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 305 306 306 306 306 MxSgAt= 42 MxSgA2= 42.</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">-1436.85505811980</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.93384134513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078783225333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.93472404892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">14.999117296211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.81672689421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-14.882002845287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.03206545907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.784661435137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.57560076899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.543535309915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.58189510500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006294336013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.60212581621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020230711214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61242424897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010298432760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61414049243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001716243454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61452941371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000388921282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61469626150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166847790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61490718303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210921527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61505884320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151660177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61508785999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029016785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61509254163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004681639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61512643993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033898303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61514343941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016999485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61512049662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022942790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61514374545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023248824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61514552293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001777481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61514553365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61514553416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61514553424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61514553426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61514553435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</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">-1437.61514553</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.433247311295e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.738391853035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.176399633156e+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=      337450 IEndB=      337450 NGot=   402653184 MDV=   402437675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437675 LenY=   402332258</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.26248231e+00 4.29360986e-01 -2.68554553e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.085628857 -0.010589509 -0.049360764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047041394 -0.070233966 0.048288224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036003600 0.092401298 0.002455106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.095402790 -0.025498755 -0.000417750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006440720 -0.097078220 -0.003843903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.074192497 0.063643639 0.001670997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014734784 0.023120243 0.005845386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027716123 0.070379277 0.000394181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047888053 -0.056591356 -0.001550267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067086918 0.027501932 0.001909515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014826093 -0.001703036 0.001069693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003946041 0.018548683 0.001789735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006731223 -0.009555780 -0.000698762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011757521 0.008118127 -0.000363962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019369595 -0.023764430 -0.004383554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007971906 0.015200962 0.000803154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005099767 0.016515465 0.000755574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002374855 -0.021660967 -0.001743181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022291857 -0.003084020 0.000570798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014257453 -0.003377058 0.000288311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015357608 -0.010766622 -0.001377835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003874708 0.010558672 0.001366562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003554070 -0.014720957 -0.001896946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017338584 -0.002414869 0.000738287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005355013 0.003223552 0.005384801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003351420 -0.003133341 -0.005416374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006893995 0.001932817 0.000679943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002384375 0.000498081 0.004098877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002360286 -0.000351651 -0.003525013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012887385 0.002785475 -0.000301857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001288729 -0.005480551 -0.000340144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005173078 0.003803517 0.000729297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003372897 -0.003851034 -0.000550730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007054252 0.001934919 0.000194586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001281643 0.003759406 0.000058653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003188363 0.000508005 0.001441220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003230510 -0.001380662 -0.003247193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002385545 0.001214822 0.002812545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002412382 -0.000452105 -0.003271044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002580061 -0.002956413 -0.001046041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320930 0.001366424 0.003732947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001334285 0.001629987 -0.003743070</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.097078220</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025296796</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">-1437.66020771435</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031370428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105989930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031075440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002949881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031387250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003118093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031341689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000455603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031479432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001377429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031499204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031499411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031499478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031499477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031499490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</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">-1437.66031499</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.431300551486e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.656853744462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.137073476409e+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=      337450 IEndB=      337450 NGot=   402653184 MDV=   402437675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437675 LenY=   402332258</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="324">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="324">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="324">-18.830654 -18.830569 -18.822090 -18.821953 -18.818448 -18.818178 -14.242213 -14.233349 -14.229040 -14.048312 -10.018498 -10.009044 -10.001168 -10.000747 -9.993598 -9.979404 -9.977091 -9.972955 -9.972857 -9.971535 -9.971075 -9.963944 -9.961397 -9.954510 -9.944956 -9.937247 -9.933279 -9.931963 -9.930651 -9.911937 -1.141833 -1.132357 -1.127836 -0.985843 -0.977510 -0.972746 -0.905906 -0.870042 -0.845935 -0.811609 -0.800123 -0.789265 -0.753853 -0.739147 -0.724885 -0.704536 -0.698685 -0.685845 -0.670842 -0.645702 -0.635889 -0.595346 -0.585108 -0.575352 -0.563852 -0.553991 -0.539860 -0.524851 -0.516489 -0.506313 -0.501488 -0.495695 -0.492827 -0.489791 -0.486874 -0.479236 -0.468332 -0.463990 -0.452573 -0.449796 -0.448817 -0.439529 -0.435596 -0.428217 -0.424317 -0.414552 -0.411361 -0.400606 -0.394846 -0.390159 -0.377847 -0.375924 -0.370098 -0.360920 -0.356357 -0.341530 -0.338784 -0.325063 -0.318783 -0.298293 -0.295652 -0.288259 -0.287923 -0.285730 -0.281612 -0.277373 -0.274342 -0.266633 -0.263495 -0.262839 -0.259358 -0.255882 -0.254629 -0.217734 -0.174936 -0.163672 -0.151039 -0.148212 -0.093370 -0.082819 -0.065287 -0.056530 -0.044116 -0.016230 0.019553 0.037423 0.047378 0.057663 0.068207 0.072639 0.078683 0.082047 0.085057 0.095317 0.106197 0.111251 0.113489 0.118115 0.121330 0.124518 0.126613 0.126895 0.135882 0.140430 0.145398 0.151569 0.153115 0.158908 0.160972 0.162741 0.172458 0.177379 0.181647 0.188453 0.196042 0.206398 0.207930 0.217075 0.223716 0.224881 0.228395 0.231102 0.239036 0.243102 0.247781 0.250631 0.254225 0.261901 0.266320 0.277605 0.278859 0.281880 0.285584 0.291349 0.294839 0.302258 0.307292 0.309105 0.312671 0.320710 0.325043 0.326933 0.327809 0.336403 0.340603 0.341579 0.345823 0.349801 0.355502 0.360979 0.363056 0.364170 0.367860 0.373507 0.378410 0.380551 0.386587 0.392178 0.399299 0.400274 0.404522 0.411923 0.416102 0.433964 0.435374 0.446359 0.456470 0.466581 0.475194 0.483245 0.486820 0.491256 0.494198 0.500386 0.511734 0.516259 0.522468 0.525612 0.533941 0.535778 0.543643 0.550677 0.553045 0.561184 0.566335 0.577001 0.583176 0.591023 0.598065 0.607085 0.617432 0.617622 0.621169 0.628416 0.633304 0.645625 0.657073 0.659613 0.667961 0.677410 0.685278 0.690889 0.702655 0.712111 0.716056 0.724248 0.725060 0.739632 0.747410 0.752922 0.776572 0.793285 0.802892 0.809994 0.826820 0.849743 0.865420 0.872979 0.879385 0.892600 0.906156 0.912758 0.928107 0.936549 0.940880 0.944200 0.958531 0.968993 0.979416 0.996240 1.006925 1.019631 1.034855 1.038587 1.050137 1.061465 1.074369 1.084151 1.088675 1.113884 1.141679 1.155890 1.165966 1.188950 1.196964 1.222703 1.253235 1.264945 1.281633 1.312245 1.320183 1.349869 1.361409 1.383876 1.398526 1.424813 1.445530 1.512855 1.535455 1.539227 1.557436 1.710496 1.739678 1.756959 22.193615 22.315846 22.400157 22.493948 22.512703 22.532739 22.542477 22.551946 22.583084 22.591867 22.605621 22.632500 22.651231 22.676563 22.684811 22.697431 22.703825 22.751657 22.753861 22.764114 31.301708 31.325131 31.336416 31.540009 41.422223 41.429239 41.431888 41.516455 41.539669 41.547440</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="324">29.116480 29.116451 29.116551 29.116647 29.116647 29.116766 22.046873 22.046620 22.046701 22.044453 15.953627 15.953554 15.953384 15.953779 15.952776 15.953106 15.952461 15.955359 15.950614 15.951978 15.952439 15.951984 15.953787 15.953266 15.956562 15.954088 15.954335 15.954694 15.954928 15.955861 2.500351 2.499443 2.498158 2.821550 2.818255 2.818896 1.816403 1.647481 1.595462 1.631519 1.669834 1.835670 1.817122 1.698768 1.631869 1.615812 1.911734 2.047557 1.595597 2.078132 1.609109 1.679207 1.593176 1.702268 1.785069 2.058878 1.959793 1.364192 2.295653 1.751382 1.574564 2.144720 1.784384 1.810878 1.701865 2.063915 1.807210 2.381629 1.589439 1.877492 1.531216 1.790161 1.513652 1.466054 1.093228 1.573112 1.425075 1.193576 0.990452 1.462562 1.521578 1.164221 1.177709 1.426905 1.318921 1.366054 1.295430 1.333995 1.289374 2.182228 1.846241 2.350212 2.097345 2.278047 1.730318 2.362744 2.355331 1.921499 1.733099 1.971974 2.536964 2.579942 1.158227 1.571620 2.190000 2.402972 2.461092 1.978930 1.968245 1.669005 1.383865 1.587096 1.871672 1.898850 3.106958 2.830773 3.214719 1.813320 1.506781 1.553106 1.904882 1.462715 1.799882 1.784390 1.504374 1.560481 1.716405 1.594421 1.987100 1.790199 1.663498 1.716248 1.236240 2.202675 1.973443 1.355796 2.250210 1.903779 2.449883 1.188033 2.149960 1.574004 1.786187 1.599199 2.099201 2.513404 1.547307 1.539836 1.419706 2.040095 2.355339 1.723667 1.386213 1.745007 1.734245 1.694723 1.425238 1.440403 1.736205 1.629107 1.708071 1.607201 1.507268 1.785232 1.757350 1.580325 1.592442 1.487384 1.951227 1.499561 1.509402 1.754107 1.789050 1.768934 2.363444 1.840195 1.842375 2.036210 1.904717 2.009844 2.392301 1.901102 1.824460 2.247540 1.824207 1.943526 1.954725 2.170736 1.946472 1.869762 2.128577 1.729172 1.877647 1.957313 2.353528 1.730599 1.858586 2.374574 1.885976 2.026824 2.207769 2.186722 2.103833 2.161502 2.502771 2.087994 2.628703 2.529148 2.230420 2.089729 3.029346 1.995566 2.114597 2.302704 2.479281 2.787010 2.574438 2.806690 2.902937 3.104137 2.487917 2.235534 2.280679 2.260897 2.545961 2.482877 2.432456 2.466603 2.528278 2.302017 2.367494 2.463768 2.163871 2.414659 2.348887 2.329556 2.269457 2.284318 2.325829 2.415698 2.306987 2.300492 2.261211 2.219458 2.443646 2.378290 2.529255 3.045276 2.664609 2.650406 2.500508 2.623844 2.554675 2.879647 2.955032 2.791310 2.878302 2.828148 2.837662 2.721988 2.855171 2.879069 2.899025 2.870683 2.686124 2.965997 2.703560 2.938432 2.959055 2.952997 2.709763 2.984203 3.117417 2.719751 3.063372 2.893739 2.793083 2.641517 2.853589 3.123526 3.166668 3.057912 3.902184 3.420739 3.607322 3.272402 3.077115 4.159288 4.808572 4.719327 4.723886 5.286063 5.353847 5.361026 57.413837 57.409313 57.407393 57.413827 57.413496 57.416097 57.406218 57.405796 57.408850 57.405638 57.411991 57.383109 57.402017 57.397803 57.395127 57.394740 57.404271 57.382197 57.383952 57.384050 80.067060 80.066947 80.066615 80.066053 105.851834 105.851300 105.851494 105.839180 105.838103 105.837143</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.431300551486D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15700.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 19:59:03 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.141897 -0.175600 -0.160959 -0.165906 -0.172286 -0.172621 0.042959 0.018410 0.031505 0.036067 0.140529 0.289761 0.329633 0.323221 -0.514528 0.284044 -0.651491 -0.320003 -0.549877 0.437088 -0.551093 0.356555 -0.441056 0.312043 -0.380717 -0.394315 0.463153 -0.407629 -0.344848 -0.820220 0.340748 0.304487 0.337668 0.318534 0.293617 0.256127 0.262604 0.242637 0.243033 0.240627 0.227985 0.232014</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-18.81818 -14.24221 -14.23335 -14.22904 -14.04831 -10.01850 -10.00904 -10.00117 -10.00075 -9.99360 -9.97940 -9.97709 -9.97296 -9.97286 -9.97153 -9.97108 -9.96394 -9.96140 -9.95451 -9.94496 -9.93725 -9.93328 -9.93196 -9.93065 -9.91194 -1.14183 -1.13236 -1.12784 -0.98584 -0.97751 -0.97275 -0.90591 -0.87004 -0.84594 -0.81161 -0.80012 -0.78927 -0.75385 -0.73915 -0.72489 -0.70454 -0.69868 -0.68585 -0.67084 -0.64570 -0.63589 -0.59535 -0.58511 -0.57535 -0.56385 -0.55399 -0.53986 -0.52485 -0.51649 -0.50631 -0.50149 -0.49569 -0.49283 -0.48979 -0.48687 -0.47924 -0.46833 -0.46399 -0.45257 -0.44980 -0.44882 -0.43953 -0.43560 -0.42822 -0.42432 -0.41455 -0.41136 -0.40061 -0.39485 -0.39016 -0.37785 -0.37592 -0.37010 -0.36092 -0.35636 -0.34153 -0.33878 -0.32506 -0.31878 -0.29829 -0.29565 -0.28826 -0.28792 -0.28573 -0.28161 -0.27737 -0.27434 -0.26663 -0.26349 -0.26284 -0.25936 -0.25588 -0.25463 -0.21773</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.17494 -0.16367 -0.15104 -0.14821 -0.09337 -0.08282 -0.06529 -0.05653 -0.04412 -0.01623 0.01955 0.03742 0.04738 0.05766 0.06821 0.07264 0.07868 0.08205 0.08506 0.09532 0.10620 0.11125 0.11349 0.11811 0.12133 0.12452 0.12661 0.12689 0.13588 0.14043 0.14540 0.15157 0.15312 0.15891 0.16097 0.16274 0.17246 0.17738 0.18165 0.18845 0.19604 0.20640 0.20793 0.21708 0.22372 0.22488 0.22840 0.23110 0.23904 0.24310 0.24778 0.25063 0.25422 0.26190 0.26632 0.27760 0.27886 0.28188 0.28558 0.29135 0.29484 0.30226 0.30729 0.30910 0.31267 0.32071 0.32504 0.32693 0.32781 0.33640 0.34060 0.34158 0.34582 0.34980 0.35550 0.36098 0.36306 0.36417 0.36786 0.37351 0.37841 0.38055 0.38659 0.39218 0.39930 0.40027 0.40452 0.41192 0.41610 0.43396 0.43537 0.44636 0.45647 0.46658 0.47519 0.48324 0.48682 0.49126 0.49420 0.50039 0.51173 0.51626 0.52247 0.52561 0.53394 0.53578 0.54364 0.55068 0.55304 0.56118 0.56634 0.57700 0.58318 0.59102 0.59806 0.60709 0.61743 0.61762 0.62117 0.62842 0.63330 0.64563 0.65707 0.65961 0.66796 0.67741 0.68528 0.69089 0.70265 0.71211 0.71606 0.72425 0.72506 0.73963 0.74741 0.75292 0.77657 0.79328 0.80289 0.80999 0.82682 0.84974 0.86542 0.87298 0.87938 0.89260 0.90616 0.91276 0.92811 0.93655 0.94088 0.94420 0.95853 0.96899 0.97942 0.99624 1.00692 1.01963 1.03485 1.03859 1.05014 1.06147 1.07437 1.08415 1.08868 1.11388 1.14168 1.15589 1.16597 1.18895 1.19696 1.22270 1.25324 1.26495 1.28163 1.31225 1.32018 1.34987 1.36141 1.38388 1.39853 1.42481 1.44553 1.51286 1.53546 1.53923 1.55744 1.71050 1.73968 1.75696 22.19362 22.31585 22.40016 22.49395 22.51270 22.53274 22.54248 22.55195 22.58308 22.59187 22.60562 22.63250 22.65123 22.67656 22.68481 22.69743 22.70382 22.75166 22.75386 22.76411 31.30171 31.32513 31.33642 31.54001 41.42222 41.42924 41.43189 41.51646 41.53967 41.54744</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="324">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                            size="3">-1.90676504e+00 8.98358072e-01 -8.99403334e-02</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H12N4O6)]</scalar>
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                         units="nonsi:debye">-1.906765 0.8983581 -0.0899403</array>
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                        id="a26"
                        x3="-2.91228834"
                        y3="1.44939521"
                        z3="-0.84360666"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.85249155"
                        y3="2.7146611"
                        z3="0.00628687"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.03710328"
                        y3="3.20002841"
                        z3="1.06348006"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.25381769"
                        y3="1.8523479"
                        z3="-0.95479866"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.31092395"
                        y3="3.11014319"
                        z3="-0.11091924"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.82797743"
                        y3="2.5844219"
                        z3="0.42799027"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.36194971"
                        y3="-3.79476929"
                        z3="-0.29236112"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.72908227"
                        y3="-0.87461929"
                        z3="0.13425598"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.21140902"
                        y3="-0.097421"
                        z3="-0.14670315"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.94792214"
                        y3="-4.78918468"
                        z3="-0.35970626"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.04530281"
                        y3="3.24323094"
                        z3="1.95911882"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.46686573"
                        y3="0.81179038"
                        z3="-1.61521441"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.46829618"
                        y3="3.88241723"
                        z3="1.80479552"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.85196947"
                        y3="1.49228914"
                        z3="-1.80026193"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.97238506"
                        y3="2.23620868"
                        z3="0.04372223"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.58655447"
                        y3="3.87492932"
                        z3="0.63444632"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.54031429"
                        y3="3.5131408"
                        z3="-1.11468842"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2371999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12N4O6/c1-11-2-4-12(5-3-11)21-20-16-8-13(22(25)26)6-7-15(16)19-17(20)9-14(23(27)28)10-18(19)24(29)30/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,23,18,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(2,3)(4,5)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;;s25s27;s26s27;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224077</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H12N4O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.06267"
                        y3="-2.36598"
                        z3="-0.91549"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.33263"
                        y3="-3.41744"
                        z3="0.12257"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.05624"
                        y3="3.65469"
                        z3="0.47515"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.81956"
                        y3="2.23125"
                        z3="0.19557"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.37025"
                        y3="-4.76546"
                        z3="-0.21463"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.30273"
                        y3="-2.69199"
                        z3="-0.02062"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.7322"
                        y3="1.65267"
                        z3="0.36663"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.91631"
                        y3="-2.35921"
                        z3="-0.32831"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.55819"
                        y3="2.48179"
                        z3="0.28894"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.28574"
                        y3="-3.48223"
                        z3="-0.11553"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.84022"
                        y3="-0.87302"
                        z3="-0.02365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.63858"
                        y3="-1.74538"
                        z3="-0.0978"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.37605"
                        y3="0.47378"
                        z3="0.16477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.53529"
                        y3="-0.90987"
                        z3="0.00804"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.11007"
                        y3="0.51129"
                        z3="0.17798"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.24958"
                        y3="-1.04503"
                        z3="-0.12982"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.22729"
                        y3="1.57884"
                        z3="0.27572"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.48919"
                        y3="-3.14638"
                        z3="-0.23117"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.82335"
                        y3="-1.47267"
                        z3="0.02172"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.61265"
                        y3="1.34045"
                        z3="0.17286"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.13372"
                        y3="0.05295"
                        z3="-0.04545"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.92992"
                        y3="-2.87236"
                        z3="-0.11434"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.80198"
                        y3="-3.71126"
                        z3="-0.25361"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.10657"
                        y3="1.92457"
                        z3="0.23612"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.68002"
                        y3="2.84136"
                        z3="1.16334"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.91229"
                        y3="1.4494"
                        z3="-0.84361"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.85249"
                        y3="2.71466"
                        z3="0.00629"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.0371"
                        y3="3.20003"
                        z3="1.06348"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.25382"
                        y3="1.85235"
                        z3="-0.9548"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.31092"
                        y3="3.11014"
                        z3="-0.11092"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.82798"
                        y3="2.58442"
                        z3="0.42799"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.36195"
                        y3="-3.79477"
                        z3="-0.29236"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.72908"
                        y3="-0.87462"
                        z3="0.13426"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.21141"
                        y3="-0.09742"
                        z3="-0.1467"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.94792"
                        y3="-4.78918"
                        z3="-0.35971"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.0453"
                        y3="3.24323"
                        z3="1.95912"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.46687"
                        y3="0.81179"
                        z3="-1.61521"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.4683"
                        y3="3.88242"
                        z3="1.8048"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.85197"
                        y3="1.49229"
                        z3="-1.80026"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.97239"
                        y3="2.23621"
                        z3="0.04372"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.58655"
                        y3="3.87493"
                        z3="0.63445"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.54031"
                        y3="3.51314"
                        z3="-1.11469"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
               </bondArray>
               <formula concise="C20H12N4O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2371999999997</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/C20H12N4O6/c1-11-2-4-12(5-3-11)21-20-16-8-13(22(25)26)6-7-15(16)19-17(20)9-14(23(27)28)10-18(19)24(29)30/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,23,18,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(2,3)(4,5)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;;s25s27;s26s27;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18326.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=000224077-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">000224077</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000355 0.000080 0.178520 0.026657</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.084343e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2650.8193722147</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">768</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.062666"
                                 y3="-2.365978"
                                 z3="-0.915492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.332634"
                                 y3="-3.417444"
                                 z3="0.122567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.056242"
                                 y3="3.654693"
                                 z3="0.475145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.819562"
                                 y3="2.231251"
                                 z3="0.195571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.370254"
                                 y3="-4.765457"
                                 z3="-0.214629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.302726"
                                 y3="-2.691986"
                                 z3="-0.020624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.732197"
                                 y3="1.65267"
                                 z3="0.366626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.916311"
                                 y3="-2.359211"
                                 z3="-0.328313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.558193"
                                 y3="2.48179"
                                 z3="0.288938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.285737"
                                 y3="-3.482228"
                                 z3="-0.11553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.840223"
                                 y3="-0.873019"
                                 z3="-0.023654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.638581"
                                 y3="-1.745378"
                                 z3="-0.097798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.376052"
                                 y3="0.473777"
                                 z3="0.16477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.535294"
                                 y3="-0.909866"
                                 z3="0.008036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.110072"
                                 y3="0.511293"
                                 z3="0.177976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.24958"
                                 y3="-1.045029"
                                 z3="-0.12982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.227294"
                                 y3="1.578839"
                                 z3="0.27572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.489189"
                                 y3="-3.146377"
                                 z3="-0.231167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.823347"
                                 y3="-1.472666"
                                 z3="0.021722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.61265"
                                 y3="1.340448"
                                 z3="0.172857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.133716"
                                 y3="0.052951"
                                 z3="-0.04545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.929916"
                                 y3="-2.872356"
                                 z3="-0.114344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.801976"
                                 y3="-3.71126"
                                 z3="-0.253605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.106573"
                                 y3="1.924573"
                                 z3="0.236116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.68002"
                                 y3="2.841359"
                                 z3="1.163344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.912288"
                                 y3="1.449395"
                                 z3="-0.843607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.852492"
                                 y3="2.714661"
                                 z3="0.006287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.037103"
                                 y3="3.200028"
                                 z3="1.06348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.253818"
                                 y3="1.852348"
                                 z3="-0.954799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.310924"
                                 y3="3.110143"
                                 z3="-0.110919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.827977"
                                 y3="2.584422"
                                 z3="0.42799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.36195"
                                 y3="-3.794769"
                                 z3="-0.292361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.729082"
                                 y3="-0.874619"
                                 z3="0.134256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.211409"
                                 y3="-0.097421"
                                 z3="-0.146703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.947922"
                                 y3="-4.789185"
                                 z3="-0.359706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.045303"
                                 y3="3.243231"
                                 z3="1.959119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.466866"
                                 y3="0.81179"
                                 z3="-1.615214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.468296"
                                 y3="3.882417"
                                 z3="1.804796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.851969"
                                 y3="1.492289"
                                 z3="-1.800262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.972385"
                                 y3="2.236209"
                                 z3="0.043722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.586554"
                                 y3="3.874929"
                                 z3="0.634446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.540314"
                                 y3="3.513141"
                                 z3="-1.114688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                        </bondArray>
                        <formula concise="C20H12N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.2371999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12N4O6/c1-11-2-4-12(5-3-11)21-20-16-8-13(22(25)26)6-7-15(16)19-17(20)9-14(23(27)28)10-18(19)24(29)30/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,23,18,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(2,3)(4,5)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;;s25s27;s26s27;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.275117 0.000000 6.260610 7.117798 0.000000 4.789767 6.172349 2.283341 0.000000 8.795615 6.845403 11.248447 11.557461 0.000000 9.413694 7.671083 10.507067 11.258140 2.281759 0.000000 7.167552 6.502959 5.191245 6.579480 6.963444 5.636903 0.000000 1.288004 1.289895 6.068951 4.996915 7.674436 8.231524 6.179543 0.000000 5.020558 6.027490 1.289313 1.289395 10.753439 10.265460 5.355530 4.922225 0.000000 8.460602 6.622969 10.256178 10.753934 1.289822 1.291416 5.755017 7.292183 9.862066 0.000000 3.661754 2.953434 5.065542 5.051702 6.506659 6.406596 3.626123 2.571328 4.328951 5.752554 0.000000 4.541618 3.178410 6.416341 6.537752 5.020487 5.031753 3.693434 3.342670 5.777705 4.291531 1.486759 0.000000 4.777269 4.355639 4.171088 4.778540 7.079614 6.504225 2.423891 3.836909 3.764778 6.120525 1.436947 2.353180 0.000000 5.857501 4.611066 6.491193 7.091261 4.790841 4.167771 2.594985 4.693668 6.125834 3.767924 2.376014 1.444737 2.364800 0.000000 6.019267 5.224009 5.227566 6.174069 6.215064 5.280037 1.313533 4.970702 5.068320 5.110695 2.400130 2.393553 1.486656 1.493113 0.000000 2.376861 2.387247 4.806670 4.176685 7.594141 7.730570 4.835141 1.486945 3.785007 6.974992 1.423779 2.703485 2.429745 3.789795 3.715392 0.000000 5.001990 5.119382 2.773804 3.651911 8.474850 7.808260 2.961807 4.327340 2.499717 7.494063 2.500211 3.703234 1.399316 3.727895 2.571476 2.845033 0.000000 4.689778 2.878156 7.712153 7.583790 4.185331 4.818013 4.987985 3.517703 6.964450 3.791600 2.652642 1.415240 3.748174 2.471592 3.728949 3.470691 5.060199 0.000000 7.006679 5.511485 7.814408 8.494897 3.645717 2.763305 3.328257 5.818261 7.512202 2.489129 3.712598 2.479868 3.747700 1.405707 2.625989 5.093175 5.077784 2.865848 0.000000 4.126093 4.766390 2.375686 2.380022 9.284028 8.885445 4.360358 3.745779 1.486670 8.421942 2.842455 4.294259 2.398657 4.721919 3.813946 2.431858 1.409476 5.481865 6.122623 0.000000 2.733338 3.565614 3.639995 2.764988 8.919375 8.871801 5.138679 2.438402 2.488223 8.218922 2.473460 3.930992 2.797498 4.767550 4.274311 1.412223 2.462911 4.853119 6.149684 1.405993 0.000000 7.056519 5.296006 8.876033 9.284248 2.380853 2.381500 4.705499 5.872603 8.421703 1.486673 4.268433 2.804912 4.712105 2.410667 3.853098 5.492408 6.103088 2.437376 1.410320 6.967800 6.732741 0.000000 6.053256 4.162071 8.853848 8.908421 2.776491 3.653553 5.400120 4.908752 8.208510 2.498117 3.884547 2.442166 4.736389 2.826196 4.300575 4.851723 6.118971 1.409505 2.475946 6.722391 6.210770 1.412587 0.000000 8.434039 7.624632 6.405524 7.932169 6.823237 5.118752 1.407080 7.412457 6.688227 5.545050 4.844708 4.595205 3.773404 3.248843 2.446785 6.135212 4.347816 5.715844 3.415760 5.749323 6.521001 4.812957 5.805550 0.000000 9.559660 8.741158 6.819997 8.576229 7.761371 5.886668 2.416972 8.531269 7.299699 6.479982 5.969771 5.800151 4.801491 4.472837 3.606216 7.206694 5.144275 6.916757 4.544007 6.544577 7.460791 5.902684 6.962156 1.424461 0.000000 8.840935 7.976131 7.427170 8.828159 6.263364 4.445408 2.501756 7.835864 7.626046 4.999046 5.352783 4.834405 4.512041 3.455649 3.126673 6.685825 5.261649 5.750326 3.236206 6.604535 7.227260 4.491593 5.606592 1.428556 2.453439 0.000000 11.179129 10.228026 8.970453 10.684674 7.628761 5.434593 4.270187 10.136471 9.417808 6.393043 7.593733 7.074932 6.621287 5.636967 5.232099 8.932937 7.175378 7.933581 5.168139 8.577578 9.372263 6.306406 7.600440 2.866554 2.464644 2.467308 0.000000 10.849081 9.949335 8.127428 9.942114 8.094887 5.996805 3.715148 9.803011 8.659959 6.826944 7.232879 6.904175 6.127183 5.501623 4.840970 8.517055 6.518550 7.901917 5.274471 7.922750 8.825877 6.534627 7.743814 2.457288 1.407228 2.822571 1.420598 0.000000 10.227057 9.299768 8.622661 10.145930 6.717431 4.639617 3.766676 9.213073 8.921582 5.486279 6.740326 6.132997 5.903332 4.731205 4.500249 8.085565 6.602560 6.928709 4.232789 7.963352 8.626440 5.331952 6.584878 2.456452 2.818069 1.405147 1.423264 2.436526 0.000000 12.648865 11.647408 10.397987 12.166145 8.407340 6.140498 5.785713 11.599889 10.894605 7.253353 9.072728 8.477728 8.131176 7.037935 6.729639 10.424445 8.683061 9.241214 6.415456 10.084130 10.883070 7.415088 8.769288 4.382074 3.857390 3.853004 1.515641 2.560772 2.554578 0.000000 6.064208 6.195133 2.472422 4.013913 9.025258 8.101065 2.725146 5.419653 2.735681 7.952970 3.486837 4.520872 2.174475 4.239276 2.848930 3.937642 1.092629 5.921900 5.473316 2.190347 3.456721 6.647730 6.856882 3.994108 4.574800 5.037396 6.695033 5.931440 6.279830 8.173648 0.000000 4.015599 2.048935 7.958816 7.511411 4.831359 5.777415 5.873185 2.930338 7.067466 4.661539 2.972805 2.181999 4.292977 3.465896 4.574957 3.339257 5.472403 1.088976 3.954356 5.626058 4.748537 3.423290 2.165884 6.709755 7.905365 6.787801 9.004508 8.939534 7.991596 10.323939 6.436627 0.000000 8.002341 6.573469 8.165261 9.095576 3.958717 2.408976 3.229355 6.824898 8.024574 2.678037 4.572033 3.486147 4.321022 2.197699 2.963423 5.986917 5.532190 3.956221 1.091183 6.717557 6.927530 2.165969 3.451189 2.869385 3.856154 2.528007 4.172311 4.379169 3.308657 5.363584 5.728702 5.044385 0.000000 2.399898 3.824246 3.974854 2.430991 9.769346 9.862374 6.217136 2.612653 2.696072 9.146550 3.461443 4.860958 3.890147 5.805911 5.366014 2.178765 3.448656 5.621622 7.169899 2.173848 1.092834 7.661582 7.016556 7.601833 8.522165 8.298962 10.450517 9.893063 9.697687 11.960514 4.355475 5.339469 7.983381 0.000000 6.504460 4.520777 9.850772 9.766970 2.426789 3.970885 6.486262 5.437511 9.143583 2.689449 4.819029 3.442434 5.777084 3.918496 5.393159 5.629438 7.144053 2.186465 3.451254 7.658645 7.026242 2.167660 1.092923 6.839007 7.971515 6.558412 8.466837 8.683088 7.442650 9.551077 7.918091 2.515732 4.329013 7.745668 0.000000 9.499991 8.755554 6.292879 8.123442 8.403556 6.651477 2.605795 8.494736 6.853864 7.146653 5.997684 6.026638 4.753444 4.830638 3.792239 7.126614 4.884580 7.214436 5.103181 6.230871 7.237158 6.458558 7.403172 2.170565 1.094360 3.438718 3.460238 2.184331 3.911906 4.743236 4.216715 8.137074 4.555696 8.261617 8.432135 0.000000 8.202541 7.385154 7.416376 8.599924 5.820948 4.264920 2.764751 7.242673 7.467674 4.621492 4.891080 4.299472 4.248601 3.054507 2.976627 6.191278 5.118509 5.130393 2.883126 6.359024 6.826982 4.014207 5.008375 2.189868 3.447458 1.095590 3.455632 3.917235 2.170739 4.724628 5.075685 6.134342 2.444049 7.870140 5.937543 4.343441 0.000000 11.716725 10.815377 8.630619 10.543053 8.948156 6.825126 4.582416 10.668163 9.259432 7.702214 8.108934 7.834037 6.961675 6.454675 5.745010 9.358850 7.243995 8.838877 6.233139 8.627081 9.595980 7.466822 8.680026 3.445525 2.166378 3.918520 2.178508 1.095961 3.432571 2.767968 6.574454 9.865547 5.333382 10.646321 9.605976 2.510631 5.013077 0.000000 10.675628 9.736040 9.445088 10.881681 6.623375 4.580059 4.657644 9.689346 9.689944 5.480623 7.316861 6.597500 6.609611 5.260606 5.230809 8.652367 7.377883 7.246189 4.613365 8.692872 9.267880 5.516415 6.772851 3.445418 3.914117 2.163190 2.181241 3.432404 1.096465 2.756788 7.125976 8.296960 3.721728 10.321483 7.534832 5.007606 2.487175 4.342391 0.000000 12.920630 11.754294 11.127841 12.792849 7.878161 5.605205 6.275726 11.824551 11.535799 6.805678 9.345261 8.590685 8.533301 7.164859 7.077054 10.737095 9.226053 9.204503 6.345773 10.623654 11.319013 7.179757 8.575240 4.879576 4.477070 4.229754 2.173537 3.253419 2.921472 1.106890 8.815627 10.293046 5.262230 12.406729 9.263534 5.381354 5.008067 3.475895 2.906864 0.000000 13.306222 12.321973 10.646266 12.522220 9.258606 6.983506 6.267668 12.251595 11.236797 8.098495 9.694673 9.182952 8.671305 7.739793 7.312129 11.024501 9.115077 10.005707 7.187513 10.519526 11.401490 8.232303 9.581244 4.902324 4.075415 4.644145 2.178939 2.671940 3.472491 1.102923 8.515419 11.084311 6.139095 12.473239 10.385056 4.772501 5.604964 2.420081 3.822769 1.784159 0.000000 13.008953 12.125960 10.716091 12.495061 8.910363 6.686358 6.276135 12.018482 11.234354 7.779831 9.521668 8.956708 8.575756 7.542133 7.213188 10.843842 9.085467 9.723359 6.956973 10.462363 11.271695 7.939208 9.266173 4.899620 4.532393 4.182715 2.177820 3.332945 2.830523 1.105703 8.559829 10.794793 5.944560 12.331916 10.038599 5.452180 4.913329 3.599029 2.721096 1.777401 1.786756 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H12N4O6</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="5.219556"
                                 y3="1.941674"
                                 z3="0.747954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.566357"
                                 y3="3.020504"
                                 z3="-0.383071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.786161"
                                 y3="-4.089331"
                                 z3="-0.128171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.646491"
                                 y3="-2.77563"
                                 z3="0.036173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.023442"
                                 y3="4.863496"
                                 z3="-0.189483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.100922"
                                 y3="2.852264"
                                 z3="-0.20973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.848103"
                                 y3="-1.751413"
                                 z3="-0.210386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.074446"
                                 y3="1.965972"
                                 z3="0.158812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.370354"
                                 y3="-2.943301"
                                 z3="-0.040638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.030292"
                                 y3="3.573739"
                                 z3="-0.178419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.897638"
                                 y3="0.609909"
                                 z3="-0.026452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.761002"
                                 y3="1.568282"
                                 z3="-0.031899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.3388"
                                 y3="-0.711806"
                                 z3="-0.101207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.46935"
                                 y3="0.811989"
                                 z3="-0.070878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.146269"
                                 y3="-0.645013"
                                 z3="-0.117238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.31585"
                                 y3="0.690151"
                                 z3="0.070415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.109351"
                                 y3="-1.879784"
                                 z3="-0.114014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.711555"
                                 y3="2.9826"
                                 z3="-0.019129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.714295"
                                 y3="1.461332"
                                 z3="-0.137783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.508321"
                                 y3="-1.732153"
                                 z3="-0.026199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.119766"
                                 y3="-0.470848"
                                 z3="0.083621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.721115"
                                 y3="2.871548"
                                 z3="-0.122039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.536276"
                                 y3="3.637317"
                                 z3="-0.050233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.238035"
                                 y3="-1.913203"
                                 z3="-0.062777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.876854"
                                 y3="-2.862897"
                                 z3="-0.910763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.005906"
                                 y3="-1.29174"
                                 z3="0.969177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.03259"
                                 y3="-2.484408"
                                 z3="0.222381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.255747"
                                 y3="-3.114758"
                                 z3="-0.786217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.372401"
                                 y3="-1.587746"
                                 z3="1.108851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.515152"
                                 y3="-2.7642"
                                 z3="0.366932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.639461"
                                 y3="-2.863895"
                                 z3="-0.181587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.628199"
                                 y3="3.570432"
                                 z3="-0.009897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.660364"
                                 y3="0.921485"
                                 z3="-0.202597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.205605"
                                 y3="-0.389051"
                                 z3="0.176083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.605239"
                                 y3="4.727982"
                                 z3="-0.03706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.273793"
                                 y3="-3.37516"
                                 z3="-1.666759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.514886"
                                 y3="-0.623727"
                                 z3="1.6854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.735689"
                                 y3="-3.8257"
                                 z3="-1.468382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.941854"
                                 y3="-1.115385"
                                 z3="1.918069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.113307"
                                 y3="-1.862033"
                                 z3="0.135608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.845771"
                                 y3="-3.568389"
                                 z3="-0.311603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.770546"
                                 y3="-3.062779"
                                 z3="1.400471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                        </bondArray>
                        <formula concise="C20H12N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.2371999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12N4O6/c1-11-2-4-12(5-3-11)21-20-16-8-13(22(25)26)6-7-15(16)19-17(20)9-14(23(27)28)10-18(19)24(29)30/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,23,18,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(2,3)(4,5)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;;s25s27;s26s27;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1887993 0.1016668 0.0674002</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= 20910 NPrTT= 110412 LenC2= 16412 LenP2D= 50674.</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= 324 RedAO= T EigKep= 1.35D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 305 305 305 306 306 MxSgAt= 42 MxSgA2= 42.</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">-1436.84282285258</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.95398710047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111164247891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06287270474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">14.891114395733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.76003396890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-14.697161264163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.55170784536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.208326123540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.61421657819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.062508732832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.47725763417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.136958944028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.63719785048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159940216311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.65751113420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020313283718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.65952053757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002009403374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66006453578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000543998207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66026332714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198791358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66028389997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020572837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66028765309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003753116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66026382026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023832823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66027998254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016162275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66025623748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023745062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031202923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055791756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031604089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004011659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031615335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031616654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031617055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031617092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031617090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66031617098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</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">-1437.66031617</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.431300643171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.656853653164e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.137073321608e+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=      337978 IEndB=      337978 NGot=   402653184 MDV=   402437147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437147 LenY=   402331730</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652436 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= 660000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 2.96D+03 2.77D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.59D+03 8.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 4.12D+00 1.72D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 4.84D-03 4.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.69D-06 7.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.93D-10 8.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 4.69D-14 2.67D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 2.29D-14 1.00D-09 XBig12= 2.80D-16 1.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 662 with 129 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 355.65 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">546.653 27.765 390.912 2.361 12.637 129.380</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1241.274 133.584 978.247 30.366 34.085 249.707</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">PT9325S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 20:38:11 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.83065 -18.83056 -18.82209 -18.82195 -18.81845 -18.81817 -14.24221 -14.23335 -14.22904 -14.04832 -10.01850 -10.00905 -10.00117 -10.00075 -9.99360 -9.97940 -9.97709 -9.97296 -9.97286 -9.97153 -9.97108 -9.96394 -9.96140 -9.95451 -9.94496 -9.93725 -9.93328 -9.93196 -9.93065 -9.91194 -1.14183 -1.13236 -1.12783 -0.98584 -0.97751 -0.97275 -0.90591 -0.87004 -0.84593 -0.81161 -0.80012 -0.78926 -0.75385 -0.73915 -0.72489 -0.70454 -0.69869 -0.68585 -0.67084 -0.64570 -0.63589 -0.59535 -0.58511 -0.57535 -0.56385 -0.55399 -0.53986 -0.52485 -0.51649 -0.50631 -0.50149 -0.49569 -0.49283 -0.48979 -0.48687 -0.47924 -0.46833 -0.46399 -0.45258 -0.44980 -0.44882 -0.43953 -0.43560 -0.42822 -0.42432 -0.41455 -0.41136 -0.40061 -0.39485 -0.39016 -0.37785 -0.37593 -0.37010 -0.36092 -0.35636 -0.34153 -0.33878 -0.32507 -0.31878 -0.29829 -0.29565 -0.28826 -0.28792 -0.28573 -0.28161 -0.27737 -0.27434 -0.26663 -0.26349 -0.26284 -0.25936 -0.25588 -0.25464 -0.21774</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.17494 -0.16367 -0.15104 -0.14821 -0.09337 -0.08282 -0.06529 -0.05653 -0.04412 -0.01623 0.01955 0.03743 0.04738 0.05766 0.06822 0.07265 0.07868 0.08205 0.08506 0.09535 0.10620 0.11126 0.11349 0.11810 0.12133 0.12452 0.12661 0.12689 0.13588 0.14043 0.14540 0.15156 0.15312 0.15890 0.16098 0.16274 0.17246 0.17738 0.18165 0.18845 0.19607 0.20640 0.20793 0.21708 0.22372 0.22489 0.22839 0.23110 0.23906 0.24309 0.24778 0.25063 0.25423 0.26190 0.26632 0.27760 0.27886 0.28189 0.28558 0.29135 0.29483 0.30225 0.30727 0.30911 0.31267 0.32070 0.32504 0.32694 0.32781 0.33640 0.34059 0.34158 0.34581 0.34980 0.35550 0.36099 0.36305 0.36416 0.36787 0.37350 0.37845 0.38055 0.38660 0.39218 0.39929 0.40028 0.40453 0.41191 0.41611 0.43395 0.43538 0.44635 0.45648 0.46657 0.47519 0.48324 0.48681 0.49125 0.49421 0.50039 0.51173 0.51626 0.52248 0.52560 0.53395 0.53578 0.54364 0.55067 0.55304 0.56119 0.56634 0.57700 0.58316 0.59103 0.59807 0.60709 0.61742 0.61763 0.62116 0.62841 0.63331 0.64562 0.65707 0.65963 0.66797 0.67739 0.68526 0.69090 0.70266 0.71211 0.71606 0.72425 0.72505 0.73962 0.74742 0.75294 0.77658 0.79326 0.80291 0.80999 0.82680 0.84972 0.86544 0.87298 0.87939 0.89262 0.90616 0.91280 0.92812 0.93655 0.94088 0.94421 0.95852 0.96899 0.97941 0.99623 1.00691 1.01961 1.03483 1.03856 1.05012 1.06146 1.07439 1.08415 1.08868 1.11388 1.14168 1.15598 1.16595 1.18893 1.19697 1.22271 1.25322 1.26495 1.28160 1.31226 1.32019 1.34988 1.36140 1.38388 1.39851 1.42482 1.44553 1.51284 1.53545 1.53923 1.55744 1.71050 1.73969 1.75697 22.19362 22.31584 22.40016 22.49395 22.51270 22.53274 22.54248 22.55195 22.58308 22.59186 22.60562 22.63249 22.65123 22.67656 22.68481 22.69743 22.70382 22.75165 22.75386 22.76411 31.30171 31.32513 31.33642 31.54000 41.42223 41.42924 41.43189 41.51646 41.53967 41.54744</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.168945 -0.201772 -0.186049 -0.187015 -0.193698 -0.199521 0.036092 0.010605 0.017027 0.021691 0.143965 0.299847 0.241395 0.281175 -0.443420 0.323575 -0.627536 -0.340355 -0.535669 0.467142 -0.541759 0.394590 -0.413245 0.262504 -0.367078 -0.353718 0.435761 -0.386220 -0.339013 -0.801139 0.345070 0.318783 0.341954 0.329947 0.296392 0.260456 0.269421 0.240777 0.240823 0.243342 0.228656 0.235161</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.168945 -0.201772 -0.186049 -0.187015 -0.193698 -0.199521 0.036092 0.010605 0.017027 0.021691 0.143965 0.299847 0.241395 0.281175 -0.443420 0.323575 -0.282466 -0.021572 -0.193716 0.467142 -0.211812 0.394590 -0.116853 0.262504 -0.106622 -0.084297 0.435761 -0.145442 -0.098190 -0.093979</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">-1.96554671e+00 -7.50186122e-01 1.58644884e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.46652638e+02 2.77649607e+01 3.90911529e+02 2.36104894e+00 1.26365794e+01 1.29379931e+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">-18.2967 -4.6836 -0.0009 -0.0008 -0.0005 1.8544 4.2975 21.2459 29.9681</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">-18.2317 21.2304 29.9632 38.4810 44.3453 48.0125 52.5943 60.7134 74.2505 105.2542 110.9340 125.7432 154.3919 164.5394 181.6581 195.6110 212.4909 223.1155 234.9689 273.5430 314.1041 330.5125 337.7947 344.6273 370.2120 385.5812 408.8218 417.3170 438.3518 454.1385 483.0887 492.4351 519.6630 529.1171 532.8577 544.7260 550.5757 589.9918 619.5197 632.0902 656.1025 666.5596 677.5810 694.7744 708.5302 711.6780 719.0746 722.4705 727.5224 748.6048 779.7448 795.7860 800.9497 817.8256 831.1757 841.6660 874.4941 883.8133 887.0642 948.1455 957.1502 966.2249 977.1247 980.3420 985.5034 987.5606 1004.0929 1004.7997 1013.8686 1044.8844 1064.3713 1080.3401 1116.6286 1122.2360 1145.8301 1165.3553 1185.9961 1203.9064 1207.4454 1210.9963 1218.6513 1226.0656 1243.5586 1263.3246 1281.0605 1303.1317 1353.2396 1357.2111 1370.7641 1380.0004 1396.0802 1398.7884 1398.8954 1418.8042 1429.1679 1439.1200 1446.2589 1467.0509 1471.0328 1473.9483 1491.3147 1553.4179 1572.4387 1578.6432 1585.3519 1604.8451 1613.8307 1626.2600 2979.3035 3056.8899 3091.9543 3126.9850 3135.6892 3150.5951 3166.3356 3182.9144 3186.8026 3190.1846 3192.1314 3211.8212</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">1.0238 9.4622 5.2217 8.4710 11.8313 10.3680 11.1044 5.7670 5.7413 11.1245 6.4014 7.7487 5.4720 8.5072 6.6548 6.6234 7.3576 7.5017 10.1133 5.8196 5.1301 10.7954 4.3653 6.3634 7.8051 4.4011 3.2040 4.6007 7.5938 4.5134 6.6813 5.6763 7.3200 6.2860 3.7095 5.8250 4.1404 7.5245 6.5692 7.1327 6.0683 9.1181 8.1134 6.6376 4.8511 4.5941 5.2937 6.4575 8.7511 7.7021 7.3444 4.5222 5.5326 4.5760 1.5895 1.3398 1.5683 7.8519 8.4031 1.3965 1.4674 1.3632 1.4658 1.4572 5.0381 1.5144 1.6305 2.1736 4.6370 1.5674 2.0489 1.7261 2.9212 1.3023 2.1645 2.1576 1.2459 8.4345 7.7213 3.7724 4.3832 2.8606 3.0974 2.8505 1.7826 1.3335 4.1794 5.0246 11.0705 12.5298 7.4710 4.8436 1.3841 3.6775 2.8997 4.5108 5.0627 1.0561 1.2059 3.7214 2.9219 5.7324 8.2500 8.5618 8.1371 7.3628 8.5595 8.0482 1.0380 1.0967 1.0988 1.0878 1.0892 1.0964 1.0964 1.0913 1.0931 1.0921 1.0929 1.0944</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0002 0.0025 0.0028 0.0074 0.0137 0.0141 0.0181 0.0125 0.0186 0.0726 0.0464 0.0722 0.0769 0.1357 0.1294 0.1493 0.1957 0.2200 0.3290 0.2566 0.2982 0.6948 0.2935 0.4453 0.6303 0.3855 0.3155 0.4721 0.8597 0.5484 0.9187 0.8110 1.1647 1.0369 0.6206 1.0184 0.7395 1.5432 1.4855 1.6790 1.5391 2.3869 2.1947 1.8878 1.4348 1.3709 1.6127 1.9859 2.7290 2.5431 2.6309 1.6873 2.0912 1.8033 0.6470 0.5592 0.7066 3.6137 3.8958 0.7397 0.7921 0.7499 0.8246 0.8251 2.8829 0.8702 0.9686 1.2930 2.8083 1.0083 1.3676 1.1870 2.1460 0.9663 1.6743 1.7264 1.0325 7.2027 6.6325 3.2595 3.8353 2.5336 2.8221 2.6804 1.7236 1.3342 4.5094 5.4531 12.2558 14.0589 8.5793 5.5837 1.5958 4.3616 3.4895 5.5042 6.2391 1.3392 1.5374 4.7634 3.8288 8.1501 12.0186 12.5714 12.0495 11.1728 13.1346 12.5408 5.4282 6.0379 6.1891 6.2669 6.3097 6.4124 6.4762 6.5139 6.5409 6.5486 6.5611 6.6518</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.5042 0.2373 1.0600 0.6468 0.1130 0.3464 0.2492 3.0232 2.7878 1.5641 1.3202 1.6546 5.7530 3.9026 0.5803 0.9322 0.5852 5.5960 0.4936 2.3775 0.1485 2.7747 0.5890 2.6874 2.7082 8.1295 13.4905 4.1207 13.5357 9.4793 3.8624 4.1601 0.2991 1.5391 10.1944 3.1549 0.3294 5.4078 3.4113 0.6801 9.6956 19.5285 25.0418 0.4113 29.8253 6.2883 2.3922 10.5564 21.5065 10.2478 29.2227 6.7369 15.1387 28.4131 48.8737 9.8954 30.8349 13.7925 11.7956 7.5113 17.4770 1.1508 13.0867 15.6798 1.8842 7.4741 1.2165 4.1871 4.7173 11.8260 2.2777 117.4395 0.3459 13.2805 24.4605 22.4712 34.5365 405.7309 474.4693 70.5911 189.8531 9.0122 3.5634 4.1371 50.8531 0.2990 2.2707 57.0486 20.5341 134.8636 148.6888 5.8664 22.5103 1.6406 24.3610 69.0198 1.3315 14.6229 12.1873 75.9442 79.2701 11.5362 59.1255 15.7659 107.7385 20.9136 81.0569 2.7858 24.9341 17.3113 22.0102 10.0098 21.9145 8.0310 10.2225 3.8996 9.7924 33.1560 5.5587 5.2884</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2371999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12N4O6/c1-11-2-4-12(5-3-11)21-20-16-8-13(22(25)26)6-7-15(16)19-17(20)9-14(23(27)28)10-18(19)24(29)30/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,23,18,19,17,21,27,24,22,20,12,14,13,16,11,15,7,10,9,8,5,6,3,4,1,2/E:(2,3)(4,5)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1,29.1,30.1/rA:42O1O1O1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;;s11;s11;s12;s7s13s14;s8s11;s13;s12;s14;s9s17;s16s20;s10s19;s18s22;s7;s24;s24;;s25s27;s26s27;s27;s17;s18;s19;s21;s23;s25;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
