<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290094</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.1533"
                        y3="1.63384"
                        z3="-0.77959"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.44649"
                        y3="-2.84857"
                        z3="-0.16718"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.6234"
                        y3="-1.06725"
                        z3="-0.88436"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.7412"
                        y3="1.90508"
                        z3="1.0005"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.37767"
                        y3="0.54971"
                        z3="-0.34184"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.30178"
                        y3="-1.32124"
                        z3="0.24832"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.20948"
                        y3="0.33316"
                        z3="0.09298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.7461"
                        y3="0.0288"
                        z3="-0.09163"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.58268"
                        y3="0.86294"
                        z3="0.40372"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.05396"
                        y3="-1.03075"
                        z3="0.09044"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.79706"
                        y3="1.26953"
                        z3="-0.18585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.08565"
                        y3="0.81951"
                        z3="-0.48707"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3626"
                        y3="-1.48426"
                        z3="-0.19826"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.39224"
                        y3="-0.56861"
                        z3="-0.49566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.06438"
                        y3="0.79255"
                        z3="-0.00373"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.23459"
                        y3="-0.14121"
                        z3="-0.00147"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.93382"
                        y3="3.0684"
                        z3="-0.75228"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.72775"
                        y3="-3.4759"
                        z3="-0.44078"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.75933"
                        y3="-0.54611"
                        z3="-0.13982"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.80553"
                        y3="-0.91071"
                        z3="0.51036"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.56007"
                        y3="-0.31642"
                        z3="-1.1310"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.70774"
                        y3="-1.77545"
                        z3="0.31658"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.55762"
                        y3="2.33082"
                        z3="-0.15054"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.15679"
                        y3="1.53478"
                        z3="-0.8280"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.08866"
                        y3="1.41905"
                        z3="0.92548"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.63546"
                        y3="3.38998"
                        z3="0.24992"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.93073"
                        y3="3.4477"
                        z3="-1.01145"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.19782"
                        y3="3.35332"
                        z3="-1.50994"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.44577"
                        y3="-3.20948"
                        z3="0.33922"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.46235"
                        y3="-4.53891"
                        z3="-0.40976"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.09369"
                        y3="-3.17337"
                        z3="-1.42938"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.62697"
                        y3="-0.71972"
                        z3="0.92956"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.58525"
                        y3="-1.13633"
                        z3="-0.55041"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.88838"
                        y3="0.52136"
                        z3="-0.35945"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.19015"
                        y3="-0.02345"
                        z3="-0.33492"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C13H16O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13549999999987</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/C13H16O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h6-7,15H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,8,15,11,10,7,9,12,13,16,14,4,5,6,1,2,3/E:(1,2)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:35OOOO1OO1C3CC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s7;s7;s1s11;s2s10;s3s12s13;s8;s5s6s15;s1;s2;s3;s8;s8;s10;s11;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;/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-19738.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=000290094.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290094</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 8 10 10 11 11 12 13 15 15 15 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 17 13 18 14 19 9 16 35 16 9 10 11 9 15 20 21 13 22 12 23 14 14 16 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3743 1.4515 1.3672 1.4526 1.384 1.4547 1.2113 1.3783 0.9943 1.208 1.5043 1.3891 1.4027 1.5148 1.5261 1.1174 1.1109 1.4148 1.089 1.3978 1.0885 1.4216 1.4096 1.4971 1.113 1.1209 1.094 1.0977 1.094 1.0931 1.0961 1.0967 1.0914 1.095 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">12 13 14 16 9 9 10 9 9 9 15 15 20 4 4 7 7 7 13 7 7 12 1 1 11 2 2 10 3 3 12 8 8 8 16 16 24 5 5 6 1 1 1 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">17 18 19 35 10 11 11 15 20 21 20 21 21 7 8 8 13 22 22 12 23 23 11 14 14 10 14 14 12 13 13 16 24 25 24 25 25 6 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">117.6564 118.7368 114.9482 112.7673 121.2839 117.4516 121.2634 111.6559 109.1269 110.3931 110.1094 110.7368 104.5762 121.6149 122.2986 116.0799 119.3758 122.5752 118.0437 119.3034 119.1136 121.5789 124.8414 114.1907 120.964 111.8385 127.4567 120.6949 123.0482 118.3584 118.3904 111.2944 111.2721 110.2531 110.6183 109.2936 103.8507 119.6416 109.5858 130.7705 110.4255 101.522 110.2479 111.2488 111.9869 110.9455 109.86 101.5335 110.18 112.0379 110.904 111.952 110.4741 101.7685 109.7461 111.9077 111.4116 111.1332</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">17 17 12 12 12 18 18 13 13 13 19 19 14 14 14 35 35 10 10 11 11 9 9 11 11 9 9 10 10 15 15 20 20 21 21 9 9 9 20 20 20 21 21 21 7 7 22 22 7 7 23 23 1 1 11 11 2 2 10 10 8 8 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">12 12 17 17 17 13 13 18 18 18 14 14 19 19 19 16 16 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">11 14 26 27 28 10 14 29 30 31 12 13 32 33 34 6 15 4 8 4 8 13 22 13 22 12 23 12 23 4 7 4 7 4 7 16 24 25 16 24 25 16 24 25 2 14 2 14 1 14 1 14 3 13 3 13 3 12 3 12 5 6 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-1.0861 178.1957 -61.6093 -179.6827 62.668 179.9011 -1.2443 -64.8868 176.3706 57.5882 -56.9464 128.3206 -56.1385 -175.1254 67.095 -0.8206 178.7086 -145.2836 35.6312 34.322 -144.7632 179.5607 0.4132 -0.0299 -179.1774 179.6428 -1.0815 -0.7515 178.5242 -11.7438 167.3346 110.2104 -70.7112 -135.389 43.6894 159.1511 -76.978 37.6975 37.7645 161.6354 -83.6891 -77.3981 46.4728 161.1483 179.617 0.6743 -1.197 179.8603 -179.8619 0.9022 0.8808 -178.3551 5.6835 -179.5851 -175.004 -0.2726 -4.3024 -179.2846 174.4612 -0.521 161.2626 -19.2777 37.0214 -143.5189 -76.726 102.7336</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9070 LenP2D= 29022.</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= 222 RedAO= T EigKep= 3.30D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 26 out of a maximum of 169</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00213 0.00264 0.00403 0.00647 0.00673 0.00812 0.00978 0.01282 0.01708 0.01759 0.01939 0.01975 0.01981 0.01992 0.02066 0.02099 0.02118 0.02165 0.02440 0.03057 0.03452 0.03801 0.04150 0.04546 0.05401 0.05434 0.09380 0.09545 0.09959 0.10022 0.10094 0.10567 0.10612 0.10684 0.12827 0.13179 0.15698 0.15865 0.15950 0.15995 0.16000 0.16006 0.16037 0.16067 0.16086 0.16121 0.16312 0.16780 0.21921 0.22010 0.22948 0.23532 0.23660 0.24762 0.24960 0.24964 0.25007 0.25055 0.25168 0.25363 0.26426 0.29738 0.30471 0.31312 0.31602 0.31915 0.32256 0.32425 0.32706 0.32815 0.33836 0.33945 0.34024 0.34133 0.34253 0.34337 0.34375 0.34526 0.34672 0.34971 0.35539 0.36419 0.37670 0.38179 0.39154 0.40238 0.42327 0.43964 0.44619 0.45850 0.47063 0.48643 0.49542 0.50389 0.50794 0.55278 0.85726 0.88891 1.00253</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.95232050D-08.</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">0.00119607 0.00000075</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000059 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.65415 2.77402 2.64261 2.78631 2.64890 2.79881 2.39974 2.65137 1.88221 2.36623 2.82837 2.66757 2.68536 2.89561 2.90316 2.09590 2.08990 2.67504 2.06549 2.65339 2.06594 2.71273 2.69579 2.85836 2.08498 2.09476 2.09094 2.07829 2.09029 2.09183 2.08115 2.07979 2.09331 2.07954 2.08023 2.04522 2.11411 2.06093 1.90335 2.13703 2.05672 2.08942 1.95973 1.89824 1.91728 1.90898 1.93279 1.84283 2.10530 2.10459 2.07315 2.10684 2.13447 2.04167 2.09477 2.05035 2.13794 2.16118 2.01210 2.10951 1.99381 2.19272 2.09576 2.13829 2.06973 2.06987 1.96007 1.95734 1.90677 1.90643 1.89312 1.83496 2.12325 1.94096 2.21873 1.94177 1.83305 1.93658 1.91853 1.91361 1.91900 1.93828 1.81882 1.93998 1.91503 1.91414 1.93598 1.92205 1.82994 1.93084 1.92057 1.92479 1.93374 0.05034 -3.06089 -1.10677 3.10154 1.02879 2.67900 -0.50806 -0.82680 -2.88749 1.30937 -1.01476 2.23883 -1.06131 -3.12675 1.07096 -0.02249 3.09706 -3.09514 0.02857 0.03982 -3.11965 3.13152 0.01232 -0.00332 -3.12253 3.13483 0.00995 -0.01320 -3.13809 -0.14064 3.01883 1.97452 -1.14920 -2.29964 0.85983 2.74794 -1.38050 0.64670 0.63895 2.79370 -1.46228 -1.38493 0.76981 2.79702 3.11466 0.01576 -0.04817 3.13612 -3.09229 0.01732 0.03173 3.14133 0.07773 3.10732 -3.03448 -0.00489 -0.07123 -3.10527 3.02246 -0.01159 2.82614 -0.33899 0.64317 -2.52196 -1.34793 1.77013</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">0.00006 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00012 -0.00002 -0.00005 -0.00003 0.00003 0.00000 0.00000 0.00011 -0.00014 -0.00002 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00001 -0.00004 0.00005 -0.00001 -0.00001 -0.00004 0.00006 -0.00006 0.00009 -0.00003 -0.00006 0.00008 -0.00001 0.00002 0.00008 -0.00002 -0.00005 -0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00000 -0.00003 -0.00009 0.00000 0.00006 0.00004 0.00003 -0.00001 -0.00002 -0.00006 0.00002 -0.00016 -0.00025 0.00001 0.00000 0.00000 0.00058 0.00062 -0.00110 -0.00103 -0.00108 0.00031 0.00027 0.00125 0.00123 0.00119 0.00002 0.00000 0.00005 0.00009 0.00003 0.00007 -0.00013 -0.00019 -0.00011 -0.00018 0.00017 0.00007 0.00015 0.00005 0.00036 0.00033 0.00041 0.00038 0.00045 0.00041 -0.00081 -0.00080 -0.00078 -0.00094 -0.00093 -0.00091 -0.00098 -0.00097 -0.00096 -0.00011 -0.00015 -0.00005 -0.00010 -0.00001 0.00008 0.00010 0.00018 -0.00031 -0.00026 -0.00039 -0.00034 0.00037 0.00033 0.00041 0.00038 0.00015 0.00012 0.00007 0.00004 0.00012 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00006 -0.00001 -0.00003 0.00002 0.00001 0.00004 0.00005 -0.00011 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00006 0.00001 0.00007 0.00000 0.00001 -0.00003 0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00014 0.00028 -0.00011 -0.00008 -0.00008 -0.00051 -0.00081 0.00067 0.00069 0.00068 -0.00007 -0.00020 0.00042 0.00040 0.00044 0.00000 0.00000 0.00002 0.00008 -0.00001 0.00005 0.00002 -0.00009 0.00004 -0.00006 -0.00003 -0.00004 -0.00006 -0.00006 0.00021 0.00015 0.00026 0.00020 0.00023 0.00017 -0.00067 -0.00066 -0.00069 -0.00075 -0.00074 -0.00077 -0.00076 -0.00076 -0.00079 -0.00025 0.00004 -0.00015 0.00014 0.00013 -0.00001 0.00014 0.00000 -0.00016 -0.00004 -0.00003 0.00009 0.00033 0.00021 0.00001 -0.00010 0.00006 0.00006 0.00004 0.00003 0.00006 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">0.00007 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00002 -0.00003 0.00005 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00011 -0.00008 -0.00005 -0.00007 0.00005 0.00001 0.00003 0.00016 -0.00025 -0.00003 0.00004 0.00005 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00003 -0.00006 0.00007 -0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00003 -0.00004 -0.00006 0.00008 0.00000 0.00004 0.00010 -0.00005 -0.00007 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00009 0.00000 0.00002 0.00010 0.00000 -0.00003 -0.00001 -0.00006 0.00001 -0.00002 0.00003 -0.00010 -0.00008 -0.00008 0.00007 -0.00019 -0.00044 -0.00034 -0.00040 0.00024 0.00008 0.00167 0.00163 0.00163 0.00003 0.00000 0.00007 0.00017 0.00003 0.00012 -0.00012 -0.00028 -0.00007 -0.00024 0.00014 0.00003 0.00009 -0.00001 0.00057 0.00047 0.00067 0.00057 0.00068 0.00059 -0.00148 -0.00146 -0.00147 -0.00168 -0.00167 -0.00168 -0.00175 -0.00173 -0.00174 -0.00036 -0.00012 -0.00020 0.00004 0.00013 0.00007 0.00024 0.00018 -0.00047 -0.00030 -0.00042 -0.00025 0.00070 0.00055 0.00043 0.00027 0.00021 0.00018 0.00011 0.00008 0.00018 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.65422 2.77401 2.64263 2.78629 2.64889 2.79877 2.39975 2.65137 1.88221 2.36626 2.82836 2.66759 2.68534 2.89567 2.90318 2.09587 2.08993 2.67504 2.06549 2.65340 2.06593 2.71272 2.69579 2.85834 2.08498 2.09478 2.09095 2.07830 2.09029 2.09183 2.08115 2.07978 2.09330 2.07955 2.08023 2.04520 2.11422 2.06085 1.90330 2.13697 2.05677 2.08943 1.95977 1.89840 1.91703 1.90895 1.93282 1.84288 2.10530 2.10461 2.07314 2.10687 2.13442 2.04169 2.09472 2.05042 2.13793 2.16117 2.01205 2.10956 1.99381 2.19276 2.09572 2.13823 2.06980 2.06988 1.96012 1.95744 1.90672 1.90636 1.89312 1.83492 2.12323 1.94097 2.21874 1.94178 1.83305 1.93661 1.91851 1.91361 1.91898 1.93829 1.81884 1.94002 1.91494 1.91414 1.93600 1.92215 1.82994 1.93080 1.92055 1.92473 1.93375 0.05032 -3.06086 -1.10687 3.10146 1.02872 2.67907 -0.50824 -0.82724 -2.88784 1.30898 -1.01452 2.23891 -1.05964 -3.12512 1.07260 -0.02246 3.09706 -3.09507 0.02874 0.03985 -3.11953 3.13140 0.01203 -0.00339 -3.12276 3.13497 0.00998 -0.01311 -3.13810 -0.14007 3.01930 1.97519 -1.14863 -2.29895 0.86041 2.74646 -1.38197 0.64523 0.63727 2.79203 -1.46397 -1.38668 0.76808 2.79527 3.11430 0.01565 -0.04837 3.13616 -3.09216 0.01739 0.03196 3.14151 0.07726 3.10701 -3.03490 -0.00514 -0.07053 -3.10473 3.02289 -0.01131 2.82635 -0.33881 0.64328 -2.52188 -1.34775 1.77028</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">0.000032 0.000007 0.005765 0.001196</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">-5.739550e-08</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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 8 10 10 11 11 12 13 15 15 15 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 17 13 18 14 19 9 16 35 16 9 10 11 9 15 20 21 13 22 12 23 14 14 16 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4045 1.4679 1.3984 1.4745 1.4017 1.4811 1.2699 1.403 0.996 1.2522 1.4967 1.4116 1.421 1.5323 1.5363 1.1091 1.1059 1.4156 1.093 1.4041 1.0932 1.4355 1.4266 1.5126 1.1033 1.1085 1.1065 1.0998 1.1061 1.107 1.1013 1.1006 1.1077 1.1004 1.1008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">12 13 14 16 9 9 10 9 9 9 15 15 20 4 4 7 7 7 13 7 7 12 1 1 11 2 2 10 3 3 12 8 8 8 16 16 24 5 5 6 1 1 1 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">17 18 19 35 10 11 11 15 20 21 20 21 21 7 8 8 13 22 22 12 23 23 11 14 14 10 14 14 12 13 13 16 24 25 24 25 25 6 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">117.1828 121.1297 118.0825 109.0538 122.4429 117.8412 119.7148 112.2844 108.7612 109.8522 109.3764 110.7405 105.5866 120.625 120.5841 118.7829 120.7131 122.2962 116.979 120.0217 117.4762 122.4948 123.8264 115.2846 120.866 114.2372 125.6339 120.0783 122.5151 118.5866 118.5951 112.3039 112.1473 109.2497 109.2303 108.4679 105.1352 121.6533 111.2089 127.1239 111.2553 105.0263 110.9578 109.9235 109.642 109.9507 111.0555 104.211 111.1526 109.7233 109.6721 110.9232 110.1256 104.8478 110.6288 110.0403 110.2823 110.7951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">17 17 12 12 12 18 18 13 13 13 19 19 14 14 14 35 35 10 10 11 11 9 9 11 11 9 9 10 10 15 15 20 20 21 21 9 9 9 20 20 20 21 21 21 7 7 22 22 7 7 23 23 1 1 11 11 2 2 10 10 8 8 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">12 12 17 17 17 13 13 18 18 18 14 14 19 19 19 16 16 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">11 14 26 27 28 10 14 29 30 31 12 13 32 33 34 6 15 4 8 4 8 13 22 13 22 12 23 12 23 4 7 4 7 4 7 16 24 25 16 24 25 16 24 25 2 14 2 14 1 14 1 14 3 13 3 13 3 12 3 12 5 6 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">2.8843 -175.3761 -63.4133 177.7051 58.9454 153.4953 -29.1094 -47.3724 -165.4412 75.0215 -58.1415 128.2756 -60.8084 -179.1496 61.3616 -1.2884 177.4487 -177.3384 1.6371 2.2817 -178.7428 179.4228 0.7056 -0.1904 -178.9076 179.6126 0.5699 -0.7565 -179.7992 -8.0581 172.9659 113.1316 -65.8444 -131.7595 49.2645 157.4452 -79.097 37.0532 36.6093 160.067 -83.7828 -79.3506 44.1071 160.2573 178.4568 0.9031 -2.7599 179.6864 -177.1753 0.9922 1.8177 179.9852 4.4538 178.0362 -173.8626 -0.2803 -4.081 -177.919 173.1742 -0.6638 161.9258 -19.4226 36.8509 -144.4975 -77.2309</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.153299"
                                 y3="1.633839"
                                 z3="-0.779587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.446492"
                                 y3="-2.848568"
                                 z3="-0.167181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.623401"
                                 y3="-1.067251"
                                 z3="-0.884362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.741197"
                                 y3="1.90508"
                                 z3="1.000505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.377672"
                                 y3="0.549706"
                                 z3="-0.341842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.301777"
                                 y3="-1.321235"
                                 z3="0.248319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.209477"
                                 y3="0.333163"
                                 z3="0.092982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.7461"
                                 y3="0.028803"
                                 z3="-0.091633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.58268"
                                 y3="0.862936"
                                 z3="0.403716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.053963"
                                 y3="-1.030746"
                                 z3="0.090443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.797058"
                                 y3="1.269527"
                                 z3="-0.185848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.085649"
                                 y3="0.819505"
                                 z3="-0.487074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.362598"
                                 y3="-1.484264"
                                 z3="-0.198263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.392235"
                                 y3="-0.568607"
                                 z3="-0.495661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.064383"
                                 y3="0.792554"
                                 z3="-0.003732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.234592"
                                 y3="-0.141205"
                                 z3="-0.001474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.933821"
                                 y3="3.068401"
                                 z3="-0.752277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.727745"
                                 y3="-3.475898"
                                 z3="-0.440778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.759325"
                                 y3="-0.546107"
                                 z3="-0.139821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.805532"
                                 y3="-0.910714"
                                 z3="0.510359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.560074"
                                 y3="-0.316424"
                                 z3="-1.131001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.707737"
                                 y3="-1.775449"
                                 z3="0.31658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.557622"
                                 y3="2.33082"
                                 z3="-0.150543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.156792"
                                 y3="1.534775"
                                 z3="-0.827996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.088664"
                                 y3="1.419046"
                                 z3="0.925482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.63546"
                                 y3="3.389979"
                                 z3="0.249919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.930733"
                                 y3="3.447698"
                                 z3="-1.011449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.197819"
                                 y3="3.353324"
                                 z3="-1.509937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.445767"
                                 y3="-3.209482"
                                 z3="0.339219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.462351"
                                 y3="-4.538907"
                                 z3="-0.409763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.09369"
                                 y3="-3.173369"
                                 z3="-1.42938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.626965"
                                 y3="-0.719716"
                                 z3="0.929559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.585254"
                                 y3="-1.136326"
                                 z3="-0.55041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.88838"
                                 y3="0.521357"
                                 z3="-0.35945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.190152"
                                 y3="-0.023446"
                                 z3="-0.334921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13549999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h6-7,15H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,8,15,11,10,7,9,12,13,16,14,4,5,6,1,2,3/E:(1,2)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:35OOOO1OO1C3CC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s7;s7;s1s11;s2s10;s3s12s13;s8;s5s6s15;s1;s2;s3;s8;s8;s10;s11;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.835308 0.000000 2.743695 2.902821 0.000000 5.215208 5.841406 6.416104 0.000000 9.602415 8.532076 10.145459 5.013565 0.000000 9.015396 6.931416 9.000349 4.863396 2.237467 0.000000 3.709636 3.596294 4.196107 2.375013 6.187293 5.356555 0.000000 6.152425 5.085548 6.511551 2.392282 3.677263 2.910267 2.561479 0.000000 4.942064 4.824631 5.699829 1.211342 4.862707 4.315835 1.504294 1.514825 0.000000 4.178857 2.304340 3.700333 3.559478 6.637065 5.365935 1.389120 2.999358 2.522454 0.000000 2.457055 4.169031 3.733185 2.872995 7.212436 6.640507 1.402725 3.755295 2.485167 2.433060 0.000000 1.374256 3.737059 2.466246 4.246895 8.468866 7.726424 2.416733 4.911963 3.775186 2.807971 1.397757 0.000000 3.642405 1.367234 2.399138 4.749552 8.004338 6.681310 2.420596 4.379742 3.813973 1.414763 2.811291 2.431783 0.000000 2.347467 2.490091 1.384017 5.044096 8.842259 7.766452 2.815776 5.188702 4.319507 2.454507 2.453428 1.421592 1.409619 0.000000 7.307848 6.607135 7.958417 2.764670 2.350447 2.462271 3.883387 1.526077 2.515913 4.504894 4.888177 6.169055 5.888452 6.616847 0.000000 8.608888 7.210697 8.949921 4.170738 1.378347 1.208048 5.048339 2.495921 3.809060 5.363632 6.197174 7.398966 6.735388 7.654762 1.497097 0.000000 1.451511 6.129030 4.194828 5.126534 9.654853 9.385903 4.251625 6.475887 5.157439 5.080036 2.850008 2.418111 4.847931 3.686054 7.396936 8.808419 0.000000 5.138609 1.452586 2.607786 7.141685 9.956098 8.342101 4.839537 6.509056 6.174011 3.661977 5.129483 4.343376 2.426736 2.927101 8.033909 8.643609 6.554948 0.000000 2.782227 4.034469 1.454736 7.040273 11.192601 10.098379 5.051367 7.527566 6.519345 4.735856 4.358693 3.022255 3.524388 2.393793 8.925713 10.003073 4.095392 3.577928 0.000000 6.606541 4.721657 6.580344 3.049877 3.952121 2.543311 2.908769 1.117416 2.156983 2.892654 4.268115 5.283198 4.266663 5.305271 2.179476 2.598932 7.097026 6.172681 7.601495 0.000000 6.047284 4.836659 6.233774 3.185743 3.993370 3.229412 2.728627 1.110888 2.168305 2.972435 3.831304 4.825735 4.197762 4.999262 2.182547 2.908536 6.464005 6.198364 7.389776 1.762808 0.000000 5.266159 2.454855 4.550007 3.883566 6.163443 4.616944 2.178188 2.752615 2.781042 1.088994 3.433471 3.896492 2.153170 3.424329 4.238433 4.823311 6.153559 3.907385 5.622130 2.277292 2.766839 0.000000 2.760257 5.255133 4.635124 2.605904 7.162909 6.915862 2.153690 4.027075 2.653823 3.407620 1.088540 2.175360 3.899376 3.448418 4.873474 6.299434 2.559772 6.205775 5.092262 4.717535 4.205856 4.322127 0.000000 7.310922 7.144730 8.203970 3.052153 2.477703 3.259791 4.227691 2.190944 2.931644 5.015564 5.002333 6.292528 6.322565 6.886539 1.113033 2.157244 7.254966 8.523710 9.181547 3.097985 2.463383 4.915650 4.828906 0.000000 7.443079 7.074206 8.302599 2.398428 2.757067 3.072350 4.113428 2.183982 2.619438 4.884683 5.012753 6.362146 6.277601 6.926216 1.120946 2.146341 7.406115 8.502386 9.125985 2.691939 3.094764 4.691080 4.855629 1.758613 0.000000 2.100492 6.364518 4.704202 4.682246 9.468573 9.230128 4.178806 6.354160 4.919584 5.121754 2.840058 2.729979 5.057597 4.035524 7.190191 8.629610 1.093997 6.901148 4.489485 6.940330 6.529773 6.153296 2.366347 7.123087 7.039517 0.000000 1.987020 6.821085 4.527181 6.212763 10.728930 10.467520 5.297304 7.557447 6.251513 6.024946 3.904608 3.253721 5.619683 4.331711 8.484525 9.894618 1.097666 7.050463 4.170945 8.166328 7.504231 7.110579 3.656016 8.312701 8.495755 1.808898 0.000000 2.098328 6.389910 4.686695 4.890355 9.097459 9.010378 4.181602 6.124244 4.914903 5.135894 2.838583 2.734789 5.081372 4.055625 6.931188 8.350325 1.094042 6.932690 4.862519 6.877291 6.020647 6.171121 2.362988 6.644791 7.013741 1.813826 1.805654 0.000000 4.979460 2.093753 2.473430 7.314413 10.540175 8.949484 5.096251 7.000810 6.471014 4.038950 5.229998 4.331907 2.757691 2.963305 8.516822 9.212981 6.392595 1.093128 3.008069 6.662759 6.826526 4.394151 6.267072 9.037105 8.861976 6.649621 6.810106 6.931607 0.000000 6.222296 1.986973 3.691297 7.821997 10.200226 8.430194 5.579291 6.934922 6.797347 4.284592 6.046589 5.372193 3.253465 3.971848 8.437274 8.874087 7.629596 1.096077 4.614262 6.462275 6.601083 4.267755 7.133606 8.993197 8.955215 7.958164 8.142729 7.972934 1.815338 0.000000 4.851292 2.100453 2.239056 7.420992 10.234780 8.759506 5.052154 6.793130 6.443635 4.017541 5.153660 4.224586 2.713928 2.854585 8.306565 8.977372 6.280423 1.096710 3.367463 6.609313 6.341625 4.410601 6.193800 8.665897 8.844312 6.790255 6.686840 6.588383 1.803664 1.817389 0.000000 3.260689 3.981238 2.101959 6.888256 11.150333 9.970247 5.019919 7.480989 6.429696 4.659743 4.457511 3.291555 3.537316 2.654827 8.871162 9.922288 4.477180 3.616822 1.091436 7.446759 7.487462 5.472601 5.199225 9.237214 8.974214 4.617098 4.649687 5.333062 2.818273 4.589723 3.733087 0.000000 3.693337 4.495330 1.991272 8.082844 12.082955 10.917857 6.012675 8.424931 7.502445 5.569293 5.371020 4.009554 4.251575 3.243559 9.855705 10.879369 4.974995 3.694722 1.095034 8.460580 8.207051 6.384504 6.120301 10.105409 10.113994 5.461616 4.895230 5.705468 3.109151 4.620591 3.336169 1.811682 0.000000 2.103482 4.820784 2.097470 6.907638 11.266101 10.373227 5.121353 7.655039 6.524854 5.097354 4.162789 2.821432 4.059512 2.727144 8.963930 10.150946 3.234509 4.544558 1.097439 7.874241 7.535027 6.086777 4.698219 9.113819 9.112860 3.698104 3.147326 4.072195 4.060595 5.611989 4.244604 1.808354 1.808317 0.000000 10.484813 9.088513 10.877699 5.932427 0.994321 2.364400 7.002863 4.451013 5.724945 7.326172 8.092560 9.315267 8.677684 9.599228 3.247457 1.987277 10.593797 10.502157 11.962493 4.552651 4.707144 6.746530 8.099665 3.445642 3.645357 10.418069 11.669645 10.045757 11.123312 10.656726 10.810979 11.904955 12.825597 12.090837 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6645658 0.1621232 0.1336443</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.75832 -10.03478 -9.98736 -9.97191 -9.96740 -9.96352 -9.95784 -9.93727 -9.93555 -9.91535 -9.91398 -9.90834 -9.90472 -9.90256 -1.03314 -1.00058 -0.98657 -0.98416 -0.96738 -0.94455 -0.78992 -0.73640 -0.70959 -0.70036 -0.66347 -0.65434 -0.62829 -0.61890 -0.56986 -0.55122 -0.53837 -0.50117 -0.47781 -0.47222 -0.46563 -0.45252 -0.44135 -0.43747 -0.43505 -0.42242 -0.41644 -0.40770 -0.40288 -0.39739 -0.39332 -0.39098 -0.38009 -0.37637 -0.35736 -0.35124 -0.34638 -0.34218 -0.33066 -0.32530 -0.31224 -0.31015 -0.30665 -0.29153 -0.28791 -0.27637 -0.26704 -0.23657 -0.23560 -0.20768 -0.19730 -0.18680</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.07638 -0.03825 -0.02609 -0.00360 0.02204 0.04300 0.05172 0.06715 0.08281 0.08504 0.09697 0.09972 0.10928 0.11465 0.13104 0.13812 0.15407 0.15967 0.16274 0.16549 0.17056 0.17431 0.17613 0.17921 0.18264 0.19072 0.19517 0.19968 0.20592 0.21031 0.21687 0.21867 0.22453 0.23656 0.24609 0.25430 0.25730 0.26599 0.26966 0.27364 0.27696 0.29648 0.29687 0.30376 0.30763 0.31125 0.31892 0.32788 0.33482 0.34616 0.35334 0.35819 0.36740 0.37255 0.37867 0.39002 0.39598 0.41422 0.41588 0.42863 0.43954 0.44809 0.45411 0.45986 0.47095 0.47566 0.48667 0.50245 0.51913 0.54068 0.54488 0.56542 0.57982 0.59425 0.60626 0.61722 0.62209 0.63908 0.64595 0.66624 0.68680 0.71832 0.73842 0.74678 0.75551 0.77689 0.78057 0.78351 0.80504 0.81777 0.82182 0.83229 0.84200 0.85644 0.86657 0.87374 0.90112 0.90593 0.90912 0.92751 0.93997 0.96227 0.97870 1.00206 1.02281 1.04179 1.04648 1.06302 1.07252 1.07772 1.10046 1.11076 1.11586 1.12604 1.14729 1.15043 1.16002 1.16808 1.20162 1.21386 1.23156 1.24983 1.30475 1.37265 1.40393 1.44186 1.55025 1.65938 1.69446 1.73819 1.79137 1.83722 22.28237 22.41091 22.51224 22.52233 22.53460 22.53915 22.58616 22.59470 22.62981 22.67000 22.69309 22.72550 22.81181 41.45452 41.53513 41.54073 41.54392 41.56456 41.58567</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13226 0.85941 0.93987 0.89625 1.16099 0.99415 1.30192 0.36831 0.16453 0.47246 1.13228 0.85939 0.94393 0.88967 1.12505 1.02461 1.30393 0.29705 0.21600 0.46580 1.13227 0.85943 0.93828 0.90775 0.96030 1.27985 1.21246 0.14817 0.42654 0.42609 1.13244 0.85922 0.97205 0.85189 1.34426 1.06690 0.99544 0.43235 0.22893 0.30381 1.13231 0.85943 0.95088 0.87620 0.99662 1.21263 1.25625 0.20034 0.42768 0.50643 1.13245 0.85924 0.97427 0.82869 1.30206 1.07851 1.03213 0.44736 0.19657 0.36016 1.17431 0.81382 0.75264 0.43187 0.90087 0.93047 0.79957 -0.08486 -0.35709 0.19667 1.17421 0.81417 0.72194 0.65886 0.86271 0.91395 0.92408 0.07493 0.13443 0.23817 1.17455 0.81370 0.79071 0.34517 0.94768 0.82792 0.71953 0.06448 0.09506 0.13847 1.17427 0.81396 0.74408 0.57999 0.91051 0.93614 0.80806 0.18080 0.14462 0.25165 1.17422 0.81396 0.73860 0.57194 0.89271 0.94981 0.82781 0.14572 0.19817 0.26896 1.17437 0.81383 0.77204 0.28848 0.85862 0.87206 0.83460 -0.01783 -0.10523 0.19545 1.17437 0.81384 0.77157 0.31060 0.95620 0.78075 0.82770 -0.04310 -0.02313 0.19529 1.17426 0.81392 0.75691 0.32604 0.79971 0.91826 0.87237 -0.01048 0.10786 0.21378 1.17419 0.81420 0.72198 0.65429 0.85241 0.90126 0.94981 0.06693 0.12827 0.24138 1.17462 0.81393 0.80999 0.21428 0.85919 0.87480 0.72345 0.08756 0.10144 0.16645 1.17433 0.81425 0.75190 0.68478 0.98407 0.68465 0.97954 0.21570 0.05705 0.18771 1.17435 0.81421 0.75403 0.67836 0.76127 0.90852 0.97271 0.07909 0.16411 0.19808 1.17434 0.81425 0.75050 0.68170 0.77543 0.97277 0.89919 0.10606 0.19937 0.16009 0.49943 0.23562 0.50620 0.23521 0.51342 0.22012 0.51315 0.20954 0.50266 0.23613 0.49354 0.22171 0.51585 0.25110 0.51447 0.24467 0.51607 0.25049 0.51931 0.26208 0.51748 0.25937 0.51232 0.23701 0.51892 0.26925 0.51754 0.25511 0.50875 0.21647 0.47262 0.15299</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2612 1.1987 -1.0697</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6354</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.5632 -107.9983 -114.1974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0411 -6.5011 -3.8672</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.6898 -3.7453 -9.9444 -1.0411 -6.5011 -3.8672</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.8023 32.8410 58.2569 -85.3220 8.8090 14.8157 2.4877 5.0053 -0.2341 6.2165</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5902.1130 -1779.7752 -284.7196 -202.2818 -352.9613 -207.9288 -34.8830 -247.3389 -14.8113 -1584.6138 -1296.3742 -369.6476 19.4678 -62.9967 -73.4412</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.285635"
                                 y3="1.725622"
                                 z3="-0.56559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.436167"
                                 y3="-2.817499"
                                 z3="-0.786019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.71537"
                                 y3="-1.007304"
                                 z3="-0.941146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.797422"
                                 y3="2.215959"
                                 z3="0.068181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.523391"
                                 y3="0.371311"
                                 z3="0.062839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.15211"
                                 y3="-1.183208"
                                 z3="1.103685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.232254"
                                 y3="0.425987"
                                 z3="-0.29984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.799282"
                                 y3="0.003102"
                                 z3="-0.132235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.613252"
                                 y3="0.973158"
                                 z3="-0.116582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.021308"
                                 y3="-0.954212"
                                 z3="-0.452869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.85042"
                                 y3="1.346348"
                                 z3="-0.309232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.164261"
                                 y3="0.883678"
                                 z3="-0.486114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.343914"
                                 y3="-1.433053"
                                 z3="-0.611794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.437488"
                                 y3="-0.517382"
                                 z3="-0.638047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.150215"
                                 y3="0.734158"
                                 z3="-0.105397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.266752"
                                 y3="-0.141968"
                                 z3="0.417709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.042377"
                                 y3="3.172568"
                                 z3="-0.5204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.652846"
                                 y3="-3.555064"
                                 z3="-0.399112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.825164"
                                 y3="-0.679185"
                                 z3="-0.016891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.725043"
                                 y3="-0.665361"
                                 z3="0.749671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.730357"
                                 y3="-0.660176"
                                 z3="-1.014496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.777298"
                                 y3="-1.700247"
                                 z3="-0.434527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.612059"
                                 y3="2.406747"
                                 z3="-0.191212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.430662"
                                 y3="1.126432"
                                 z3="-1.097765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.069686"
                                 y3="1.627028"
                                 z3="0.546575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.599352"
                                 y3="3.474809"
                                 z3="0.44742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.034479"
                                 y3="3.632312"
                                 z3="-0.638293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.379366"
                                 y3="3.488324"
                                 z3="-1.347592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.989738"
                                 y3="-3.262884"
                                 z3="0.614039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.339627"
                                 y3="-4.610877"
                                 z3="-0.396551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.465441"
                                 y3="-3.387919"
                                 z3="-1.122314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.61424"
                                 y3="-1.086065"
                                 z3="0.991586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.707183"
                                 y3="-1.17685"
                                 z3="-0.447419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.977416"
                                 y3="0.409801"
                                 z3="0.035167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.23333"
                                 y3="-0.205291"
                                 z3="0.457268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13549999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h6-7,15H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,8,15,11,10,7,9,12,13,16,14,4,5,6,1,2,3/E:(1,2)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:35OOOO1OO1C3CC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s7;s7;s1s11;s2s10;s3s12s13;s8;s5s6s15;s1;s2;s3;s8;s8;s10;s11;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.910099 0.000000 2.791881 2.914727 0.000000 5.145830 6.043298 6.465218 0.000000 9.922000 8.616474 10.379826 5.073218 0.000000 9.079830 7.046082 9.101894 4.886772 2.319548 0.000000 3.759684 3.679701 4.248450 2.406073 6.301820 5.363243 0.000000 6.338856 5.130521 6.641984 2.437340 3.747348 2.910434 2.607021 0.000000 4.976636 4.910822 5.744244 1.269886 4.950139 4.320009 1.496708 1.532292 0.000000 4.224932 2.363187 3.726570 3.691782 6.697466 5.407361 1.411616 2.995828 2.549437 0.000000 2.477870 4.231790 3.761240 2.812425 7.447297 6.665235 1.421034 3.893067 2.499213 2.449619 0.000000 1.404516 3.784016 2.487731 4.216296 8.720045 7.767160 2.446930 5.053455 3.796599 2.823330 1.404111 0.000000 3.708052 1.398411 2.431776 4.862679 8.099714 6.723364 2.457164 4.411190 3.844466 1.415568 2.839041 2.460896 0.000000 2.399099 2.512981 1.401740 5.089634 9.032075 7.815302 2.851640 5.286824 4.347658 2.462323 2.469898 1.435516 1.426550 0.000000 7.515760 6.654710 8.099296 2.785947 2.406642 2.478299 3.934869 1.536289 2.548221 4.513639 5.042091 6.327710 5.927791 6.726656 0.000000 8.808978 7.316867 9.125448 4.209304 1.403043 1.252153 5.116993 2.532171 3.857076 5.420445 6.337454 7.555713 6.813786 7.785298 1.512577 0.000000 1.467948 6.207364 4.254560 4.968419 9.984545 9.421256 4.279669 6.657415 5.164819 5.114854 2.860830 2.451791 4.909672 3.741052 7.606015 8.994878 0.000000 5.321070 1.474452 2.813154 7.302599 9.991654 8.294663 4.917563 6.515940 6.227697 3.700313 5.223089 4.466399 2.502292 3.054665 8.047692 8.662359 6.739991 0.000000 2.907631 4.080349 1.481065 7.228260 11.397351 10.052648 5.184491 7.655783 6.647810 4.831434 4.470664 3.121397 3.611278 2.472451 9.086408 10.115545 4.274091 3.624326 0.000000 6.601134 4.930081 6.667436 3.102727 3.996734 2.506820 2.916592 1.109105 2.161300 3.011973 4.237002 5.275602 4.358824 5.347839 2.172766 2.616185 7.043147 6.212228 7.589034 0.000000 6.487351 4.697464 6.455484 3.211652 4.075748 3.259623 2.816204 1.105927 2.173005 2.823747 4.164794 5.159454 4.166437 5.183505 2.187836 2.958555 6.946836 6.143123 7.621121 1.764183 0.000000 5.316125 2.504242 4.573937 4.077994 6.128320 4.666090 2.199110 2.661052 2.819042 1.093013 3.456430 3.915623 2.145311 3.431536 4.172675 4.828015 6.192061 3.899679 5.710041 2.503402 2.287477 0.000000 2.784259 5.322189 4.674258 2.430902 7.424433 6.913045 2.155940 4.173516 2.648162 3.422498 1.093248 2.194547 3.931484 3.475972 5.048186 6.436393 2.569298 6.304857 5.225287 4.632425 4.610376 4.342455 0.000000 7.757802 7.076118 8.422303 3.079034 2.509328 3.271285 4.330581 2.203524 2.987308 4.956310 5.344154 6.627674 6.335051 7.077072 1.103324 2.145820 7.769578 8.519426 9.492042 3.087504 2.467780 4.666590 5.281107 0.000000 7.439582 7.200280 8.352252 2.395597 2.798481 3.062587 4.109112 2.170678 2.627050 4.939425 5.001863 6.362477 6.325582 6.953067 1.108499 2.139841 7.355853 8.540541 9.206220 2.665401 3.076044 4.782587 4.803231 1.756347 0.000000 2.134673 6.516709 4.823168 4.589133 9.643860 9.067136 4.227493 6.444687 4.931773 5.203176 2.856856 2.788323 5.175439 4.140293 7.305712 8.657802 1.106479 7.080861 4.735556 6.751410 6.902253 6.241858 2.344768 7.571232 6.920996 0.000000 2.049761 6.955078 4.660429 6.042866 11.072233 10.517468 5.347904 7.754196 6.264196 6.097222 3.933464 3.328042 5.735658 4.446386 8.698994 10.093226 1.099786 7.322875 4.427227 8.129426 8.020598 7.185465 3.662628 8.840201 8.432234 1.806424 0.000000 2.130720 6.400655 4.707524 4.590086 9.537514 9.195385 4.158876 6.359423 4.876725 5.108531 2.829121 2.751835 5.082668 4.068478 7.194714 8.646296 1.106134 7.112223 5.012068 6.906997 6.590165 6.141619 2.372846 7.212311 6.974422 1.808492 1.806443 0.000000 5.134616 2.138250 2.834216 7.296067 10.198570 8.417512 4.982387 6.688524 6.298046 3.908944 5.164701 4.368722 2.749488 3.067651 8.214187 8.828833 6.534889 1.106950 3.231464 6.278873 6.491973 4.210925 6.200525 8.789694 8.587856 6.751049 7.085447 7.056867 0.000000 6.408957 2.045515 3.895509 7.996052 10.177737 8.374111 5.656318 6.911371 6.847268 4.330009 6.141164 5.498083 3.337115 4.101780 8.412623 8.859524 7.816088 1.101297 4.666931 6.521641 6.457138 4.264790 7.230056 8.901979 8.993344 8.133761 8.419094 8.154945 1.805830 0.000000 5.146899 2.134579 2.400544 7.779361 10.738397 9.169406 5.375434 7.192082 6.769314 4.270028 5.469252 4.510472 2.929677 3.087261 8.719166 9.442407 6.601611 1.100577 3.226150 7.017032 6.770534 4.617589 6.525863 9.095516 9.203968 7.093039 7.059867 6.965129 1.804674 1.813786 0.000000 3.477869 4.032107 2.132985 7.270863 11.270907 9.767476 5.238567 7.576910 6.652074 4.816519 4.666380 3.473598 3.658723 2.778013 9.018440 9.942568 4.784643 3.446311 1.107730 7.355310 7.625540 5.610677 5.442077 9.543101 9.108758 5.015721 5.025506 5.602808 2.742278 4.418721 3.329691 0.000000 3.781825 4.587806 2.059086 8.252036 12.338724 10.969513 6.153680 8.593694 7.636803 5.690235 5.474831 4.098728 4.373874 3.340980 10.046752 11.056522 5.101368 3.871332 1.100446 8.532120 8.472345 6.505583 6.234428 10.416524 10.219439 5.665446 5.095333 5.800735 3.586466 4.809945 3.220204 1.809282 0.000000 2.225852 4.861096 2.134042 7.011542 11.500905 10.309544 5.220455 7.789125 6.616442 5.163498 4.245919 2.900023 4.125167 2.786417 9.134474 10.266146 3.418466 4.616533 1.100810 7.809889 7.852160 6.147329 4.805765 9.503106 9.142934 3.901207 3.424508 4.259013 4.215990 5.687840 4.248353 1.812250 1.811880 0.000000 10.743524 9.139451 11.066744 5.963467 0.996021 2.388652 7.070134 4.477915 5.770903 7.349763 8.266930 9.507395 8.730374 9.737651 3.271812 1.967995 10.860752 10.473340 12.077115 4.541126 4.759178 6.686594 8.294179 3.470816 3.657050 10.498803 11.953701 10.454867 10.671672 10.572592 11.273327 11.892274 13.008431 12.233513 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6411218 0.1582346 0.1293048</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= 212 212 212 213 213 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9012 LenP2D= 28716.</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= 222 RedAO= T EigKep= 3.28D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 212 213 214 214 214 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-954.745618095211</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.737927255192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007690840020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.998896180031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260968924839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.951861596230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047034583801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.080219765582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128358169352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.090833290927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010613525345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.091811055630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000977764703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.091955543482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144487852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.091969735211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014191729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.091936947666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032787545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.091936752171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000195495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.091937240073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000487902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.091937289621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.091937307691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.091937308840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.091937308952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.091937308992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-955.091937309</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.518363422590e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.076197241280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.749313321882e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.28304406e+00 4.71609206e-01 -4.20844205e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008829862 0.004183670 -0.005782404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000534861 -0.009070144 0.000379824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001565743 0.004759155 -0.006894327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010527811 0.069725566 0.036156748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020063488 0.022539770 -0.008343555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009777269 -0.067991132 0.016981941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014772324 0.007710676 0.003567222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004734104 -0.010563057 -0.002108807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018309192 -0.063256229 -0.034328154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003961012 -0.002377909 -0.003042862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006203162 0.007897901 0.001361199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005212898 -0.007922186 0.004112229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019708639 0.007152325 0.003163915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013164663 -0.002908629 -0.001120233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006485675 0.009698569 0.003674282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007334109 0.049608802 -0.012806017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012218244 -0.002645765 -0.003968338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004237413 -0.014421458 -0.003770168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013003682 -0.001379453 -0.010770012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000802977 0.004321082 -0.001821669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001183103 0.001408963 0.003247959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000876381 -0.002326777 0.000121882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001465920 0.002804032 0.000552675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002026023 -0.005533681 0.003491768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000403378 -0.005937512 -0.004953723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003041387 0.005333242 0.005452260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001185224 0.008422974 0.000171429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005178482 0.005206859 -0.003527587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007265918 -0.002571011 0.002820979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006041688 -0.005648558 0.000019103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003732003 -0.003559484 -0.000644521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001097878 -0.001203172 0.010067915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008464254 0.000350892 0.004312968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003066921 0.001034881 0.002662049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003257722 -0.002843203 0.001564028</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069725566</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015010234</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">-955.115348083029</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115364799504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016716475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115364570467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000229037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115364908153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115364918159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115364926835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115364927126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115364927198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115364927191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-955.115364927</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.507369318792e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.033175488999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.728523176312e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.507369318792D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6800.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T17:57:19.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.290156 -0.257706 -0.291146 -0.187300 -0.418790 -0.211448 0.441749 -0.517448 0.082731 -0.544072 -0.581913 0.313618 0.235910 0.027359 -0.504699 0.174304 -0.533975 -0.504726 -0.533693 0.264950 0.258593 0.266463 0.277312 0.261205 0.284749 0.233050 0.240860 0.233438 0.218611 0.223146 0.250668 0.211833 0.227353 0.274780 0.374392</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                               size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13231 0.85938 0.94199 0.90763 1.13903 0.98088 1.31252 0.36259 0.17196 0.48303 1.13231 0.85941 0.94212 0.90108 1.14399 1.00265 1.28728 0.32898 0.21771 0.46750 1.13231 0.85944 0.93971 0.91159 0.96204 1.30380 1.16618 0.16311 0.44444 0.40574 1.13254 0.85917 0.97443 0.87084 1.33623 1.06234 0.96732 0.45466 0.22273 0.35937 1.13238 0.85936 0.95568 0.88983 0.99073 1.21115 1.23927 0.20957 0.44239 0.48345 1.13254 0.85916 0.97726 0.85256 1.30326 1.04310 1.02835 0.46356 0.25714 0.32612 1.17434 0.81381 0.74990 0.47607 0.89860 0.91755 0.79753 -0.09622 -0.33290 0.22679 1.17421 0.81416 0.72086 0.66958 0.85165 0.90684 0.93762 0.07646 0.14371 0.22085 1.17464 0.81371 0.78946 0.37166 0.93410 0.85664 0.66188 0.03941 0.06569 0.18275 1.17431 0.81394 0.74501 0.60191 0.91744 0.93302 0.78501 0.15264 0.14336 0.24247 1.17426 0.81398 0.74066 0.58302 0.89516 0.95608 0.79861 0.12945 0.18763 0.26160 1.17442 0.81385 0.76875 0.33262 0.84830 0.85939 0.83464 -0.02374 -0.10561 0.21123 1.17442 0.81387 0.76772 0.34311 0.95061 0.76684 0.82272 -0.06914 -0.02045 0.20712 1.17435 0.81393 0.75964 0.35575 0.78849 0.90985 0.85581 -0.02600 0.08660 0.21865 1.17420 0.81419 0.72391 0.65343 0.85207 0.90910 0.93986 0.06644 0.13576 0.22628 1.17472 0.81394 0.81016 0.24936 0.83396 0.82472 0.75121 0.08334 0.11705 0.15863 1.17436 0.81429 0.74906 0.69030 0.97788 0.68376 0.97086 0.22078 0.06037 0.19095 1.17438 0.81431 0.75107 0.68146 0.79309 0.88350 0.94786 0.10687 0.15957 0.18547 1.17438 0.81429 0.74888 0.69191 0.78842 0.98511 0.85152 0.11733 0.20541 0.14405 0.50122 0.22544 0.50917 0.24354 0.51233 0.21590 0.50771 0.20124 0.50647 0.23407 0.49764 0.21512 0.51153 0.25975 0.51303 0.24479 0.51087 0.25439 0.51331 0.28135 0.51385 0.25603 0.51087 0.23656 0.51253 0.27982 0.51415 0.25353 0.50782 0.22037 0.47335 0.15054</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.291320 -0.283029 -0.288357 -0.239622 -0.413803 -0.243058 0.374540 -0.515946 0.110046 -0.509098 -0.540456 0.286143 0.243168 0.062932 -0.495242 0.182906 -0.532622 -0.497582 -0.521288 0.273335 0.247285 0.271770 0.291042 0.259462 0.287246 0.228725 0.242184 0.234741 0.205337 0.230116 0.252572 0.207643 0.232315 0.271808 0.376112</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">-1.37591225e+00 5.39645247e-02 2.65951118e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4972 0.1372 0.6760</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5646</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.2911 -106.7469 -115.9513</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5750 -7.7520 -1.3788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.7053 -2.7505 -11.9549 -2.5750 -7.7520 -1.3788</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.8585 8.8924 83.2220 -89.4243 -14.5779 46.0156 0.5248 11.5957 21.3465 20.9437</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6044.1652 -1830.2758 -318.5285 -253.5156 -268.5587 -216.7097 -38.2026 -365.5261 -19.3257 -1554.3934 -1379.0840 -398.4317 51.5182 -116.6675 -43.4896</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-955.1153649</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.218E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.077E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.9330619,-2.0448991,-8.8881628,-1.9144581,-5.7634506,-1.0251244</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H16O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3759122 0.0539645 0.2659511</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.28563544"
                        y3="1.7256222"
                        z3="-0.56559041">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020043 0.000007995 0.000000540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016943 -0.000000793 -0.000017033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000029950 0.000014155 -0.000009682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002144 0.000009153 -0.000001522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001837 0.000009146 -0.000002660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002629 -0.000022853 0.000016970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000019596 0.000016203 -0.000006238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007707 -0.000012229 0.000028923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005757 -0.000004104 -0.000003447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000311 -0.000010534 0.000007935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020834 0.000009517 -0.000002724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006082 -0.000022276 -0.000005762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010959 0.000001745 0.000023777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017177 -0.000012659 0.000010636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000332 -0.000006541 -0.000000552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004480 0.000031774 -0.000022575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001278 -0.000011314 -0.000004197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018372 0.000009052 -0.000002251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000028895 -0.000015993 -0.000001457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011419 0.000000126 -0.000011281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013963 0.000009975 -0.000012465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005016 0.000005887 -0.000004561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008297 -0.000000241 0.000003414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008007 -0.000000458 0.000001039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003623 0.000009078 -0.000004755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001680 -0.000000094 0.000002671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002381 -0.000000850 -0.000000041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001894 0.000001380 0.000000855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000720 -0.000008519 0.000000742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000246 -0.000005252 0.000007315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000176 -0.000004175 -0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001665 0.000002546 0.000005599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003699 -0.000002702 0.000005057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005531 0.000001641 -0.000000243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001497 0.000002218 -0.000000934</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-1.43616664"
                        y3="-2.81749854"
                        z3="-0.7860189"/>
                  <atom elementType="O"
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                        x3="-3.71536956"
                        y3="-1.00730442"
                        z3="-0.94114639"/>
                  <atom elementType="O"
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                        x3="1.79742201"
                        y3="2.21595891"
                        z3="0.06818069"/>
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                        x3="6.52339131"
                        y3="0.3713111"
                        z3="0.06283928"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.15210977"
                        y3="-1.18320803"
                        z3="1.10368531"/>
                  <atom elementType="C"
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                        x3="0.23225413"
                        y3="0.42598716"
                        z3="-0.2998405"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.79928219"
                        y3="0.00310213"
                        z3="-0.13223512"/>
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                        x3="1.61325203"
                        y3="0.97315753"
                        z3="-0.11658249"/>
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                        x3="-0.0213082"
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                        z3="-0.48611366"/>
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                        x3="-1.34391438"
                        y3="-1.43305338"
                        z3="-0.61179366"/>
                  <atom elementType="C"
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                        x3="-2.43748778"
                        y3="-0.51738236"
                        z3="-0.63804715"/>
                  <atom elementType="C"
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                        x3="4.15021514"
                        y3="0.73415787"
                        z3="-0.10539711"/>
                  <atom elementType="C"
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                        y3="-0.14196812"
                        z3="0.41770864"/>
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                        x3="-3.0423772"
                        y3="3.17256834"
                        z3="-0.52039953"/>
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                        x3="-2.6528464"
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                        z3="-0.63829294"/>
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                        x3="-4.97741603"
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                        id="a35"
                        x3="7.2333304"
                        y3="-0.20529075"
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
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                  <bond atomRefs2="a2 a18" order="S"/>
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                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
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                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a15 a16" order="S"/>
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                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13549999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h6-7,15H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,8,15,11,10,7,9,12,13,16,14,4,5,6,1,2,3/E:(1,2)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:35OOOO1OO1C3CC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s7;s7;s1s11;s2s10;s3s12s13;s8;s5s6s15;s1;s2;s3;s8;s8;s10;s11;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290094</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H16O6)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.28564"
                        y3="1.72562"
                        z3="-0.56559"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.43617"
                        y3="-2.8175"
                        z3="-0.78602"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.71537"
                        y3="-1.0073"
                        z3="-0.94115"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.79742"
                        y3="2.21596"
                        z3="0.06818"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.52339"
                        y3="0.37131"
                        z3="0.06284"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.15211"
                        y3="-1.18321"
                        z3="1.10369"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.23225"
                        y3="0.42599"
                        z3="-0.29984"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.79928"
                        y3="0.0031"
                        z3="-0.13224"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.61325"
                        y3="0.97316"
                        z3="-0.11658"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.02131"
                        y3="-0.95421"
                        z3="-0.45287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.85042"
                        y3="1.34635"
                        z3="-0.30923"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.16426"
                        y3="0.88368"
                        z3="-0.48611"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.34391"
                        y3="-1.43305"
                        z3="-0.61179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.43749"
                        y3="-0.51738"
                        z3="-0.63805"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.15022"
                        y3="0.73416"
                        z3="-0.1054"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.26675"
                        y3="-0.14197"
                        z3="0.41771"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.04238"
                        y3="3.17257"
                        z3="-0.5204"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.65285"
                        y3="-3.55506"
                        z3="-0.39911"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.82516"
                        y3="-0.67919"
                        z3="-0.01689"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.72504"
                        y3="-0.66536"
                        z3="0.74967"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.73036"
                        y3="-0.66018"
                        z3="-1.0145"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.7773"
                        y3="-1.70025"
                        z3="-0.43453"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.61206"
                        y3="2.40675"
                        z3="-0.19121"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.43066"
                        y3="1.12643"
                        z3="-1.09777"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.06969"
                        y3="1.62703"
                        z3="0.54658"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.59935"
                        y3="3.47481"
                        z3="0.44742"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.03448"
                        y3="3.63231"
                        z3="-0.63829"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.37937"
                        y3="3.48832"
                        z3="-1.34759"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.98974"
                        y3="-3.26288"
                        z3="0.61404"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.33963"
                        y3="-4.61088"
                        z3="-0.39655"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.46544"
                        y3="-3.38792"
                        z3="-1.12231"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.61424"
                        y3="-1.08607"
                        z3="0.99159"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.70718"
                        y3="-1.17685"
                        z3="-0.44742"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.97742"
                        y3="0.4098"
                        z3="0.03517"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.23333"
                        y3="-0.20529"
                        z3="0.45727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C13H16O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13549999999987</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/C13H16O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h6-7,15H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,8,15,11,10,7,9,12,13,16,14,4,5,6,1,2,3/E:(1,2)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:35OOOO1OO1C3CC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s7;s7;s1s11;s2s10;s3s12s13;s8;s5s6s15;s1;s2;s3;s8;s8;s10;s11;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;/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-20954.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=000290094-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=7GB</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">000290094</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000121 0.000034 0.139208 0.029088</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">-9.436378e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1398.8000569634</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.285635"
                                 y3="1.725622"
                                 z3="-0.56559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.436167"
                                 y3="-2.817499"
                                 z3="-0.786019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.71537"
                                 y3="-1.007304"
                                 z3="-0.941146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.797422"
                                 y3="2.215959"
                                 z3="0.068181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.523391"
                                 y3="0.371311"
                                 z3="0.062839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.15211"
                                 y3="-1.183208"
                                 z3="1.103685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.232254"
                                 y3="0.425987"
                                 z3="-0.29984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.799282"
                                 y3="0.003102"
                                 z3="-0.132235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.613252"
                                 y3="0.973158"
                                 z3="-0.116582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.021308"
                                 y3="-0.954212"
                                 z3="-0.452869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.85042"
                                 y3="1.346348"
                                 z3="-0.309232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.164261"
                                 y3="0.883678"
                                 z3="-0.486114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.343914"
                                 y3="-1.433053"
                                 z3="-0.611794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.437488"
                                 y3="-0.517382"
                                 z3="-0.638047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.150215"
                                 y3="0.734158"
                                 z3="-0.105397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.266752"
                                 y3="-0.141968"
                                 z3="0.417709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.042377"
                                 y3="3.172568"
                                 z3="-0.5204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.652846"
                                 y3="-3.555064"
                                 z3="-0.399112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.825164"
                                 y3="-0.679185"
                                 z3="-0.016891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.725043"
                                 y3="-0.665361"
                                 z3="0.749671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.730357"
                                 y3="-0.660176"
                                 z3="-1.014496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.777298"
                                 y3="-1.700247"
                                 z3="-0.434527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.612059"
                                 y3="2.406747"
                                 z3="-0.191212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.430662"
                                 y3="1.126432"
                                 z3="-1.097765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.069686"
                                 y3="1.627028"
                                 z3="0.546575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.599352"
                                 y3="3.474809"
                                 z3="0.44742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.034479"
                                 y3="3.632312"
                                 z3="-0.638293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.379366"
                                 y3="3.488324"
                                 z3="-1.347592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.989738"
                                 y3="-3.262884"
                                 z3="0.614039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.339627"
                                 y3="-4.610877"
                                 z3="-0.396551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.465441"
                                 y3="-3.387919"
                                 z3="-1.122314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.61424"
                                 y3="-1.086065"
                                 z3="0.991586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.707183"
                                 y3="-1.17685"
                                 z3="-0.447419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.977416"
                                 y3="0.409801"
                                 z3="0.035167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.23333"
                                 y3="-0.205291"
                                 z3="0.457268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13549999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h6-7,15H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,8,15,11,10,7,9,12,13,16,14,4,5,6,1,2,3/E:(1,2)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:35OOOO1OO1C3CC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s7;s7;s1s11;s2s10;s3s12s13;s8;s5s6s15;s1;s2;s3;s8;s8;s10;s11;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.910099 0.000000 2.791881 2.914728 0.000000 5.145830 6.043298 6.465218 0.000000 9.921999 8.616474 10.379826 5.073218 0.000000 9.079830 7.046083 9.101894 4.886772 2.319548 0.000000 3.759683 3.679701 4.248451 2.406074 6.301820 5.363243 0.000000 6.338855 5.130522 6.641984 2.437340 3.747348 2.910435 2.607021 0.000000 4.976636 4.910823 5.744245 1.269886 4.950139 4.320009 1.496708 1.532293 0.000000 4.224932 2.363187 3.726570 3.691782 6.697466 5.407361 1.411616 2.995828 2.549437 0.000000 2.477870 4.231790 3.761241 2.812424 7.447296 6.665235 1.421033 3.893066 2.499213 2.449619 0.000000 1.404516 3.784016 2.487731 4.216296 8.720044 7.767159 2.446929 5.053455 3.796599 2.823330 1.404111 0.000000 3.708051 1.398412 2.431777 4.862679 8.099713 6.723364 2.457163 4.411189 3.844466 1.415568 2.839040 2.460896 0.000000 2.399098 2.512982 1.401740 5.089634 9.032074 7.815302 2.851640 5.286824 4.347658 2.462324 2.469897 1.435516 1.426551 0.000000 7.515760 6.654711 8.099296 2.785947 2.406642 2.478299 3.934869 1.536289 2.548220 4.513639 5.042090 6.327710 5.927790 6.726656 0.000000 8.808978 7.316868 9.125448 4.209304 1.403043 1.252153 5.116993 2.532171 3.857076 5.420445 6.337454 7.555713 6.813786 7.785298 1.512578 0.000000 1.467947 6.207364 4.254560 4.968419 9.984544 9.421255 4.279668 6.657414 5.164819 5.114854 2.860830 2.451791 4.909671 3.741051 7.606014 8.994878 0.000000 5.321070 1.474451 2.813155 7.302599 9.991654 8.294663 4.917563 6.515940 6.227697 3.700313 5.223089 4.466398 2.502292 3.054665 8.047691 8.662358 6.739991 0.000000 2.907631 4.080349 1.481065 7.228260 11.397351 10.052648 5.184491 7.655782 6.647810 4.831433 4.470664 3.121396 3.611278 2.472451 9.086407 10.115545 4.274091 3.624326 0.000000 6.601133 4.930082 6.667436 3.102727 3.996733 2.506820 2.916592 1.109104 2.161300 3.011973 4.237002 5.275602 4.358824 5.347839 2.172766 2.616185 7.043147 6.212228 7.589034 0.000000 6.487350 4.697464 6.455484 3.211652 4.075748 3.259623 2.816203 1.105926 2.173006 2.823746 4.164793 5.159453 4.166436 5.183505 2.187836 2.958555 6.946835 6.143122 7.621120 1.764183 0.000000 5.316125 2.504242 4.573937 4.077994 6.128320 4.666091 2.199110 2.661052 2.819043 1.093012 3.456430 3.915622 2.145310 3.431536 4.172676 4.828016 6.192061 3.899678 5.710041 2.503403 2.287477 0.000000 2.784259 5.322189 4.674258 2.430902 7.424432 6.913044 2.155939 4.173516 2.648161 3.422499 1.093248 2.194547 3.931484 3.475972 5.048185 6.436393 2.569298 6.304857 5.225286 4.632425 4.610375 4.342455 0.000000 7.757801 7.076119 8.422303 3.079034 2.509327 3.271285 4.330582 2.203524 2.987309 4.956310 5.344153 6.627673 6.335050 7.077072 1.103324 2.145821 7.769578 8.519425 9.492042 3.087504 2.467780 4.666591 5.281106 0.000000 7.439582 7.200281 8.352252 2.395597 2.798481 3.062587 4.109112 2.170678 2.627050 4.939425 5.001863 6.362477 6.325581 6.953067 1.108499 2.139841 7.355853 8.540541 9.206219 2.665401 3.076044 4.782587 4.803231 1.756347 0.000000 2.134673 6.516710 4.823168 4.589134 9.643860 9.067137 4.227494 6.444688 4.931773 5.203178 2.856857 2.788324 5.175439 4.140293 7.305712 8.657803 1.106479 7.080861 4.735556 6.751411 6.902253 6.241859 2.344769 7.571233 6.920997 0.000000 2.049761 6.955078 4.660428 6.042866 11.072233 10.517468 5.347904 7.754196 6.264196 6.097223 3.933465 3.328042 5.735657 4.446385 8.698994 10.093227 1.099786 7.322875 4.427226 8.129426 8.020598 7.185465 3.662629 8.840201 8.432234 1.806424 0.000000 2.130720 6.400656 4.707523 4.590085 9.537514 9.195385 4.158876 6.359423 4.876725 5.108531 2.829122 2.751835 5.082668 4.068478 7.194714 8.646296 1.106134 7.112223 5.012068 6.906997 6.590165 6.141619 2.372846 7.212311 6.974422 1.808492 1.806443 0.000000 5.134615 2.138250 2.834217 7.296066 10.198569 8.417511 4.982387 6.688523 6.298045 3.908943 5.164700 4.368721 2.749488 3.067651 8.214187 8.828833 6.534888 1.106951 3.231464 6.278873 6.491972 4.210925 6.200524 8.789693 8.587855 6.751050 7.085446 7.056866 0.000000 6.408957 2.045515 3.895509 7.996052 10.177737 8.374112 5.656317 6.911371 6.847268 4.330009 6.141164 5.498082 3.337115 4.101780 8.412623 8.859524 7.816087 1.101296 4.666930 6.521641 6.457138 4.264790 7.230055 8.901979 8.993344 8.133761 8.419093 8.154944 1.805830 0.000000 5.146899 2.134579 2.400545 7.779361 10.738397 9.169406 5.375434 7.192081 6.769314 4.270028 5.469252 4.510472 2.929677 3.087262 8.719166 9.442408 6.601611 1.100577 3.226150 7.017032 6.770533 4.617588 6.525863 9.095516 9.203968 7.093040 7.059867 6.965129 1.804674 1.813785 0.000000 3.477869 4.032108 2.132985 7.270863 11.270907 9.767476 5.238567 7.576910 6.652074 4.816519 4.666380 3.473598 3.658724 2.778012 9.018440 9.942568 4.784643 3.446312 1.107730 7.355310 7.625539 5.610677 5.442077 9.543101 9.108758 5.015721 5.025506 5.602807 2.742278 4.418720 3.329691 0.000000 3.781825 4.587805 2.059085 8.252036 12.338724 10.969513 6.153680 8.593694 7.636803 5.690235 5.474831 4.098728 4.373874 3.340979 10.046752 11.056522 5.101368 3.871332 1.100446 8.532121 8.472344 6.505583 6.234428 10.416523 10.219439 5.665446 5.095332 5.800735 3.586466 4.809944 3.220204 1.809282 0.000000 2.225852 4.861096 2.134042 7.011542 11.500905 10.309544 5.220455 7.789124 6.616442 5.163499 4.245919 2.900023 4.125167 2.786417 9.134474 10.266147 3.418466 4.616533 1.100809 7.809889 7.852159 6.147329 4.805766 9.503106 9.142934 3.901207 3.424508 4.259013 4.215990 5.687840 4.248354 1.812250 1.811880 0.000000 10.743523 9.139451 11.066744 5.963467 0.996021 2.388651 7.070134 4.477915 5.770903 7.349762 8.266929 9.507394 8.730373 9.737650 3.271812 1.967995 10.860751 10.473340 12.077114 4.541125 4.759178 6.686594 8.294179 3.470816 3.657050 10.498803 11.953701 10.454867 10.671671 10.572592 11.273327 11.892274 13.008430 12.233512 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H16O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.252182"
                                 y3="-1.957894"
                                 z3="-0.014236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.708594"
                                 y3="2.685885"
                                 z3="-0.416373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.878963"
                                 y3="0.741317"
                                 z3="-0.354822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.888001"
                                 y3="-2.13799"
                                 z3="0.145928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.473225"
                                 y3="-0.013846"
                                 z3="-0.302703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.112865"
                                 y3="1.464065"
                                 z3="0.857255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.190338"
                                 y3="-0.44792"
                                 z3="-0.079449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.731643"
                                 y3="0.129199"
                                 z3="-0.151974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.612861"
                                 y3="-0.909959"
                                 z3="-0.023917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.159123"
                                 y3="0.913358"
                                 z3="-0.211582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.831037"
                                 y3="-1.431487"
                                 z3="0.013954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.181125"
                                 y3="-1.049725"
                                 z3="-0.041263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.517236"
                                 y3="1.310881"
                                 z3="-0.248145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.551288"
                                 y3="0.331208"
                                 z3="-0.170529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.120904"
                                 y3="-0.519438"
                                 z3="-0.248953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.22615"
                                 y3="0.426107"
                                 z3="0.166099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.918914"
                                 y3="-3.387276"
                                 z3="0.011643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.926523"
                                 y3="3.352363"
                                 z3="0.080078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.87662"
                                 y3="0.354748"
                                 z3="0.669287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.699143"
                                 y3="0.799045"
                                 z3="0.731408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.541458"
                                 y3="0.780091"
                                 z3="-1.025612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.591271"
                                 y3="1.705984"
                                 z3="-0.269275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.519222"
                                 y3="-2.474739"
                                 z3="0.111874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.331459"
                                 y3="-0.902137"
                                 z3="-1.262132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.155091"
                                 y3="-1.410289"
                                 z3="0.409822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.370788"
                                 y3="-3.654712"
                                 z3="0.934861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.88811"
                                 y3="-3.906512"
                                 z3="-0.012504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.317467"
                                 y3="-3.669376"
                                 z3="-0.872785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.14995"
                                 y3="3.048645"
                                 z3="1.120835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.678698"
                                 y3="4.425019"
                                 z3="0.051005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.790991"
                                 y3="3.131101"
                                 z3="-0.564133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.598203"
                                 y3="0.78157"
                                 z3="1.652838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.823117"
                                 y3="0.795265"
                                 z3="0.321335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.957406"
                                 y3="-0.740948"
                                 z3="0.737873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.180528"
                                 y3="0.607353"
                                 z3="0.022706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13549999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h6-7,15H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,8,15,11,10,7,9,12,13,16,14,4,5,6,1,2,3/E:(1,2)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:35OOOO1OO1C3CC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s7;s7;s1s11;s2s10;s3s12s13;s8;s5s6s15;s1;s2;s3;s8;s8;s10;s11;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6411218 0.1582346 0.1293048</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= 10731 NPrTT= 55062 LenC2= 9012 LenP2D= 28716.</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= 222 RedAO= T EigKep= 3.28D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 212 212 212 212 213 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-954.769554734472</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.691101182875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.078453551597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.998814233349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.307713050474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.881354098285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.117460135064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.076616257395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195262159110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.114338801537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037722544143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115203710634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000864909097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115391286820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187576186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115412317015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021030195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115389087934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023229081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115386927440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002160494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115389553939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002626499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115389571017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115389586479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115389589797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115389589965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115389589965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.115389589988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-955.115389590</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.507367823369e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.033175222661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.728522993771e+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">Keep J ints in memory in canonical form, NReq=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   939524096 MDV=   632986712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986712 LenY=   632936987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523520 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="9">Keep J ints in memory in canonical form, NReq=311922967.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 5.28D+02 1.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.38D+02 3.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 7.15D-01 6.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.18D-04 1.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.50D-08 1.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.19D-12 1.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.11D-15 3.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 508 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 174.95 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">246.122 9.210 186.342 5.005 1.281 92.393</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">411.053 39.947 381.542 5.013 -1.457 156.905</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">PT2357.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T18:07:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.81060 -18.80531 -18.79350 -18.79114 -18.76778 -18.75446 -10.03913 -9.99041 -9.97789 -9.97487 -9.97456 -9.95883 -9.94690 -9.94485 -9.92345 -9.91597 -9.91268 -9.91150 -9.90992 -1.01669 -0.98589 -0.97071 -0.95505 -0.94872 -0.93616 -0.78712 -0.73226 -0.70636 -0.69814 -0.65766 -0.65248 -0.62841 -0.62095 -0.57119 -0.54994 -0.53626 -0.50048 -0.47808 -0.46926 -0.45929 -0.44753 -0.44014 -0.43711 -0.42659 -0.41674 -0.41414 -0.40773 -0.39937 -0.39555 -0.39152 -0.38827 -0.38004 -0.36916 -0.35875 -0.35454 -0.34221 -0.33894 -0.33368 -0.32083 -0.31170 -0.30686 -0.30478 -0.29047 -0.28146 -0.27657 -0.26386 -0.23931 -0.23534 -0.20638 -0.20071 -0.19559</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.09330 -0.05060 -0.03258 -0.00228 0.01113 0.03832 0.04260 0.05360 0.08351 0.08559 0.09403 0.09859 0.10544 0.11390 0.12980 0.13626 0.14191 0.15055 0.15709 0.15980 0.16135 0.16249 0.16953 0.17679 0.17752 0.18035 0.18482 0.19087 0.19669 0.20496 0.21060 0.21561 0.22958 0.23192 0.24242 0.25041 0.25237 0.25533 0.26208 0.26922 0.28386 0.28491 0.29082 0.29639 0.30287 0.30393 0.31449 0.32293 0.33045 0.34005 0.34842 0.35175 0.35727 0.36771 0.37061 0.38372 0.38723 0.40380 0.41103 0.41965 0.42198 0.42788 0.44738 0.45064 0.46369 0.46860 0.47575 0.49441 0.49734 0.50989 0.52872 0.55671 0.57292 0.58282 0.59034 0.60568 0.62563 0.63166 0.64906 0.65890 0.67250 0.71940 0.73157 0.74549 0.75224 0.75971 0.77588 0.79604 0.80527 0.81278 0.82115 0.83069 0.83678 0.84891 0.86274 0.87810 0.88980 0.90666 0.91788 0.93508 0.94385 0.97208 0.97311 1.00225 1.01619 1.02513 1.03879 1.05500 1.06620 1.08204 1.09224 1.10688 1.12030 1.12393 1.13592 1.14898 1.15426 1.17063 1.19959 1.20235 1.23028 1.25761 1.30113 1.33951 1.40594 1.45321 1.56449 1.66734 1.68647 1.72550 1.74956 1.81038 22.27814 22.40096 22.49933 22.51038 22.51408 22.52795 22.57560 22.58606 22.63749 22.66425 22.69060 22.72271 22.79406 41.44985 41.52586 41.53400 41.54476 41.54632 41.57124</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="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.291285 -0.283017 -0.288278 -0.239613 -0.413819 -0.243096 0.374804 -0.515933 0.109960 -0.509285 -0.540446 0.286148 0.243235 0.062619 -0.495245 0.182999 -0.532637 -0.497534 -0.521214 0.273350 0.247273 0.271758 0.291034 0.259459 0.287257 0.228729 0.242194 0.234742 0.205329 0.230110 0.252575 0.207641 0.232291 0.271801 0.376092</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.291285 -0.283017 -0.288278 -0.239613 -0.037727 -0.243096 0.374804 0.004690 0.109960 -0.237528 -0.249412 0.286148 0.243235 0.062619 0.051471 0.182999 0.173028 0.190481 0.190520</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">1.33946822e+00 -1.33987276e-01 3.92640856e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.46122321e+02 9.20982883e+00 1.86342371e+02 5.00540325e+00 1.28133668e+00 9.23930512e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.9837 -0.0007 -0.0001 0.0007 4.7085 7.3979 19.1022 28.3271 45.7899</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">19.0664 28.3114 45.7803 47.4768 62.5774 71.3542 94.4260 103.4958 109.0280 142.6534 157.8612 162.7778 181.9236 188.8051 212.8497 217.4026 241.1426 265.2960 278.0127 306.9785 320.4512 359.6081 382.1972 426.3827 451.5025 482.9734 508.2347 512.1365 537.9723 577.0590 584.1439 636.6445 646.2067 651.7084 677.4846 724.7610 754.9782 802.0649 853.8320 869.2333 871.6722 887.6048 906.1577 947.2075 980.1566 1009.6365 1038.0784 1062.8694 1071.4118 1097.2707 1107.2528 1110.0644 1113.0576 1141.1973 1150.6605 1152.7647 1158.3091 1166.3688 1208.4855 1223.9683 1236.6752 1255.3429 1292.7200 1329.8312 1372.9027 1384.2254 1405.4292 1418.9118 1439.7787 1441.8970 1443.5515 1447.7507 1453.7553 1454.6833 1465.3297 1468.4022 1470.4293 1480.7907 1484.4107 1557.2470 1590.2705 1599.9607 1662.3052 2971.1264 2973.8538 2978.8316 2985.0569 3001.2246 3040.1174 3063.7791 3074.9745 3088.6789 3090.4422 3127.0240 3128.7047 3133.4039 3169.7656 3174.5145 3511.7378</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">6.8695 7.2782 5.1934 3.1336 4.8758 4.0740 3.6108 2.1108 2.1555 2.4507 2.3533 2.0944 2.0939 2.0003 3.8119 1.7378 4.4674 2.3949 2.7960 4.7851 5.6333 5.5098 5.3625 5.0534 5.1607 3.3363 3.3716 2.4970 5.5986 4.4654 4.1090 2.4750 2.2390 2.8672 4.5408 5.0296 4.0975 1.7838 7.0820 4.7031 1.6714 1.7079 3.1987 9.1413 7.8701 2.3263 3.4674 2.2025 5.2394 2.2638 1.2472 1.2404 1.2575 1.7865 1.2370 1.3627 1.6049 2.0434 2.0716 1.4470 1.4377 1.3319 2.8869 2.6262 2.0887 4.0369 3.5102 1.2583 1.2173 1.1308 1.3412 1.1245 1.1145 1.0922 1.0499 1.3951 1.1129 1.5248 1.0744 7.7084 8.5803 6.6591 8.0723 1.0322 1.0359 1.0348 1.0624 1.0652 1.0958 1.1044 1.0949 1.0953 1.0966 1.1056 1.1008 1.1053 1.0902 1.0916 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0015 0.0034 0.0064 0.0042 0.0112 0.0122 0.0190 0.0133 0.0151 0.0294 0.0346 0.0327 0.0408 0.0420 0.1018 0.0484 0.1531 0.0993 0.1273 0.2657 0.3408 0.4198 0.4615 0.5413 0.6198 0.4585 0.5131 0.3859 0.9547 0.8761 0.8261 0.5910 0.5509 0.7175 1.2280 1.5566 1.3761 0.6761 3.0419 2.0937 0.7482 0.7928 1.5475 4.8322 4.4547 1.3972 2.2015 1.4659 3.5436 1.6059 0.9009 0.9006 0.9179 1.3708 0.9650 1.0670 1.2687 1.6379 1.7825 1.2772 1.2955 1.2366 2.8424 2.7364 2.3195 4.5574 4.0850 1.4926 1.4867 1.3852 1.6467 1.3887 1.3877 1.3617 1.3282 1.7724 1.4177 1.9699 1.3948 11.0136 12.7848 10.0435 13.1422 5.3686 5.3975 5.4101 5.5773 5.6530 5.9673 6.1078 6.0996 6.1562 6.1707 6.3694 6.3490 6.3936 6.4539 6.4816 7.7300</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.4454 2.7159 0.9349 2.9430 3.6955 4.3995 1.4722 3.8766 2.4592 8.7176 9.5531 3.2589 1.6855 1.5797 1.9008 1.9075 8.1870 1.5337 2.2649 1.2318 7.2193 2.6931 0.5303 17.0546 30.7509 11.0042 14.2456 64.8837 25.4590 15.3677 14.4673 55.9850 50.5961 25.8228 17.8144 1.0477 8.6705 33.1953 2.6616 11.6737 4.8062 37.0398 4.4755 63.3412 15.3962 58.8856 118.7581 147.3961 234.9484 90.4328 6.4654 17.9243 0.1606 59.2297 1.1617 24.6760 53.1885 49.0525 15.9555 20.5113 41.4977 41.8477 143.4013 493.3760 18.8274 45.6445 125.7921 4.6005 3.3805 20.2854 23.7973 72.8929 16.4835 6.5086 13.8174 53.5443 37.2910 36.8111 14.8548 292.0491 39.5073 3.3144 187.3485 59.6453 70.8554 88.0642 19.0358 37.7796 5.0700 37.1059 7.6452 31.7438 49.1068 18.3808 22.3745 11.7807 7.2987 0.3429 24.1390</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        y3="-2.817499"
                        z3="-0.786019"/>
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                        id="a3"
                        x3="-3.71537"
                        y3="-1.007304"
                        z3="-0.941146"/>
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                        id="a4"
                        x3="1.797422"
                        y3="2.215959"
                        z3="0.068181"/>
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                        id="a5"
                        x3="6.523391"
                        y3="0.371311"
                        z3="0.062839"/>
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                        id="a6"
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                        y3="-1.183208"
                        z3="1.103685"/>
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                        z3="-0.132235"/>
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                        z3="-0.116582"/>
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                        z3="-0.452869"/>
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                        x3="-0.85042"
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                        z3="-0.309232"/>
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                        x3="-2.164261"
                        y3="0.883678"
                        z3="-0.486114"/>
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                        z3="-0.638047"/>
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                        x3="4.150215"
                        y3="0.734158"
                        z3="-0.105397"/>
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                        id="a16"
                        x3="5.266752"
                        y3="-0.141968"
                        z3="0.417709"/>
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                        id="a17"
                        x3="-3.042377"
                        y3="3.172568"
                        z3="-0.5204"/>
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                        id="a18"
                        x3="-2.652846"
                        y3="-3.555064"
                        z3="-0.399112"/>
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                        id="a19"
                        x3="-4.825164"
                        y3="-0.679185"
                        z3="-0.016891"/>
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                        id="a20"
                        x3="2.725043"
                        y3="-0.665361"
                        z3="0.749671"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.730357"
                        y3="-0.660176"
                        z3="-1.014496"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.777298"
                        y3="-1.700247"
                        z3="-0.434527"/>
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                        id="a23"
                        x3="-0.612059"
                        y3="2.406747"
                        z3="-0.191212"/>
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                        id="a24"
                        x3="4.430662"
                        y3="1.126432"
                        z3="-1.097765"/>
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                        id="a25"
                        x3="4.069686"
                        y3="1.627028"
                        z3="0.546575"/>
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                        id="a26"
                        x3="-2.599352"
                        y3="3.474809"
                        z3="0.44742"/>
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                        id="a27"
                        x3="-4.034479"
                        y3="3.632312"
                        z3="-0.638293"/>
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                        id="a28"
                        x3="-2.379366"
                        y3="3.488324"
                        z3="-1.347592"/>
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                        id="a29"
                        x3="-2.989738"
                        y3="-3.262884"
                        z3="0.614039"/>
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                        id="a30"
                        x3="-2.339627"
                        y3="-4.610877"
                        z3="-0.396551"/>
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                        id="a31"
                        x3="-3.465441"
                        y3="-3.387919"
                        z3="-1.122314"/>
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                        id="a32"
                        x3="-4.61424"
                        y3="-1.086065"
                        z3="0.991586"/>
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                        id="a33"
                        x3="-5.707183"
                        y3="-1.17685"
                        z3="-0.447419"/>
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                        id="a34"
                        x3="-4.977416"
                        y3="0.409801"
                        z3="0.035167"/>
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                        id="a35"
                        x3="7.23333"
                        y3="-0.205291"
                        z3="0.457268"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13549999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h6-7,15H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,8,15,11,10,7,9,12,13,16,14,4,5,6,1,2,3/E:(1,2)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:35OOOO1OO1C3CC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s7;s7;s1s11;s2s10;s3s12s13;s8;s5s6s15;s1;s2;s3;s8;s8;s10;s11;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
