<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249555</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Feb-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="1.36674"
                        y3="-2.14606"
                        z3="0.84993"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.37091"
                        y3="-2.12966"
                        z3="-0.88445"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.09916"
                        y3="-0.4611"
                        z3="1.67758"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.09942"
                        y3="-0.4355"
                        z3="-1.68697"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.73283"
                        y3="1.00431"
                        z3="-0.02628"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.73069"
                        y3="1.0131"
                        z3="0.0380"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.45674"
                        y3="-0.09171"
                        z3="1.09396"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.45628"
                        y3="-0.0695"
                        z3="-1.09831"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.34668"
                        y3="0.82108"
                        z3="-0.12734"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.34486"
                        y3="0.82425"
                        z3="0.13687"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.20787"
                        y3="-3.01396"
                        z3="0.70934"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.21411"
                        y3="-3.00234"
                        z3="-0.75704"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.16954"
                        y3="-0.84573"
                        z3="1.26374"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.17073"
                        y3="-0.82382"
                        z3="-1.2790"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.70148"
                        y3="1.34829"
                        z3="-0.55668"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.69911"
                        y3="1.34533"
                        z3="0.57541"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.66941"
                        y3="2.32925"
                        z3="-1.69245"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.66616"
                        y3="2.30413"
                        z3="1.72991"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.67902"
                        y3="0.49441"
                        z3="2.01141"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.32134"
                        y3="-0.78977"
                        z3="0.97271"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.67668"
                        y3="0.53112"
                        z3="-2.00679"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.32256"
                        y3="-0.76735"
                        z3="-0.98832"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.65104"
                        y3="1.66142"
                        z3="0.07344"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.87672"
                        y3="0.27301"
                        z3="-0.9842"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.64928"
                        y3="1.66746"
                        z3="-0.05169"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.87418"
                        y3="0.26304"
                        z3="0.98476"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.60036"
                        y3="-3.99445"
                        z3="1.0342"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.60795"
                        y3="-2.67769"
                        z3="1.38051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.60889"
                        y3="-3.97685"
                        z3="-1.09674"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.60255"
                        y3="-2.65786"
                        z3="-1.42302"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.23839"
                        y3="3.2909"
                        z3="-1.3843"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0783"
                        y3="1.96653"
                        z3="-2.54375"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.68518"
                        y3="2.53792"
                        z3="-2.06311"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.21719"
                        y3="3.26502"
                        z3="1.44634"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.09045"
                        y3="1.91555"
                        z3="2.58048"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.68299"
                        y3="2.52012"
                        z3="2.09336"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C12H18O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</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/C12H18O6/c1-9(13)3-5-11(15)17-7-8-18-12(16)6-4-10(2)14/h3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,9,10,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:36OOO1O1O1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2s11;s1s3s7;s2s4s8;s5s9;s6s10;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;/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-2848.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=000249555.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">000249555</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">11 13 12 14 13 14 15 16 9 13 19 20 10 14 21 22 15 23 24 16 25 26 12 27 28 29 30 17 18 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4546 1.3788 1.4546 1.3787 1.2103 1.2103 1.2097 1.2097 1.5287 1.5014 1.1112 1.1178 1.5287 1.5014 1.1112 1.1178 1.5158 1.1092 1.1205 1.5159 1.1092 1.1205 1.5259 1.105 1.1086 1.105 1.1087 1.5011 1.5011 1.098 1.098 1.1012 1.0979 1.0981 1.1012</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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">11 12 9 9 9 13 13 19 10 10 10 14 14 21 7 7 7 15 15 23 8 8 8 16 16 25 1 1 1 12 12 27 2 2 2 11 11 29 1 1 3 2 2 4 5 5 9 6 6 10 15 15 15 31 31 32 16 16 16 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">13 14 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 3 7 7 4 8 8 9 17 17 10 18 18 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">118.5396 118.542 109.1769 111.0444 109.9937 110.062 111.2081 105.3219 109.1817 111.042 109.9977 110.0601 111.2069 105.3184 111.6914 110.6651 110.432 110.3824 109.1715 104.2378 111.6917 110.6585 110.4397 110.371 109.1806 104.2392 107.9778 102.5932 110.2892 112.8 112.0838 110.6428 107.9785 102.5946 110.2897 112.8006 112.0814 110.6425 121.9255 108.4866 129.5875 121.927 108.4863 129.5862 122.6099 122.3975 114.9926 122.6105 122.3996 114.9899 111.6177 112.4717 111.0263 107.1926 106.894 107.3491 111.6767 112.4084 111.0297 107.1798 106.9292 107.3288</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 13 13 11 11 14 14 14 12 12 13 13 13 19 19 19 20 20 20 9 9 19 19 20 20 14 14 14 21 21 21 22 22 22 10 10 21 21 22 22 7 7 23 23 24 24 8 8 25 25 26 26 1 1 1 27 27 27 28 28 28 5 5 5 9 9 9 6 6 6 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">11 11 11 13 13 12 12 12 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">12 27 28 3 7 11 29 30 4 8 15 23 24 15 23 24 15 23 24 1 3 1 3 1 3 16 25 26 16 25 26 16 25 26 2 4 2 4 2 4 5 17 5 17 5 17 6 18 6 18 6 18 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">96.4743 -144.1889 -26.3027 9.8817 -169.8889 96.499 -144.1626 -26.2758 9.8563 -169.9151 -165.9923 70.5973 -44.3015 72.4769 -50.9335 -165.8324 -43.7084 -167.1188 77.9824 104.8451 -74.9023 -133.0307 47.222 -16.7059 163.5467 -165.8601 70.749 -44.1521 72.6099 -50.781 -165.6821 -43.5721 -166.963 78.1359 104.807 -74.9412 -133.0698 47.1819 -16.7513 163.5004 4.1453 -175.9457 127.7157 -52.3754 -118.2703 61.6387 3.9178 -176.1917 127.4714 -52.6381 -118.5141 61.3764 -102.0453 145.3054 19.6277 145.3077 32.6584 -93.0193 19.6281 -93.0212 141.3011 -109.599 129.8709 9.5587 70.4918 -50.0382 -170.3505 -110.6297 128.8592 8.6139 69.4795 -51.0316 -171.2769</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 9259 LenP2D= 29479.</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= 216 RedAO= T EigKep= 2.79D-03 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 22 out of a maximum of 180</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="102">0.00037 0.00085 0.00205 0.00360 0.00402 0.00474 0.00557 0.00748 0.00752 0.01066 0.01497 0.02691 0.02759 0.03298 0.03787 0.03883 0.04131 0.04481 0.04551 0.04730 0.05032 0.05311 0.05391 0.05429 0.05624 0.05793 0.06016 0.07116 0.07215 0.07406 0.07514 0.08305 0.08898 0.08974 0.09271 0.09468 0.09481 0.11584 0.11823 0.12409 0.12581 0.13027 0.13044 0.13892 0.14100 0.15872 0.16001 0.16001 0.16115 0.16286 0.16404 0.21760 0.21893 0.22165 0.22295 0.24490 0.24921 0.24975 0.24997 0.25002 0.25006 0.25309 0.25428 0.25868 0.28198 0.29043 0.29653 0.29752 0.30648 0.30814 0.31253 0.31648 0.31753 0.31789 0.31960 0.32266 0.32380 0.32481 0.32493 0.32639 0.32696 0.32734 0.32920 0.32982 0.33078 0.33170 0.33534 0.33550 0.33808 0.33898 0.33910 0.33930 0.34626 0.37785 0.38389 0.48808 0.50122 0.79101 0.86992 0.99970 1.00131 1.00230</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.25933387D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169849 0.00000160 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000085 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">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 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">2.81186 2.64774 2.81193 2.64784 2.37012 2.37009 2.38069 2.38068 2.92389 2.86023 2.08631 2.07906 2.92397 2.86025 2.08631 2.07903 2.88985 2.09593 2.09482 2.88983 2.09597 2.09468 2.89301 2.08324 2.08716 2.08322 2.08717 2.88172 2.88182 2.09364 2.08730 2.08089 2.09357 2.08740 2.08084 2.05946 2.05932 1.91643 1.90984 1.91988 1.90542 1.92562 1.88630 1.91632 1.90975 1.92002 1.90570 1.92545 1.88624 1.96474 1.93085 1.92926 1.89841 1.90337 1.83220 1.96486 1.93045 1.92931 1.89823 1.90373 1.83227 1.94475 1.81524 1.91887 1.92141 1.93262 1.92792 1.94452 1.81521 1.91894 1.92142 1.93279 1.92792 2.15023 1.93024 2.20226 2.15009 1.93029 2.20234 2.12939 2.12624 2.02750 2.12936 2.12642 2.02736 1.90875 1.94626 1.92387 1.87059 1.89006 1.92268 1.90954 1.94551 1.92385 1.87021 1.89074 1.92241 1.67024 -2.54360 -0.47921 0.05140 -3.05948 1.66878 -2.54518 -0.48078 0.05264 -3.05822 -3.10101 1.05415 -0.96772 1.09112 -1.03691 -3.05878 -0.97863 -3.10666 1.15465 1.88541 -1.22434 -2.30402 0.86942 -0.23353 2.93991 -3.10345 1.05215 -0.96959 1.08844 -1.03915 -3.06088 -0.98128 -3.10886 1.15259 1.88801 -1.22173 -2.30142 0.87204 -0.23092 2.94254 0.06785 -3.06261 2.21415 -0.91631 -2.07997 1.07275 0.06145 -3.06954 2.20718 -0.92381 -2.08678 1.06541 -1.61377 2.66496 0.52786 2.66480 0.66035 -1.47675 0.52782 -1.47664 2.66945 -1.77338 2.44405 0.30271 1.35711 -0.70865 -2.84999 -1.78570 2.43216 0.29169 1.34531 -0.72001 -2.86048</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">-0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -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 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">-0.00002 0.00008 -0.00001 0.00008 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00005 0.00004 -0.00004 0.00001 0.00009 -0.00005 -0.00003 0.00004 -0.00004 0.00001 0.00008 -0.00005 0.00001 -0.00005 0.00007 -0.00011 0.00012 -0.00004 0.00002 -0.00003 0.00006 -0.00008 0.00009 -0.00005 -0.00007 0.00001 0.00003 0.00006 0.00001 -0.00004 -0.00004 0.00002 0.00004 0.00004 0.00000 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00005 0.00005 -0.00005 0.00001 -0.00004 -0.00002 0.00004 0.00004 -0.00004 0.00001 -0.00004 -0.00002 0.00042 0.00046 0.00043 0.00017 0.00001 0.00043 0.00047 0.00043 0.00001 -0.00006 -0.00019 -0.00001 0.00003 -0.00020 -0.00002 0.00002 -0.00013 0.00004 0.00008 -0.00106 -0.00121 -0.00103 -0.00119 -0.00104 -0.00119 -0.00017 -0.00005 0.00000 -0.00018 -0.00006 -0.00001 -0.00012 0.00000 0.00005 -0.00120 -0.00127 -0.00117 -0.00123 -0.00118 -0.00124 -0.00086 -0.00095 -0.00100 -0.00109 -0.00104 -0.00114 -0.00066 -0.00070 -0.00075 -0.00079 -0.00081 -0.00085 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00023 0.00015 0.00017 0.00032 0.00024 0.00027 0.00031 0.00024 0.00026 0.00035 0.00028 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">0.00000 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00004 -0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00004 0.00006 -0.00004 0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00003 0.00002 0.00001 -0.00006 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00001 0.00010 0.00006 0.00007 -0.00016 -0.00004 -0.00010 -0.00008 -0.00008 -0.00004 -0.00001 0.00013 0.00019 0.00023 0.00008 0.00014 0.00018 0.00009 0.00015 0.00020 -0.00010 0.00002 -0.00009 0.00004 -0.00009 0.00004 0.00044 0.00048 0.00050 0.00041 0.00045 0.00047 0.00042 0.00046 0.00048 -0.00014 -0.00011 -0.00012 -0.00009 -0.00010 -0.00006 -0.00033 -0.00025 -0.00038 -0.00030 -0.00041 -0.00033 -0.00024 -0.00021 -0.00028 -0.00024 -0.00030 -0.00026 0.00009 0.00007 0.00005 0.00008 0.00006 0.00004 0.00012 0.00011 0.00009 0.00039 0.00035 0.00035 0.00031 0.00027 0.00027 0.00048 0.00043 0.00042 0.00044 0.00039 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">-0.00002 0.00010 -0.00006 0.00008 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 -0.00005 -0.00002 0.00002 0.00002 -0.00006 -0.00002 0.00002 -0.00004 0.00004 -0.00003 -0.00004 0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00005 0.00004 -0.00004 0.00005 0.00007 -0.00006 -0.00006 0.00006 -0.00007 0.00004 0.00009 -0.00005 0.00002 -0.00008 0.00010 -0.00015 0.00018 -0.00008 0.00003 -0.00005 0.00007 -0.00011 0.00012 -0.00007 -0.00004 0.00003 0.00004 0.00000 0.00002 -0.00006 -0.00006 0.00003 0.00002 0.00006 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00003 0.00004 0.00006 0.00006 -0.00007 0.00003 -0.00007 -0.00001 0.00006 0.00007 -0.00006 0.00003 -0.00008 -0.00001 0.00052 0.00052 0.00049 0.00000 -0.00003 0.00033 0.00039 0.00036 -0.00003 -0.00006 -0.00006 0.00017 0.00026 -0.00012 0.00012 0.00020 -0.00004 0.00020 0.00028 -0.00116 -0.00119 -0.00112 -0.00115 -0.00112 -0.00115 0.00027 0.00043 0.00050 0.00023 0.00039 0.00046 0.00029 0.00046 0.00053 -0.00134 -0.00138 -0.00129 -0.00132 -0.00127 -0.00130 -0.00119 -0.00120 -0.00138 -0.00139 -0.00145 -0.00147 -0.00090 -0.00090 -0.00103 -0.00103 -0.00110 -0.00111 0.00009 0.00005 0.00007 0.00007 0.00004 0.00006 0.00013 0.00009 0.00012 0.00062 0.00050 0.00052 0.00063 0.00051 0.00054 0.00078 0.00067 0.00068 0.00079 0.00067 0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">2.81184 2.64784 2.81187 2.64792 2.37008 2.37006 2.38067 2.38067 2.92392 2.86017 2.08629 2.07907 2.92399 2.86019 2.08630 2.07905 2.88981 2.09597 2.09479 2.88979 2.09600 2.09467 2.89297 2.08326 2.08715 2.08325 2.08715 2.88174 2.88184 2.09363 2.08728 2.08090 2.09356 2.08739 2.08085 2.05949 2.05928 1.91637 1.90988 1.91985 1.90547 1.92568 1.88623 1.91626 1.90981 1.91994 1.90574 1.92554 1.88620 1.96476 1.93077 1.92935 1.89826 1.90356 1.83213 1.96489 1.93039 1.92938 1.89811 1.90385 1.83220 1.94471 1.81527 1.91891 1.92141 1.93264 1.92787 1.94445 1.81524 1.91896 1.92147 1.93279 1.92787 2.15022 1.93024 2.20227 2.15007 1.93030 2.20236 2.12938 2.12620 2.02755 2.12936 2.12639 2.02739 1.90881 1.94632 1.92380 1.87063 1.88998 1.92267 1.90959 1.94558 1.92379 1.87024 1.89066 1.92240 1.67076 -2.54307 -0.47872 0.05140 -3.05950 1.66911 -2.54479 -0.48043 0.05261 -3.05828 -3.10107 1.05432 -0.96746 1.09100 -1.03679 -3.05858 -0.97867 -3.10647 1.15493 1.88425 -1.22553 -2.30514 0.86827 -0.23465 2.93876 -3.10319 1.05258 -0.96909 1.08866 -1.03876 -3.06042 -0.98098 -3.10840 1.15312 1.88666 -1.22310 -2.30270 0.87072 -0.23219 2.94123 0.06667 -3.06381 2.21277 -0.91770 -2.08143 1.07128 0.06055 -3.07045 2.20615 -0.92485 -2.08788 1.06430 -1.61368 2.66501 0.52794 2.66488 0.66039 -1.47669 0.52795 -1.47654 2.66957 -1.77276 2.44455 0.30323 1.35774 -0.70814 -2.84945 -1.78492 2.43283 0.29237 1.34610 -0.71934 -2.85979</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">0.000024 0.000006 0.007360 0.001699</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">-3.705327e-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 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">11 13 12 14 13 14 15 16 9 13 19 20 10 14 21 22 15 23 24 16 25 26 12 27 28 29 30 17 18 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.488 1.4011 1.488 1.4012 1.2542 1.2542 1.2598 1.2598 1.5473 1.5136 1.104 1.1002 1.5473 1.5136 1.104 1.1002 1.5292 1.1091 1.1085 1.5292 1.1091 1.1085 1.5309 1.1024 1.1045 1.1024 1.1045 1.5249 1.525 1.1079 1.1046 1.1012 1.1079 1.1046 1.1011</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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">11 12 9 9 9 13 13 19 10 10 10 14 14 21 7 7 7 15 15 23 8 8 8 16 16 25 1 1 1 12 12 27 2 2 2 11 11 29 1 1 3 2 2 4 5 5 9 6 6 10 15 15 15 31 31 32 16 16 16 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">13 14 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 3 7 7 4 8 8 9 17 17 10 18 18 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">117.9983 117.9906 109.8031 109.4259 110.0013 109.1723 110.3298 108.0768 109.7973 109.4209 110.0088 109.1886 110.3199 108.0739 112.5714 110.6296 110.5382 108.7709 109.0553 104.9776 112.5781 110.6064 110.5414 108.7603 109.0756 104.9811 111.4259 104.0055 109.9432 110.0884 110.7308 110.462 111.4127 104.0041 109.947 110.089 110.7405 110.4616 123.1991 110.5945 126.1802 123.1914 110.5977 126.1847 122.0051 121.8246 116.1671 122.0031 121.835 116.159 109.3635 111.5126 110.2297 107.177 108.2923 110.1615 109.4083 111.4696 110.2287 107.1552 108.3312 110.1461</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">13 13 13 11 11 14 14 14 12 12 13 13 13 19 19 19 20 20 20 9 9 19 19 20 20 14 14 14 21 21 21 22 22 22 10 10 21 21 22 22 7 7 23 23 24 24 8 8 25 25 26 26 1 1 1 27 27 27 28 28 28 5 5 5 9 9 9 6 6 6 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 11 11 13 13 12 12 12 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">12 27 28 3 7 11 29 30 4 8 15 23 24 15 23 24 15 23 24 1 3 1 3 1 3 16 25 26 16 25 26 16 25 26 2 4 2 4 2 4 5 17 5 17 5 17 6 18 6 18 6 18 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">95.6978 -145.7373 -27.4569 2.9449 -175.295 95.6138 -145.8279 -27.5469 3.0163 -175.2231 -177.6746 60.3983 -55.4464 62.5164 -59.4108 -175.2554 -56.0716 -177.9988 66.1566 108.0259 -70.1495 -132.0106 49.814 -13.3803 168.4444 -177.8148 60.2837 -55.5534 62.3628 -59.5386 -175.3757 -56.2231 -178.1246 66.0384 108.1747 -69.9997 -131.8614 49.9641 -13.2306 168.595 3.8878 -175.4746 126.8617 -52.5007 -119.1736 61.464 3.5209 -175.8719 126.4622 -52.9306 -119.5638 61.0434 -92.4623 152.6909 30.2442 152.6819 37.835 -84.6116 30.2417 -84.6051 152.9483 -101.6071 140.0338 17.3442 77.7565 -40.6026 -163.2922 -102.3132 139.3524 16.7128 77.0807 -41.2536</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.366736"
                                 y3="-2.146063"
                                 z3="0.849934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.370911"
                                 y3="-2.129657"
                                 z3="-0.884454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.099159"
                                 y3="-0.461101"
                                 z3="1.677581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.099422"
                                 y3="-0.435503"
                                 z3="-1.686971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.732834"
                                 y3="1.004309"
                                 z3="-0.026277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.730691"
                                 y3="1.013105"
                                 z3="0.037995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.456744"
                                 y3="-0.091707"
                                 z3="1.093956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.456279"
                                 y3="-0.069499"
                                 z3="-1.098306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.346676"
                                 y3="0.821076"
                                 z3="-0.127339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.344858"
                                 y3="0.824251"
                                 z3="0.136868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.207868"
                                 y3="-3.01396"
                                 z3="0.709337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.214111"
                                 y3="-3.00234"
                                 z3="-0.757036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.169541"
                                 y3="-0.845732"
                                 z3="1.26374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.170726"
                                 y3="-0.823821"
                                 z3="-1.278998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.701477"
                                 y3="1.348289"
                                 z3="-0.556681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.699112"
                                 y3="1.345325"
                                 z3="0.575406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.669412"
                                 y3="2.329254"
                                 z3="-1.692445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.666163"
                                 y3="2.30413"
                                 z3="1.72991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.67902"
                                 y3="0.494409"
                                 z3="2.011408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.321345"
                                 y3="-0.789771"
                                 z3="0.972706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.676679"
                                 y3="0.531123"
                                 z3="-2.006788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.322557"
                                 y3="-0.76735"
                                 z3="-0.988322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.651038"
                                 y3="1.661419"
                                 z3="0.07344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.876715"
                                 y3="0.273012"
                                 z3="-0.984198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.649278"
                                 y3="1.667464"
                                 z3="-0.051689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.874179"
                                 y3="0.263039"
                                 z3="0.984757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.600358"
                                 y3="-3.994445"
                                 z3="1.034199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.607949"
                                 y3="-2.677693"
                                 z3="1.380509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.608889"
                                 y3="-3.976853"
                                 z3="-1.096741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.602552"
                                 y3="-2.65786"
                                 z3="-1.423017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.238389"
                                 y3="3.290905"
                                 z3="-1.384303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.0783"
                                 y3="1.966526"
                                 z3="-2.54375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.685175"
                                 y3="2.537923"
                                 z3="-2.063105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.217194"
                                 y3="3.265021"
                                 z3="1.446339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.090448"
                                 y3="1.915552"
                                 z3="2.580475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.682994"
                                 y3="2.520121"
                                 z3="2.093362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O6/c1-9(13)3-5-11(15)17-7-8-18-12(16)6-4-10(2)14/h3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,9,10,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:36OOO1O1O1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2s11;s1s3s7;s2s4s8;s5s9;s6s10;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.240846 0.000000 2.265138 3.392522 0.000000 3.392863 2.265144 3.370504 0.000000 4.692889 6.914761 5.149903 5.308640 0.000000 6.915071 4.692120 5.309329 5.150012 9.463747 0.000000 2.338385 4.766371 2.456680 3.792853 2.763469 7.348121 0.000000 4.766886 2.338377 3.793305 2.456677 7.347493 2.763361 5.379991 0.000000 3.274028 4.806298 3.154845 3.161461 2.395316 7.081902 1.528676 4.980389 0.000000 4.806991 3.273720 3.162143 3.155210 7.081861 2.395337 4.981002 1.528679 4.698969 0.000000 1.454644 2.411370 2.732472 3.533435 6.096141 6.407598 3.707417 4.362924 4.470126 4.644997 0.000000 2.411356 1.454647 3.533185 2.732505 6.407769 6.095520 4.362502 3.707471 4.644638 4.470117 1.525926 0.000000 1.378761 3.566104 1.210340 3.238094 4.217091 6.306383 1.501423 4.396404 2.469615 4.050887 2.435855 3.263278 0.000000 3.566425 1.378748 3.238137 1.210341 6.305822 4.216885 4.396071 1.501432 4.050200 2.469697 3.263542 2.435878 3.455842 0.000000 4.431713 6.158950 4.608960 4.348138 1.209689 8.459754 2.519435 6.342037 1.515841 6.108502 5.730386 5.856615 3.812920 5.383137 0.000000 6.158569 4.430261 4.347968 4.609497 8.460262 1.209684 6.342596 2.519459 6.109029 1.515862 5.855407 5.729121 5.383151 3.812708 7.486678 0.000000 5.638659 6.777875 5.647111 4.674187 2.379593 8.676889 3.885312 6.605385 2.544364 6.463967 6.804468 6.662029 5.006887 5.791352 1.501093 7.772156 0.000000 6.775592 5.635738 4.671926 5.648213 8.678530 2.379610 6.605639 3.885452 6.465528 2.544341 6.658210 6.801484 5.789903 5.006477 7.773304 1.501090 8.094678 0.000000 3.169101 5.627937 2.771303 4.718314 2.937739 7.685520 1.111151 6.029893 2.188927 5.372341 4.484488 5.316177 2.152559 5.233072 2.893028 6.592930 4.250419 6.604217 0.000000 2.382246 5.221265 3.314718 4.347532 2.491785 8.304175 1.117824 6.179710 2.180575 5.950592 3.835377 4.515187 2.172117 5.024941 2.656092 7.348694 4.117341 7.679248 1.772174 0.000000 5.628267 3.169292 4.718512 2.771083 7.684218 2.938096 6.029474 1.111154 5.371266 2.188902 5.316536 4.484583 5.233115 2.152544 6.591771 2.894135 6.603405 4.252710 6.695578 6.826305 0.000000 5.222021 2.382350 4.348444 3.314639 8.303832 2.491222 6.180024 1.117824 5.950176 2.180629 4.515883 3.835506 5.025621 2.172109 7.348421 2.655265 7.679347 4.115925 6.827104 6.927306 1.772135 0.000000 3.896240 4.941861 3.080047 3.249652 3.152650 6.414673 2.182674 4.608592 1.109234 4.083143 4.934194 5.091082 2.816817 3.995980 2.167811 5.382935 2.763727 5.606211 2.484830 3.099506 4.932956 5.635859 0.000000 3.078318 4.041020 3.283854 2.213820 3.099972 6.726844 2.188190 4.348008 1.120466 4.402537 4.056759 3.892440 2.608622 3.252206 2.160729 5.888299 2.818423 6.497332 3.109078 2.654418 4.673939 5.302339 1.759887 0.000000 4.944922 3.897321 3.252414 3.081991 6.416524 3.151402 4.611573 2.182590 4.085308 1.109231 5.093514 4.936019 3.999031 2.818120 5.384001 2.167681 5.605222 2.765369 4.936253 5.638660 2.483795 3.099268 3.302693 3.904702 0.000000 4.040480 3.077698 2.213243 3.282660 6.724901 3.101390 4.346799 2.188281 4.400429 1.120452 3.892236 4.056152 3.251374 2.607815 5.885723 2.160854 6.493694 2.816472 4.673239 5.301134 3.108893 2.655662 3.900400 4.236282 1.759889 0.000000 2.009429 3.323336 3.626246 4.534372 6.571873 7.381603 4.322164 5.412560 5.252432 5.718333 1.104959 2.203669 3.207967 4.305865 6.379079 6.870886 7.539420 7.639323 5.042379 4.204460 6.361394 5.467540 5.832305 4.890215 6.188475 4.924627 0.000000 2.112705 2.452042 2.345535 3.833464 6.637782 5.693974 4.020172 4.045185 4.821286 4.102086 1.108650 2.197636 2.555227 3.290370 6.207446 5.136940 7.266938 5.856049 4.611337 4.378345 5.103913 4.077973 5.063531 4.524605 4.692115 3.226122 1.820377 0.000000 3.323316 2.009447 4.534171 3.626167 7.381861 6.570887 5.412173 4.322068 5.717974 5.252236 2.203673 1.104955 4.305648 3.207879 6.872267 6.377392 7.643671 7.535757 6.361063 5.466886 5.042399 4.204362 6.186009 4.924657 5.833769 4.889814 2.450203 2.797246 0.000000 2.451983 2.112724 3.833127 2.345487 5.693996 6.637320 4.044542 4.020136 4.101676 4.821365 2.197616 1.108664 3.289977 2.555182 5.138395 6.206730 5.860847 7.265275 5.103312 4.076896 4.611264 4.378295 4.689870 3.225843 5.065541 4.523629 2.797208 3.053762 1.820381 0.000000 6.168916 7.132881 5.771260 5.011857 3.050594 8.409372 4.265536 6.618410 2.911214 6.290548 7.301966 7.205425 5.329543 6.031779 2.161751 7.466904 1.097955 7.638382 4.434426 4.713204 6.556822 7.724781 2.701837 3.334954 5.319841 6.396778 8.116938 7.619886 8.228277 6.506684 0.000000 5.599994 6.271161 5.708615 4.074522 3.162438 8.279780 4.225584 6.071760 2.772431 6.156391 6.605089 6.222696 5.103835 5.238307 2.172328 7.486544 1.098046 7.991616 4.803750 4.474562 5.955543 7.131929 2.996640 2.596921 5.352551 6.315004 7.380724 7.110345 7.142335 5.363797 1.767463 0.000000 6.437201 7.736388 6.634638 5.645804 2.550081 9.767201 4.674173 7.663540 3.487597 7.562930 7.652197 7.510215 5.905650 6.797626 2.156897 8.870192 1.101229 9.175318 4.980187 4.706350 7.630682 8.729476 3.813013 3.765808 6.702894 7.582195 8.303665 8.190134 8.450046 6.638801 1.766619 1.771881 0.000000 7.116737 6.159863 4.993561 5.764721 8.395377 3.056997 6.601922 4.263008 6.277418 2.903970 7.190259 7.290623 6.014572 5.322981 7.453453 2.162407 7.625809 1.097860 6.539184 7.708317 4.437391 4.711549 5.306230 6.388078 2.693443 3.320940 8.212394 6.490635 8.106494 7.609480 7.048954 7.565722 8.677114 0.000000 6.273594 5.596986 4.078883 5.717061 8.296340 3.157374 6.083598 4.228005 6.171908 2.778139 6.219336 6.602875 5.244615 5.107350 7.502918 2.171620 8.007790 1.098135 5.969108 7.142463 4.809452 4.470811 5.369497 6.330682 3.011114 2.599312 7.137302 5.357296 7.375669 7.112123 7.593763 8.019584 9.078023 1.767313 0.000000 7.740712 6.438767 5.650623 6.635945 9.769768 2.549099 7.667876 4.674520 7.565350 3.488656 7.514127 7.654623 6.802162 5.906842 8.871036 2.156933 9.172320 1.101224 7.636064 8.733882 4.979221 4.706913 6.703538 7.586215 3.812047 3.769995 8.454301 6.643148 8.305767 8.192277 8.685423 9.057978 10.248860 1.766942 1.771718 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4994737 0.2305815 0.1958818</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0106 -4.3100 0.5705 0.3388 3.2509 0.2314 -0.2588 10.2634 -0.0786 -15.5621</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6067.1784 -1677.4616 -916.0355 2.3733 8.4871 1.3347 -2.3794 154.4408 -3.4463 -1076.3587 -850.9970 -449.7581 -1.6083 10.1789 -0.7425</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="0.641735">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.51073"
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                                 z3="-0.682815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="-0.792602"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="-1.712509">
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                           </atom>
                           <atom elementType="O"
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                                 y3="1.4675"
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                           <atom elementType="O"
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                                 x3="-4.566151"
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                                 z3="-0.158637">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.516038"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.237121"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-3.380329"
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.698055">
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.291006"
                                 y3="-1.144955"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.294255"
                                 y3="-1.125372"
                                 z3="-1.195327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.457111"
                                 y3="1.6734"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-3.453275"
                                 y3="1.674787"
                                 z3="0.400155">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.243738"
                                 y3="2.825019"
                                 z3="-1.354219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.23856"
                                 y3="2.80609"
                                 z3="1.399982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.757764"
                                 y3="0.221777"
                                 z3="1.942235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.379836"
                                 y3="-0.89174"
                                 z3="0.694765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.761216"
                                 y3="0.253948"
                                 z3="-1.939482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.381842"
                                 y3="-0.877161"
                                 z3="-0.707269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.391388"
                                 y3="1.443685"
                                 z3="0.205713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.910605"
                                 y3="0.31557"
                                 z3="-1.04018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.388644"
                                 y3="1.447465"
                                 z3="-0.187518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.910048"
                                 y3="0.303448"
                                 z3="1.042868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.843757"
                                 y3="-4.361181"
                                 z3="0.803931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.322879"
                                 y3="-3.14478"
                                 z3="1.471614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.84995"
                                 y3="-4.347832"
                                 z3="-0.874682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.317473"
                                 y3="-3.122307"
                                 z3="-1.524024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.719742"
                                 y3="3.652916"
                                 z3="-0.837042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.611176"
                                 y3="2.520917"
                                 z3="-2.20711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.213037"
                                 y3="3.202009"
                                 z3="-1.716011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.698362"
                                 y3="3.637161"
                                 z3="0.905128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.619971"
                                 y3="2.478478"
                                 z3="2.254483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.207762"
                                 y3="3.187297"
                                 z3="1.757507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O6/c1-9(13)3-5-11(15)17-7-8-18-12(16)6-4-10(2)14/h3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,9,10,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:36OOO1O1O1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2s11;s1s3s7;s2s4s8;s5s9;s6s10;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.294687 0.000000 2.336794 3.352524 0.000000 3.351097 2.336747 3.436147 0.000000 4.974568 7.264116 5.145890 5.603653 0.000000 7.264469 4.978444 5.604629 5.143576 9.143291 0.000000 2.397069 4.854070 2.470872 3.867387 2.815251 7.387060 0.000000 4.852453 2.397168 3.866284 2.470917 7.388688 2.815154 5.409200 0.000000 3.380104 4.967325 3.140280 3.322784 2.442913 6.839673 1.547255 4.953200 0.000000 4.965509 3.381541 3.321662 3.139101 6.841602 2.442879 4.951717 1.547298 4.479933 0.000000 1.487970 2.494235 2.799545 3.565379 6.433749 6.974414 3.790990 4.554499 4.633484 4.950923 0.000000 2.494397 1.488011 3.566570 2.799332 6.971465 6.437190 4.555790 3.791004 4.951594 4.634105 1.530915 0.000000 1.401121 3.592574 1.254211 3.276552 4.311348 6.557279 1.513567 4.471420 2.504333 4.166513 2.476816 3.350872 0.000000 3.591450 1.401177 3.276633 1.254197 6.557359 4.311535 4.472361 1.513577 4.168050 2.504287 3.349875 2.476799 3.507770 0.000000 4.649999 6.438777 4.577680 4.601905 1.259807 8.028483 2.559100 6.309617 1.529244 5.781652 6.010590 6.340758 3.879071 5.574693 0.000000 6.437396 4.652193 4.600956 4.576214 8.030241 1.259804 6.307422 2.559228 5.780633 1.529235 6.341082 6.012076 5.573168 3.879152 6.954022 0.000000 5.877083 7.104606 5.623856 4.994945 2.436936 8.013855 3.953313 6.544891 2.592454 6.023887 7.125007 7.203226 5.096369 6.018656 1.524941 7.017895 0.000000 7.100949 5.877519 4.990966 5.623299 8.017899 2.437103 6.541148 3.953654 6.023383 2.592376 7.200569 7.124465 6.014827 5.096307 7.019613 1.524993 7.043164 0.000000 3.201639 5.660773 2.756112 4.810235 2.822833 7.723136 1.104028 6.056005 2.179251 5.352866 4.514417 5.447132 2.146468 5.298865 2.824563 6.562489 4.228434 6.551993 0.000000 2.420214 5.303264 3.329438 4.323796 2.693847 8.337361 1.100189 6.167015 2.183783 5.894555 3.907863 4.707746 2.158325 5.047193 2.781364 7.305153 4.246311 7.614095 1.784118 0.000000 5.659929 3.201062 4.810086 2.757213 7.726585 2.818235 6.057632 1.104030 5.356078 2.179226 5.446100 4.514262 5.299067 2.146687 6.566715 2.823407 6.558385 4.230047 6.747437 6.779703 0.000000 5.300797 2.419798 4.321055 3.329513 8.338004 2.697981 6.165770 1.100177 5.895179 2.183908 4.705583 3.907537 5.044975 2.158200 7.306524 2.782791 7.617282 4.245866 6.776599 6.905519 1.784078 0.000000 3.892375 4.906440 2.938005 3.335488 3.179954 5.968806 2.198495 4.428885 1.109117 3.687257 4.950795 5.205728 2.766132 3.971857 2.158771 4.854068 2.787952 4.971804 2.524986 3.106012 4.823013 5.385498 0.000000 3.238761 4.389692 3.410266 2.473306 3.142953 6.640100 2.196887 4.465927 1.108529 4.329686 4.344150 4.348952 2.725062 3.517316 2.162020 5.717800 2.858881 6.218599 3.101818 2.574155 4.757988 5.435387 1.759113 0.000000 4.903362 3.892397 3.334542 2.935117 5.970692 3.177849 4.426872 2.198254 3.686522 1.109140 5.203759 4.949745 3.969734 2.764793 4.854744 2.158643 4.971701 2.790736 4.819840 5.384116 2.525433 3.105940 2.807707 3.590718 0.000000 4.388709 3.241547 2.472178 3.409854 6.641984 3.145222 4.464233 2.196911 4.329569 1.108457 4.349369 4.346018 3.515991 2.725848 5.718482 2.162221 6.218188 2.855817 4.754366 5.434383 3.101830 2.573518 3.591719 4.351623 1.759115 0.000000 2.055073 3.399386 3.733665 4.513058 6.947227 8.022522 4.417791 5.600176 5.415605 6.047731 1.102405 2.172173 3.268356 4.363323 6.681461 7.420272 7.877753 8.269847 5.095357 4.298911 6.466959 5.681356 5.861249 5.139155 6.301345 5.422112 0.000000 2.134254 2.567189 2.421694 3.976204 6.849025 6.487645 4.064833 4.384194 4.952646 4.589120 1.104480 2.181888 2.586823 3.483412 6.397105 5.845993 7.506304 6.627155 4.587544 4.403383 5.397445 4.387127 5.059173 4.824063 4.997728 3.820106 1.812863 0.000000 3.399522 2.055083 4.513984 3.733855 8.019006 6.952280 5.601229 4.418294 6.048339 5.416815 2.172173 1.102395 4.364066 3.268710 7.419774 6.683894 8.272728 7.877700 6.467763 5.683206 5.095401 4.299309 6.303374 5.421750 5.860704 5.141518 2.384652 2.688911 0.000000 2.567634 2.134339 3.977759 2.421923 6.483918 6.850764 4.386250 4.065230 4.589939 4.953006 2.182011 1.104482 3.484931 2.587171 5.845538 6.397899 6.630426 7.506069 5.399340 4.390504 4.588031 4.403714 4.999357 3.819840 5.057657 4.825617 2.689082 3.063398 1.812852 0.000000 6.369510 7.395684 5.701336 5.373485 3.037225 7.632056 4.336689 6.538765 2.992591 5.798371 7.562311 7.674814 5.395452 6.250806 2.161768 6.599227 1.107907 6.420495 4.415716 4.841081 6.542878 7.600511 2.780749 3.440036 4.707944 6.015643 8.392727 7.797186 8.761056 7.221253 0.000000 5.811603 6.606130 5.657929 4.359510 3.258569 7.535600 4.246827 5.958913 2.753331 5.641682 6.926604 6.773680 5.159752 5.437970 2.186508 6.655174 1.104552 6.878360 4.746008 4.545101 5.837240 7.050725 2.910331 2.591540 4.607560 5.993412 7.717086 7.364904 7.806054 6.129736 1.780532 0.000000 6.672501 8.083249 6.607881 5.941804 2.589786 9.080241 4.720626 7.602935 3.510660 7.121159 7.979837 8.078087 5.982874 7.023361 2.167783 8.098327 1.101160 8.086560 4.937850 4.823365 7.575037 8.679825 3.840108 3.753594 6.065768 7.314727 8.654709 8.427171 9.129171 7.430292 1.790484 1.808596 0.000000 7.380047 6.365268 5.356444 5.695020 7.621524 3.042357 6.520068 4.336602 5.784101 2.987586 7.662406 7.555003 6.233518 5.391210 6.587239 2.162361 6.408805 1.107868 6.519950 7.582855 4.420620 4.842114 4.693247 6.004978 2.775609 3.428418 8.748161 7.208228 8.387160 7.790150 5.691332 6.254856 7.404536 0.000000 6.606343 5.811080 4.358876 5.663312 7.554065 3.255698 5.964349 4.247409 5.653549 2.756312 6.771190 6.926143 5.439611 5.162020 6.671371 2.186058 6.893903 1.104606 5.840396 7.056116 4.749507 4.540125 4.621607 6.004922 2.922760 2.588968 7.802721 6.124586 7.715125 7.367122 6.280873 6.875500 7.935887 1.780294 0.000000 8.084633 6.676385 5.943996 6.607133 9.084878 2.588622 7.602574 4.720941 7.121335 3.511777 8.081384 7.983393 7.024505 5.983884 8.099448 2.167797 8.083250 1.101134 7.572779 8.679839 4.936067 4.824633 6.066195 7.314935 3.841558 3.755900 9.132725 7.434329 8.659185 8.429549 7.412071 7.915817 9.109083 1.790870 1.808449 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4097847 0.2563406 0.1882026</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= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 9219 LenP2D= 29290.</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= 216 RedAO= T EigKep= 2.87D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 208 209 209 209 209 MxSgAt= 36 MxSgA2= 36.</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">-917.827351023291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.973628505855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146277482564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.130090314149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156461808294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.287537706754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.842552607395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.196696165029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.909158458275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.273677819508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076981654479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.280850906645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007173087137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.281246021596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395114951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.281276510980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030489385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.281436975502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160464521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.281437192866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.281437203134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.281437281790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.281437305495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.281437305513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.281437305600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.281437305581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-918.281437306</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">9.152061413085e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.920210319181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.701662885225e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 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">-1.79605145e-04 -3.68761228e-02 2.18286246e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017325197 -0.006938249 -0.004805587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017351796 -0.006990152 0.004666339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055481907 0.029322319 0.022279904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055542714 0.029484901 -0.021842191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064732966 -0.022037614 0.033508605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064747086 -0.021322117 -0.033959822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013621420 -0.001514235 0.012684383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013630443 -0.001278732 -0.012736832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010139669 -0.002412287 -0.006149402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010180700 -0.002518603 0.006140259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003432117 -0.014264300 0.003721703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003452228 -0.014186095 -0.003938284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052407560 -0.017186409 -0.009790432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052431694 -0.017175147 0.009554716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056363539 0.019403598 -0.027305777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056353846 0.018850039 0.027671413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008086596 0.009538365 -0.015066450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008136079 0.009378700 0.015141173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003115569 0.000416853 -0.003746495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010179291 0.004295518 -0.000753445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003116747 0.000340697 0.003755471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010185446 0.004262180 0.000840444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001463428 0.000612110 -0.001284404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004211929 0.004163582 0.004710048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468400 0.000581443 0.001281827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004208100 0.004230812 -0.004653404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005389546 -0.001165998 -0.002286476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174889 -0.002641109 -0.003719707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005384857 -0.001216574 0.002269449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000189975 -0.002672357 0.003696259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004344596 0.003647467 0.003118870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005274669 -0.002375323 -0.001544707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002234732 -0.000921419 0.001664413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004468917 0.003644004 -0.002996025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005198867 -0.002460259 0.001567295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002218340 -0.000895609 -0.001693128</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064747086</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019001819</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304348854374</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304396662057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047807683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304584811369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188149312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304584525450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000285919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304585312268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000786818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304585663080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304585736910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304585739640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304585740802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304585740821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304585740831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-918.304585741</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.140885583849e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.871106877061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.677858949851e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.816677 -18.816662 -18.771128 -18.771115 -18.762229 -18.762211 -10.039814 -10.039803 -9.998605 -9.998593 -9.974382 -9.974292 -9.918147 -9.918128 -9.918067 -9.918039 -9.905827 -9.905808 -1.020380 -1.013243 -0.957809 -0.957808 -0.943432 -0.938569 -0.745892 -0.737515 -0.718159 -0.688401 -0.681849 -0.640301 -0.614559 -0.589812 -0.520004 -0.518251 -0.485075 -0.482159 -0.460952 -0.459996 -0.450135 -0.440509 -0.433968 -0.418090 -0.413834 -0.411921 -0.408563 -0.401490 -0.398736 -0.383666 -0.383133 -0.379933 -0.373167 -0.367188 -0.363907 -0.340323 -0.338640 -0.329988 -0.326854 -0.326583 -0.324059 -0.319348 -0.309365 -0.306441 -0.301537 -0.279717 -0.259762 -0.239852 -0.238870 -0.207376 -0.207159 -0.070481 -0.069297 -0.061562 -0.050085 0.035809 0.038229 0.066170 0.078227 0.078890 0.092847 0.099600 0.106196 0.108155 0.114621 0.121855 0.123441 0.133469 0.142689 0.144969 0.145502 0.154004 0.157863 0.159661 0.162203 0.166307 0.172557 0.186840 0.189289 0.195065 0.203630 0.208188 0.212327 0.215761 0.222451 0.232865 0.240264 0.248765 0.249937 0.252195 0.252313 0.260518 0.268430 0.277880 0.283030 0.285323 0.287216 0.305594 0.309390 0.326947 0.332291 0.333063 0.338848 0.345298 0.360609 0.369328 0.377312 0.399448 0.402765 0.417405 0.420070 0.425211 0.439047 0.443097 0.457077 0.461655 0.470712 0.471836 0.481231 0.486062 0.502262 0.515947 0.518150 0.572920 0.590534 0.619454 0.638189 0.639973 0.666510 0.674208 0.683601 0.703789 0.729221 0.732389 0.764320 0.771458 0.792822 0.825660 0.826336 0.831325 0.842480 0.848964 0.859378 0.880164 0.889914 0.903632 0.908002 0.924370 0.938056 0.938777 0.960270 0.974613 0.975519 1.020136 1.026676 1.034993 1.057353 1.069930 1.073933 1.090409 1.091888 1.093026 1.118506 1.133129 1.137223 1.165865 1.203284 1.247364 1.262548 1.275597 1.289479 1.316543 1.438532 1.452548 1.617997 1.619986 1.693280 1.694279 1.745880 1.754637 22.364547 22.371723 22.450426 22.456511 22.461314 22.579099 22.597168 22.602565 22.609122 22.610277 22.655971 22.670511 41.499325 41.505706 41.514835 41.516177 41.537483 41.558627</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.115527 29.115546 29.116709 29.116735 29.117254 29.117255 15.956844 15.956847 15.957596 15.957674 15.959222 15.957199 15.956313 15.956289 15.954827 15.954920 15.954826 15.954826 2.447963 2.525351 2.638897 2.639003 2.780520 2.842581 1.558108 1.508511 1.606439 1.510470 1.477299 1.648272 1.543904 1.589814 1.934938 1.515422 1.508930 1.539367 1.537784 1.283811 1.497661 1.432189 1.024393 1.528417 2.054617 1.473964 1.466779 1.520499 1.356130 1.151849 1.303116 1.572377 1.780409 1.391256 1.509182 1.686636 1.710160 1.265505 1.519959 1.461177 1.657105 2.168204 1.777197 1.671076 2.029377 2.368623 2.371100 2.420233 2.419539 2.320212 2.321546 2.058214 2.016213 2.224808 2.369449 2.199151 2.100014 1.205716 1.035944 1.396932 1.207723 1.139752 1.289526 1.219128 1.161127 1.073363 1.919294 1.818380 1.185614 1.236345 1.261818 1.164128 1.171084 1.171239 1.267366 1.195281 1.462663 1.376776 1.530161 1.588810 1.774197 1.570638 1.816695 1.453056 1.655587 1.984542 1.460563 1.315120 1.406946 1.349435 1.354773 1.818792 1.715250 1.780437 1.521712 1.953102 1.268285 1.522957 1.531238 1.763302 1.904142 1.996114 2.425128 2.196495 1.830341 1.674829 1.976760 2.182103 1.611806 1.893814 2.064199 2.155223 1.540680 2.153402 2.716391 2.117693 2.202610 2.476410 2.209868 2.417537 3.491891 2.545593 2.924085 1.925653 1.822438 2.115685 2.285199 2.633735 2.639176 2.326148 2.248579 2.470643 2.513871 2.679839 2.649649 2.720777 2.716279 2.861973 2.761637 2.853330 2.836538 2.724278 2.883099 2.957949 2.943727 2.782329 2.835932 2.858688 2.914473 2.891457 2.826864 2.787317 2.934637 2.691805 2.842356 2.692155 2.869099 2.710758 2.686034 2.715313 2.774168 2.704668 2.664947 2.626009 2.631430 2.713300 2.696051 2.825156 2.694380 2.722895 2.872665 2.909750 2.898646 3.035222 5.100868 5.085080 5.221699 5.114302 5.219111 5.324281 57.412954 57.409511 57.408999 57.407265 57.407108 57.381152 57.404953 57.400809 57.386313 57.382586 57.378939 57.380785 105.848737 105.845474 105.846418 105.846304 105.842517 105.843178</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.140885583848D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5774.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Feb  3 09:50:47 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.240083 -0.240076 -0.235163 -0.235138 -0.181637 -0.181682 -0.492033 -0.492169 -0.509971 -0.509640 -0.309535 -0.309446 0.261168 0.261138 0.237110 0.237008 -0.793558 -0.793420 0.237898 0.264543 0.237970 0.264508 0.235480 0.298671 0.235506 0.298551 0.230237 0.254922 0.230235 0.254911 0.241530 0.245779 0.254613 0.241337 0.245843 0.254594</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.76221 -10.03981 -10.03980 -9.99860 -9.99859 -9.97438 -9.97429 -9.91815 -9.91813 -9.91807 -9.91804 -9.90583 -9.90581 -1.02038 -1.01324 -0.95781 -0.95781 -0.94343 -0.93857 -0.74589 -0.73752 -0.71816 -0.68840 -0.68185 -0.64030 -0.61456 -0.58981 -0.52000 -0.51825 -0.48507 -0.48216 -0.46095 -0.46000 -0.45013 -0.44051 -0.43397 -0.41809 -0.41383 -0.41192 -0.40856 -0.40149 -0.39874 -0.38367 -0.38313 -0.37993 -0.37317 -0.36719 -0.36391 -0.34032 -0.33864 -0.32999 -0.32685 -0.32658 -0.32406 -0.31935 -0.30937 -0.30644 -0.30154 -0.27972 -0.25976 -0.23985 -0.23887 -0.20738 -0.20716</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.07048 -0.06930 -0.06156 -0.05008 0.03581 0.03823 0.06617 0.07823 0.07889 0.09285 0.09960 0.10620 0.10816 0.11462 0.12186 0.12344 0.13347 0.14269 0.14497 0.14550 0.15400 0.15786 0.15966 0.16220 0.16631 0.17256 0.18684 0.18929 0.19507 0.20363 0.20819 0.21233 0.21576 0.22245 0.23287 0.24026 0.24877 0.24994 0.25219 0.25231 0.26052 0.26843 0.27788 0.28303 0.28532 0.28722 0.30559 0.30939 0.32695 0.33229 0.33306 0.33885 0.34530 0.36061 0.36933 0.37731 0.39945 0.40276 0.41741 0.42007 0.42521 0.43905 0.44310 0.45708 0.46166 0.47071 0.47184 0.48123 0.48606 0.50226 0.51595 0.51815 0.57292 0.59053 0.61945 0.63819 0.63997 0.66651 0.67421 0.68360 0.70379 0.72922 0.73239 0.76432 0.77146 0.79282 0.82566 0.82634 0.83133 0.84248 0.84896 0.85938 0.88016 0.88991 0.90363 0.90800 0.92437 0.93806 0.93878 0.96027 0.97461 0.97552 1.02014 1.02668 1.03499 1.05735 1.06993 1.07393 1.09041 1.09189 1.09303 1.11851 1.13313 1.13722 1.16586 1.20328 1.24736 1.26255 1.27560 1.28948 1.31654 1.43853 1.45255 1.61800 1.61999 1.69328 1.69428 1.74588 1.75464 22.36455 22.37172 22.45043 22.45651 22.46131 22.57910 22.59717 22.60256 22.60912 22.61028 22.65597 22.67051 41.49932 41.50571 41.51484 41.51618 41.53748 41.55863</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="216">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="216">-18.81668 -18.81666 -18.77113 -18.77111 -18.76223 -18.76221 -10.03981 -10.03980 -9.99860 -9.99859 -9.97438 -9.97429 -9.91815 -9.91813 -9.91807 -9.91804 -9.90583 -9.90581 -1.02038 -1.01324 -0.95781 -0.95781 -0.94343 -0.93857 -0.74589 -0.73752 -0.71816 -0.68840 -0.68185 -0.64030 -0.61456 -0.58981 -0.52000 -0.51825 -0.48507 -0.48216 -0.46095 -0.46000 -0.45013 -0.44051 -0.43397 -0.41809 -0.41383 -0.41192 -0.40856 -0.40149 -0.39874 -0.38367 -0.38313 -0.37993 -0.37317 -0.36719 -0.36391 -0.34032 -0.33864 -0.32999 -0.32685 -0.32658 -0.32406 -0.31935 -0.30937 -0.30644 -0.30154 -0.27972 -0.25976 -0.23985 -0.23887 -0.20738 -0.20716 -0.07048 -0.06930 -0.06156 -0.05008 0.03581 0.03823 0.06617 0.07823 0.07889 0.09285 0.09960 0.10620 0.10816 0.11462 0.12186 0.12344 0.13347 0.14269 0.14497 0.14550 0.15400 0.15786 0.15966 0.16220 0.16631 0.17256 0.18684 0.18929 0.19507 0.20363 0.20819 0.21233 0.21576 0.22245 0.23287 0.24026 0.24877 0.24994 0.25219 0.25231 0.26052 0.26843 0.27788 0.28303 0.28532 0.28722 0.30559 0.30939 0.32695 0.33229 0.33306 0.33885 0.34530 0.36061 0.36933 0.37731 0.39945 0.40276 0.41741 0.42007 0.42521 0.43905 0.44310 0.45708 0.46166 0.47071 0.47184 0.48123 0.48606 0.50226 0.51595 0.51815 0.57292 0.59053 0.61945 0.63819 0.63997 0.66651 0.67421 0.68360 0.70379 0.72922 0.73239 0.76432 0.77146 0.79282 0.82566 0.82634 0.83133 0.84248 0.84896 0.85938 0.88016 0.88991 0.90363 0.90800 0.92437 0.93806 0.93878 0.96027 0.97461 0.97552 1.02014 1.02668 1.03499 1.05735 1.06993 1.07393 1.09041 1.09189 1.09303 1.11851 1.13313 1.13722 1.16586 1.20328 1.24736 1.26255 1.27560 1.28948 1.31654 1.43853 1.45255 1.61800 1.61999 1.69328 1.69428 1.74588 1.75464 22.36455 22.37172 22.45043 22.45651 22.46131 22.57910 22.59717 22.60256 22.60912 22.61028 22.65597 22.67051 41.49932 41.50571 41.51484 41.51618 41.53748 41.55863</array>
                        <matrix cols="216"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <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">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">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  H  1S|2S|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|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13243 0.85924 0.95449 0.89299 1.15749 1.02049 1.23264 0.37205 0.18494 0.44714 1.13243 0.85924 0.95450 0.89300 1.15754 1.01844 1.23458 0.37221 0.18252 0.44952 1.13251 0.85917 0.97125 0.86570 1.09302 1.24967 1.04117 0.25241 0.43858 0.36359 1.13251 0.85917 0.97125 0.86569 1.09275 1.25147 1.03964 0.25228 0.43855 0.36373 1.13256 0.85915 0.97799 0.87012 1.10019 1.19322 1.06968 0.25267 0.40842 0.35030 1.13256 0.85915 0.97800 0.87013 1.09953 1.18778 1.07575 0.25281 0.40772 0.35089 1.17421 0.81420 0.72620 0.65948 0.88758 0.89445 0.91410 0.11221 0.14068 0.15883 1.17421 0.81420 0.72621 0.65946 0.88757 0.89575 0.91277 0.11232 0.14249 0.15711 1.17426 0.81415 0.72662 0.65352 0.89943 0.87832 0.90556 0.12897 0.12766 0.18441 1.17426 0.81415 0.72660 0.65334 0.89953 0.87946 0.90437 0.12908 0.12981 0.18172 1.17441 0.81415 0.74986 0.61557 0.81864 0.84027 0.93273 0.11242 0.13087 0.10264 1.17441 0.81415 0.74986 0.61559 0.81883 0.84043 0.93235 0.11252 0.13070 0.10273 1.17470 0.81381 0.81160 0.26585 0.89121 0.79996 0.72410 0.04854 0.04633 0.14236 1.17470 0.81381 0.81159 0.26587 0.89101 0.80045 0.72378 0.04859 0.04520 0.14339 1.17472 0.81392 0.79716 0.34628 0.85361 0.82006 0.74989 0.03994 0.07882 0.08965 1.17472 0.81392 0.79715 0.34638 0.85292 0.81554 0.75511 0.04045 0.08127 0.08690 1.17420 0.81428 0.72758 0.71526 0.94563 0.89085 0.89956 0.24541 0.17066 0.18434 1.17421 0.81428 0.72757 0.71523 0.94557 0.89201 0.89844 0.24536 0.17216 0.18279 0.50576 0.24963 0.50689 0.23265 0.50572 0.24938 0.50694 0.23276 0.50571 0.26105 0.50112 0.20541 0.50566 0.26104 0.50118 0.20561 0.51216 0.25872 0.50375 0.24142 0.51216 0.25873 0.50374 0.24141 0.50205 0.25936 0.50566 0.25470 0.50511 0.23691 0.50211 0.25948 0.50557 0.25477 0.50513 0.23691</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.253901 -0.253989 -0.267062 -0.267039 -0.214308 -0.214317 -0.481931 -0.482085 -0.492898 -0.492317 -0.291553 -0.291563 0.281543 0.281590 0.235955 0.235633 -0.767789 -0.767618 0.244607 0.260458 0.244901 0.260300 0.233242 0.293470 0.233302 0.293217 0.229122 0.254837 0.229114 0.254843 0.238586 0.239634 0.257986 0.238409 0.239666 0.257955</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">-1.00308288e-04 -3.24738590e-01 2.67055463e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0003 -0.8254 0.0068</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8254</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.5444 -83.9837 -106.6738</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1622 -6.7131 0.2075</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-32.1438 27.4169 4.7269 0.1622 -6.7131 0.2075</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.3154 -17.9275 0.7054 0.6481 -27.4339 0.1472 -0.2897 12.5311 -0.1423 -22.4389</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5558.0351 -2225.8580 -770.0374 3.6870 -142.5379 2.6519 -4.6122 29.9521 -6.8495 -1190.4435 -784.0578 -538.0151 -2.7934 -42.6353 -0.5872</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">-918.3045857</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.701E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.063E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-23.8981191,20.383809,3.5143101,0.1206229,-4.9910414,0.154257</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0001003 -0.3247386 0.0026706</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="1.50595803"
                        y3="-2.42249388"
                        z3="0.64173456">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008766 -0.000024302 -0.000008225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013153 -0.000030941 0.000011552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014230 -0.000003181 -0.000001149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011179 -0.000008024 0.000002537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009986 0.000006060 -0.000002487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010505 0.000005665 0.000001021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020375 -0.000010136 0.000012098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020114 -0.000013472 -0.000011490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000028662 -0.000007594 -0.000023249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026607 -0.000006878 0.000016528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002626 0.000018297 -0.000002938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000076 0.000019049 0.000006592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008009 0.000035845 0.000008208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011165 0.000033225 -0.000003763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005377 -0.000003311 0.000020766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000427 -0.000009163 -0.000017457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009064 -0.000001406 -0.000000845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009032 -0.000001921 -0.000004739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005560 -0.000001136 -0.000000222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006499 0.000005562 0.000007933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002491 -0.000005987 -0.000001619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008637 0.000006455 -0.000005985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003488 0.000004092 0.000004571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012223 0.000002677 0.000005500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001692 0.000004005 -0.000006119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010815 0.000001483 -0.000003437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001701 -0.000005015 0.000006108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000833 -0.000004940 -0.000001285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001881 -0.000007083 -0.000003146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000009 -0.000005442 0.000004936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005220 0.000001421 -0.000005282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003979 0.000001570 -0.000001176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001910 -0.000000838 0.000001076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007483 0.000002325 0.000001337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004246 0.000003414 -0.000001782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002992 -0.000000377 -0.000004368</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.51073036"
                        y3="-2.41136047"
                        z3="-0.68281519"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.20675725"
                        y3="-0.79260243"
                        z3="1.69820907"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.20965206"
                        y3="-0.76596954"
                        z3="-1.71250896"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.57108991"
                        y3="1.46749992"
                        z3="0.17350404"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.56615092"
                        y3="1.48409196"
                        z3="-0.15863749"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.51603765"
                        y3="-0.27622838"
                        z3="0.98701975"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5180482"
                        y3="-0.25821406"
                        z3="-0.99214749"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.23831853"
                        y3="0.79393081"
                        z3="-0.09539822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.23712111"
                        y3="0.79585295"
                        z3="0.10519171"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.36727191"
                        y3="-3.38032942"
                        z3="0.64210546"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.37270268"
                        y3="-3.36992001"
                        z3="-0.69805458"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.29100615"
                        y3="-1.1449548"
                        z3="1.17542998"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.29425471"
                        y3="-1.12537216"
                        z3="-1.19532748"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.45711103"
                        y3="1.6734001"
                        z3="-0.37764886"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.45327534"
                        y3="1.67478672"
                        z3="0.40015468"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.24373813"
                        y3="2.82501914"
                        z3="-1.354219"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.23855957"
                        y3="2.80609038"
                        z3="1.39998164"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.75776413"
                        y3="0.22177742"
                        z3="1.94223544"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.37983607"
                        y3="-0.89174026"
                        z3="0.69476518"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.76121566"
                        y3="0.25394838"
                        z3="-1.93948171"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.38184172"
                        y3="-0.87716118"
                        z3="-0.70726914"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.39138773"
                        y3="1.44368522"
                        z3="0.20571328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.91060468"
                        y3="0.31557047"
                        z3="-1.04017993"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.38864376"
                        y3="1.44746466"
                        z3="-0.1875183"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.91004776"
                        y3="0.30344818"
                        z3="1.04286841"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.8437572"
                        y3="-4.36118103"
                        z3="0.80393141"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.32287885"
                        y3="-3.14478016"
                        z3="1.47161425"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.84995028"
                        y3="-4.34783187"
                        z3="-0.87468178"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.31747263"
                        y3="-3.1223068"
                        z3="-1.52402415"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.71974236"
                        y3="3.65291633"
                        z3="-0.8370421"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.61117629"
                        y3="2.52091706"
                        z3="-2.20710962"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.21303653"
                        y3="3.20200869"
                        z3="-1.71601108"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.69836184"
                        y3="3.63716068"
                        z3="0.90512831"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.61997071"
                        y3="2.47847841"
                        z3="2.25448252"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.2077617"
                        y3="3.18729696"
                        z3="1.75750739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O6/c1-9(13)3-5-11(15)17-7-8-18-12(16)6-4-10(2)14/h3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,9,10,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:36OOO1O1O1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2s11;s1s3s7;s2s4s8;s5s9;s6s10;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249555</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Feb-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18O6)]</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="1.50596"
                        y3="-2.42249"
                        z3="0.64174"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.51073"
                        y3="-2.41136"
                        z3="-0.68282"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.20676"
                        y3="-0.7926"
                        z3="1.69821"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.20965"
                        y3="-0.76597"
                        z3="-1.71251"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.57109"
                        y3="1.4675"
                        z3="0.1735"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.56615"
                        y3="1.48409"
                        z3="-0.15864"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.51604"
                        y3="-0.27623"
                        z3="0.98702"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.51805"
                        y3="-0.25821"
                        z3="-0.99215"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.23832"
                        y3="0.79393"
                        z3="-0.0954"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.23712"
                        y3="0.79585"
                        z3="0.10519"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.36727"
                        y3="-3.38033"
                        z3="0.64211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.3727"
                        y3="-3.36992"
                        z3="-0.69806"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.29101"
                        y3="-1.14495"
                        z3="1.17543"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.29426"
                        y3="-1.12537"
                        z3="-1.19533"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.45711"
                        y3="1.6734"
                        z3="-0.37765"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.45328"
                        y3="1.67479"
                        z3="0.40016"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.24374"
                        y3="2.82502"
                        z3="-1.35422"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.23856"
                        y3="2.80609"
                        z3="1.39998"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.75776"
                        y3="0.22178"
                        z3="1.94224"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.37984"
                        y3="-0.89174"
                        z3="0.69477"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.76122"
                        y3="0.25395"
                        z3="-1.93948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.38184"
                        y3="-0.87716"
                        z3="-0.70727"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.39139"
                        y3="1.44369"
                        z3="0.20571"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.91061"
                        y3="0.31557"
                        z3="-1.04018"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.38864"
                        y3="1.44747"
                        z3="-0.18752"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.91005"
                        y3="0.30345"
                        z3="1.04287"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.84376"
                        y3="-4.36118"
                        z3="0.80393"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.32288"
                        y3="-3.14478"
                        z3="1.47161"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.84995"
                        y3="-4.34783"
                        z3="-0.87468"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.31747"
                        y3="-3.12231"
                        z3="-1.52402"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.71974"
                        y3="3.65292"
                        z3="-0.83704"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.61118"
                        y3="2.52092"
                        z3="-2.20711"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.21304"
                        y3="3.20201"
                        z3="-1.71601"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.69836"
                        y3="3.63716"
                        z3="0.90513"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.61997"
                        y3="2.47848"
                        z3="2.25448"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.20776"
                        y3="3.1873"
                        z3="1.75751"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C12H18O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</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/C12H18O6/c1-9(13)3-5-11(15)17-7-8-18-12(16)6-4-10(2)14/h3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,9,10,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:36OOO1O1O1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2s11;s1s3s7;s2s4s8;s5s9;s6s10;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;/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-3942.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=000249555-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">000249555</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000044 0.000012 0.033983 0.008741</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">-5.381309e-07</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">1360.8548038847</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="1.505958"
                                 y3="-2.422494"
                                 z3="0.641735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.51073"
                                 y3="-2.41136"
                                 z3="-0.682815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.206757"
                                 y3="-0.792602"
                                 z3="1.698209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.209652"
                                 y3="-0.76597"
                                 z3="-1.712509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.57109"
                                 y3="1.4675"
                                 z3="0.173504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.566151"
                                 y3="1.484092"
                                 z3="-0.158637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.516038"
                                 y3="-0.276228"
                                 z3="0.98702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.518048"
                                 y3="-0.258214"
                                 z3="-0.992147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.238319"
                                 y3="0.793931"
                                 z3="-0.095398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.237121"
                                 y3="0.795853"
                                 z3="0.105192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.367272"
                                 y3="-3.380329"
                                 z3="0.642105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.372703"
                                 y3="-3.36992"
                                 z3="-0.698055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.291006"
                                 y3="-1.144955"
                                 z3="1.17543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.294255"
                                 y3="-1.125372"
                                 z3="-1.195327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.457111"
                                 y3="1.6734"
                                 z3="-0.377649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.453275"
                                 y3="1.674787"
                                 z3="0.400155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.243738"
                                 y3="2.825019"
                                 z3="-1.354219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.23856"
                                 y3="2.80609"
                                 z3="1.399982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.757764"
                                 y3="0.221777"
                                 z3="1.942235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.379836"
                                 y3="-0.89174"
                                 z3="0.694765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.761216"
                                 y3="0.253948"
                                 z3="-1.939482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.381842"
                                 y3="-0.877161"
                                 z3="-0.707269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.391388"
                                 y3="1.443685"
                                 z3="0.205713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.910605"
                                 y3="0.31557"
                                 z3="-1.04018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.388644"
                                 y3="1.447465"
                                 z3="-0.187518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.910048"
                                 y3="0.303448"
                                 z3="1.042868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.843757"
                                 y3="-4.361181"
                                 z3="0.803931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.322879"
                                 y3="-3.14478"
                                 z3="1.471614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.84995"
                                 y3="-4.347832"
                                 z3="-0.874682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.317473"
                                 y3="-3.122307"
                                 z3="-1.524024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.719742"
                                 y3="3.652916"
                                 z3="-0.837042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.611176"
                                 y3="2.520917"
                                 z3="-2.20711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.213037"
                                 y3="3.202009"
                                 z3="-1.716011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.698362"
                                 y3="3.637161"
                                 z3="0.905128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.619971"
                                 y3="2.478478"
                                 z3="2.254483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.207762"
                                 y3="3.187297"
                                 z3="1.757507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O6/c1-9(13)3-5-11(15)17-7-8-18-12(16)6-4-10(2)14/h3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,9,10,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:36OOO1O1O1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2s11;s1s3s7;s2s4s8;s5s9;s6s10;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.294687 0.000000 2.336794 3.352524 0.000000 3.351097 2.336746 3.436147 0.000000 4.974568 7.264115 5.145890 5.603653 0.000000 7.264470 4.978444 5.604629 5.143577 9.143291 0.000000 2.397069 4.854070 2.470872 3.867388 2.815250 7.387060 0.000000 4.852453 2.397168 3.866284 2.470917 7.388688 2.815155 5.409200 0.000000 3.380105 4.967325 3.140280 3.322785 2.442913 6.839673 1.547255 4.953200 0.000000 4.965509 3.381540 3.321661 3.139102 6.841602 2.442879 4.951717 1.547298 4.479933 0.000000 1.487970 2.494234 2.799545 3.565378 6.433748 6.974413 3.790990 4.554498 4.633484 4.950923 0.000000 2.494398 1.488010 3.566570 2.799332 6.971466 6.437190 4.555791 3.791004 4.951594 4.634105 1.530915 0.000000 1.401121 3.592573 1.254211 3.276552 4.311349 6.557279 1.513568 4.471419 2.504333 4.166512 2.476816 3.350872 0.000000 3.591450 1.401176 3.276633 1.254197 6.557359 4.311535 4.472361 1.513577 4.168051 2.504287 3.349875 2.476799 3.507769 0.000000 4.649999 6.438776 4.577680 4.601905 1.259807 8.028483 2.559099 6.309617 1.529243 5.781652 6.010589 6.340758 3.879071 5.574693 0.000000 6.437396 4.652193 4.600955 4.576214 8.030241 1.259804 6.307422 2.559228 5.780633 1.529235 6.341082 6.012076 5.573168 3.879152 6.954022 0.000000 5.877083 7.104605 5.623856 4.994945 2.436936 8.013855 3.953313 6.544891 2.592454 6.023887 7.125006 7.203226 5.096369 6.018656 1.524940 7.017895 0.000000 7.100949 5.877519 4.990965 5.623299 8.017899 2.437103 6.541148 3.953654 6.023383 2.592376 7.200568 7.124465 6.014827 5.096307 7.019613 1.524993 7.043165 0.000000 3.201638 5.660772 2.756111 4.810234 2.822833 7.723136 1.104027 6.056004 2.179250 5.352865 4.514417 5.447132 2.146468 5.298864 2.824563 6.562488 4.228433 6.551993 0.000000 2.420215 5.303264 3.329438 4.323796 2.693847 8.337361 1.100189 6.167014 2.183782 5.894554 3.907863 4.707746 2.158325 5.047193 2.781364 7.305153 4.246311 7.614095 1.784117 0.000000 5.659929 3.201061 4.810086 2.757214 7.726586 2.818236 6.057632 1.104031 5.356079 2.179227 5.446099 4.514261 5.299067 2.146687 6.566716 2.823408 6.558385 4.230048 6.747437 6.779703 0.000000 5.300798 2.419798 4.321055 3.329514 8.338005 2.697981 6.165770 1.100178 5.895180 2.183908 4.705583 3.907538 5.044975 2.158200 7.306524 2.782792 7.617282 4.245866 6.776599 6.905520 1.784078 0.000000 3.892375 4.906439 2.938005 3.335488 3.179954 5.968807 2.198495 4.428885 1.109117 3.687258 4.950794 5.205728 2.766132 3.971857 2.158771 4.854068 2.787951 4.971805 2.524985 3.106011 4.823013 5.385498 0.000000 3.238761 4.389691 3.410266 2.473306 3.142953 6.640100 2.196887 4.465927 1.108530 4.329686 4.344149 4.348952 2.725062 3.517316 2.162020 5.717801 2.858881 6.218600 3.101818 2.574154 4.757988 5.435387 1.759113 0.000000 4.903363 3.892397 3.334542 2.935117 5.970692 3.177849 4.426872 2.198254 3.686523 1.109140 5.203759 4.949746 3.969735 2.764793 4.854744 2.158642 4.971701 2.790736 4.819840 5.384116 2.525434 3.105940 2.807708 3.590719 0.000000 4.388709 3.241546 2.472177 3.409854 6.641985 3.145221 4.464233 2.196910 4.329569 1.108456 4.349369 4.346018 3.515991 2.725847 5.718482 2.162221 6.218188 2.855817 4.754366 5.434383 3.101830 2.573518 3.591719 4.351623 1.759115 0.000000 2.055073 3.399386 3.733666 4.513057 6.947228 8.022522 4.417792 5.600176 5.415605 6.047731 1.102405 2.172173 3.268356 4.363323 6.681461 7.420271 7.877753 8.269847 5.095357 4.298911 6.466959 5.681356 5.861248 5.139155 6.301345 5.422112 0.000000 2.134254 2.567189 2.421694 3.976204 6.849025 6.487645 4.064834 4.384193 4.952646 4.589120 1.104480 2.181888 2.586822 3.483411 6.397105 5.845993 7.506303 6.627155 4.587543 4.403383 5.397445 4.387127 5.059173 4.824063 4.997728 3.820105 1.812863 0.000000 3.399522 2.055083 4.513985 3.733855 8.019006 6.952281 5.601229 4.418294 6.048340 5.416816 2.172173 1.102395 4.364066 3.268711 7.419774 6.683895 8.272728 7.877700 6.467762 5.683206 5.095401 4.299309 6.303374 5.421750 5.860704 5.141518 2.384652 2.688911 0.000000 2.567634 2.134339 3.977759 2.421923 6.483918 6.850765 4.386251 4.065231 4.589939 4.953006 2.182011 1.104482 3.484930 2.587172 5.845537 6.397899 6.630426 7.506069 5.399340 4.390503 4.588031 4.403714 4.999357 3.819839 5.057658 4.825617 2.689081 3.063397 1.812852 0.000000 6.369510 7.395683 5.701335 5.373485 3.037225 7.632055 4.336689 6.538764 2.992591 5.798371 7.562310 7.674813 5.395451 6.250806 2.161767 6.599226 1.107907 6.420495 4.415715 4.841080 6.542878 7.600511 2.780749 3.440036 4.707943 6.015642 8.392727 7.797186 8.761055 7.221252 0.000000 5.811604 6.606129 5.657929 4.359510 3.258569 7.535600 4.246827 5.958913 2.753331 5.641681 6.926603 6.773680 5.159752 5.437970 2.186508 6.655173 1.104552 6.878361 4.746009 4.545101 5.837240 7.050725 2.910331 2.591540 4.607560 5.993412 7.717086 7.364904 7.806053 6.129735 1.780532 0.000000 6.672502 8.083249 6.607881 5.941805 2.589786 9.080242 4.720627 7.602935 3.510661 7.121159 7.979837 8.078087 5.982875 7.023361 2.167783 8.098327 1.101161 8.086561 4.937850 4.823365 7.575038 8.679826 3.840108 3.753594 6.065768 7.314728 8.654710 8.427171 9.129171 7.430293 1.790484 1.808597 0.000000 7.380048 6.365268 5.356444 5.695021 7.621524 3.042357 6.520068 4.336601 5.784101 2.987586 7.662406 7.555003 6.233519 5.391210 6.587239 2.162361 6.408805 1.107869 6.519950 7.582855 4.420621 4.842114 4.693248 6.004979 2.775609 3.428419 8.748161 7.208228 8.387161 7.790151 5.691332 6.254856 7.404537 0.000000 6.606343 5.811080 4.358876 5.663312 7.554066 3.255698 5.964349 4.247408 5.653549 2.756311 6.771189 6.926143 5.439611 5.162020 6.671371 2.186057 6.893903 1.104606 5.840397 7.056116 4.749508 4.540125 4.621608 6.004922 2.922759 2.588968 7.802721 6.124585 7.715125 7.367122 6.280873 6.875501 7.935888 1.780295 0.000000 8.084633 6.676385 5.943996 6.607134 9.084878 2.588621 7.602575 4.720940 7.121335 3.511777 8.081384 7.983393 7.024505 5.983884 8.099448 2.167796 8.083250 1.101134 7.572779 8.679839 4.936067 4.824633 6.066196 7.314936 3.841557 3.755900 9.132725 7.434329 8.659185 8.429549 7.412071 7.915817 9.109083 1.790870 1.808450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18O6</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="-1.503024"
                                 y3="2.303485"
                                 z3="0.673776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.503462"
                                 y3="2.305552"
                                 z3="-0.673815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.19446"
                                 y3="0.66636"
                                 z3="1.707261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.195894"
                                 y3="0.667285"
                                 z3="-1.706641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.568475"
                                 y3="-1.585334"
                                 z3="0.197938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.565971"
                                 y3="-1.591279"
                                 z3="-0.204079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.508687"
                                 y3="0.153651"
                                 z3="1.009627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.51014"
                                 y3="0.155823"
                                 z3="-1.007999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.238376"
                                 y3="-0.907601"
                                 z3="-0.083384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.238466"
                                 y3="-0.907204"
                                 z3="0.083008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.365149"
                                 y3="3.262283"
                                 z3="0.673094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.364572"
                                 y3="3.263207"
                                 z3="-0.672717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.282959"
                                 y3="1.02192"
                                 z3="1.195604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.284125"
                                 y3="1.023502"
                                 z3="-1.194904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.458573"
                                 y3="-1.785858"
                                 z3="-0.363329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.457554"
                                 y3="-1.787397"
                                 z3="0.361655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.251731"
                                 y3="-2.929468"
                                 z3="-1.350658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.251407"
                                 y3="-2.926823"
                                 z3="1.354033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.742701"
                                 y3="-0.352165"
                                 z3="1.962656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.375194"
                                 y3="0.770717"
                                 z3="0.728896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.746479"
                                 y3="-0.348557"
                                 z3="-1.961219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.375582"
                                 y3="0.773235"
                                 z3="-0.724795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.38864"
                                 y3="-1.558993"
                                 z3="0.206058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.918282"
                                 y3="-0.421436"
                                 z3="-1.026794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.388308"
                                 y3="-1.557204"
                                 z3="-0.208405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.918167"
                                 y3="-0.422577"
                                 z3="1.027053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.841182"
                                 y3="4.241396"
                                 z3="0.846375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.331513"
                                 y3="3.020733"
                                 z3="1.495404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.839658"
                                 y3="4.242913"
                                 z3="-0.845174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.331694"
                                 y3="3.021582"
                                 z3="-1.495341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.723124"
                                 y3="-3.761003"
                                 z3="-0.844119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.625953"
                                 y3="-2.618022"
                                 z3="-2.2059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.223459"
                                 y3="-3.30441"
                                 z3="-1.708035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.70812"
                                 y3="-3.754394"
                                 z3="0.856703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.6391"
                                 y3="-2.606575"
                                 z3="2.215819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.223623"
                                 y3="-3.310019"
                                 z3="1.701095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O6/c1-9(13)3-5-11(15)17-7-8-18-12(16)6-4-10(2)14/h3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,9,10,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:36OOO1O1O1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2s11;s1s3s7;s2s4s8;s5s9;s6s10;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4097847 0.2563406 0.1882026</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= 10440 NPrTT= 53082 LenC2= 9219 LenP2D= 29290.</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= 216 RedAO= T EigKep= 2.87D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 208 209 209 209 209 MxSgAt= 36 MxSgA2= 36.</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">-917.834893205012</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.967854553267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132961348255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.106344369130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138489815863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.310418122869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.795926246261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.240391939357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.929973816488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.289592722628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049200783270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.303902335872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014309613244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304376708342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000474372470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304399941701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023233359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304587784834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187843132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304587924843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304587682314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000242529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304588495386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000813072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304588522071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304588522488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304588522641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304588522699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.304588522684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.304588523</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">9.140885633474e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.871106945252e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.677858989497e+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=279905356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161542 IEndB=      161542 NGot=   939524096 MDV=   664727789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727789 LenY=   664680692</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=  23436 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523516 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=279754402.</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= 23436 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 2.10D+02 5.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.57D+02 2.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.14D-01 4.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.89D-04 1.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.09D-08 8.54D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.29D-12 1.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 6.39D-16 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 502 with 111 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 147.25 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">161.146 -0.025 163.515 -2.065 0.000 117.093</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">291.473 -0.112 246.228 -2.439 0.024 200.102</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">PT2468S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Feb  3 10:01:13 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.81668 -18.81666 -18.77113 -18.77111 -18.76223 -18.76221 -10.03981 -10.03980 -9.99860 -9.99859 -9.97438 -9.97429 -9.91815 -9.91813 -9.91807 -9.91804 -9.90583 -9.90581 -1.02038 -1.01324 -0.95781 -0.95781 -0.94343 -0.93857 -0.74589 -0.73752 -0.71816 -0.68840 -0.68185 -0.64030 -0.61456 -0.58981 -0.52000 -0.51825 -0.48507 -0.48216 -0.46095 -0.46000 -0.45013 -0.44051 -0.43397 -0.41809 -0.41383 -0.41192 -0.40856 -0.40149 -0.39874 -0.38367 -0.38313 -0.37993 -0.37317 -0.36719 -0.36391 -0.34032 -0.33864 -0.32999 -0.32685 -0.32658 -0.32406 -0.31935 -0.30936 -0.30644 -0.30154 -0.27972 -0.25976 -0.23985 -0.23887 -0.20738 -0.20716</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.07048 -0.06930 -0.06156 -0.05009 0.03581 0.03823 0.06617 0.07823 0.07889 0.09285 0.09960 0.10619 0.10816 0.11462 0.12185 0.12344 0.13347 0.14269 0.14497 0.14550 0.15400 0.15786 0.15966 0.16220 0.16631 0.17256 0.18684 0.18929 0.19507 0.20363 0.20819 0.21233 0.21576 0.22245 0.23287 0.24026 0.24877 0.24994 0.25220 0.25231 0.26052 0.26843 0.27788 0.28303 0.28532 0.28722 0.30559 0.30939 0.32694 0.33229 0.33306 0.33885 0.34530 0.36061 0.36933 0.37731 0.39945 0.40276 0.41740 0.42007 0.42521 0.43904 0.44310 0.45708 0.46166 0.47071 0.47184 0.48123 0.48606 0.50226 0.51595 0.51815 0.57292 0.59054 0.61945 0.63819 0.63997 0.66651 0.67421 0.68360 0.70379 0.72922 0.73239 0.76432 0.77146 0.79282 0.82566 0.82634 0.83132 0.84248 0.84896 0.85938 0.88017 0.88991 0.90363 0.90800 0.92437 0.93806 0.93878 0.96027 0.97461 0.97552 1.02014 1.02668 1.03499 1.05735 1.06993 1.07393 1.09041 1.09189 1.09303 1.11851 1.13313 1.13722 1.16586 1.20328 1.24736 1.26255 1.27560 1.28948 1.31654 1.43853 1.45255 1.61800 1.61999 1.69328 1.69428 1.74588 1.75463 22.36455 22.37172 22.45043 22.45651 22.46131 22.57910 22.59717 22.60256 22.60912 22.61028 22.65597 22.67051 41.49933 41.50571 41.51483 41.51618 41.53748 41.55863</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.253895 -0.253968 -0.267060 -0.267031 -0.214308 -0.214318 -0.481926 -0.482082 -0.492896 -0.492325 -0.291553 -0.291600 0.281540 0.281569 0.235954 0.235643 -0.767792 -0.767615 0.244606 0.260456 0.244899 0.260299 0.233242 0.293468 0.233300 0.293220 0.229123 0.254842 0.229119 0.254855 0.238587 0.239635 0.257987 0.238408 0.239666 0.257953</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.253895 -0.253968 -0.267060 -0.267031 -0.214308 -0.214318 0.023136 0.023115 0.033814 0.034195 0.192412 0.192374 0.281540 0.281569 0.235954 0.235643 -0.031583 -0.031588</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">-1.49221161e-04 3.24722692e-01 5.24178661e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.61145831e+02 -2.47334645e-02 1.63515089e+02 -2.06470147e+00 2.74913953e-04 1.17093284e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0008 -0.0007 0.0004 7.2014 8.1337 14.7635 19.1648 24.3888 27.9991</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="102">26.25 34.64 40.20 45.60 46.19 86.47 107.89 111.32 116.68 138.97 141.85 146.25 147.23 203.92 219.30 326.11 330.71 356.11 372.31 473.78 490.50 547.67 582.55 587.69 666.41 671.86 688.98 786.91 795.18 886.81 915.24 977.82 990.41 1037.47 1065.75 1096.38 1141.47 1216.89 1223.89 1297.30 1309.80 1317.51 1323.60 1378.37 1380.95 1450.94 1482.39 1499.51 1507.73 1520.74 1525.55 1567.28 1613.92 1628.28 1691.60 1692.21 1713.96 1735.24 1767.79 1825.18 1825.64 1842.46 1861.42 1866.72 1940.70 1951.07 1951.78 1963.44 1969.95 1970.01 2058.21 2059.58 2060.14 2067.93 2077.90 2078.41 2088.36 2088.54 2096.44 2096.64 2345.14 2346.98 2360.39 2362.01 4287.44 4287.58 4295.41 4295.60 4357.89 4358.35 4358.91 4361.26 4372.03 4372.12 4417.51 4417.58 4469.07 4471.28 4486.37 4486.42 4492.31 4492.51</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.285775</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.307086</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.308030</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.230402</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-918.018814</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-917.997502</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-917.996558</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-918.074187</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">73.327</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">163.383</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.545</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.052</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">190.922</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">67.365</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">86.786</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.816</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.266</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.970</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.721</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.695</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.454</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.018</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.956</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.864</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.522</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.482</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.423</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.409</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.912</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.780</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.900</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.642</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.905</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.880</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.748</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.670</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.712</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.264</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.208</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.750</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.511</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.037</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.460</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.945</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.452</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.932</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.821</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.332</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.757</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.824</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.323</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.746</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.297</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.713</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.902</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.146</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.551</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.134</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.539</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.997</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.422</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.295000e+26</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">25.469821</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">58.646431</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.293217e+11</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">10.467189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">24.101592</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.162991e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.212163</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.909205</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.617262e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.790469</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.635634</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0004 0.8254 0.0133</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8255</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.4399 -84.1673 -106.7802</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0565 6.9948 -0.0216</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-31.9774 27.2952 4.6823 0.0565 6.9948 -0.0216</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.2703 46.3012 0.0053 -0.2664 43.2246 0.2219 -0.0383 -0.1777 0.0625 -23.5326</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5553.3172 -2240.3705 -769.1953 0.7692 166.9921 0.5400 -0.1551 -17.8416 0.0441 -1197.6819 -786.7678 -537.3337 -0.3899 52.8352 0.0709</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="147">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="69">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-918.3045885</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.888E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.175E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.285775</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3070862</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.000095 -0.3247542 0.0026515</array>
                  <array dataType="xsd:double"
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                  </atom>
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                        id="a2"
                        x3="-1.51073"
                        y3="-2.41136"
                        z3="-0.682815"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.206757"
                        y3="-0.792602"
                        z3="1.698209"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.209652"
                        y3="-0.76597"
                        z3="-1.712509"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.57109"
                        y3="1.4675"
                        z3="0.173504"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.566151"
                        y3="1.484092"
                        z3="-0.158637"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.516038"
                        y3="-0.276228"
                        z3="0.98702"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.518048"
                        y3="-0.258214"
                        z3="-0.992147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.238319"
                        y3="0.793931"
                        z3="-0.095398"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.237121"
                        y3="0.795853"
                        z3="0.105192"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.367272"
                        y3="-3.380329"
                        z3="0.642105"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.372703"
                        y3="-3.36992"
                        z3="-0.698055"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.291006"
                        y3="-1.144955"
                        z3="1.17543"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.294255"
                        y3="-1.125372"
                        z3="-1.195327"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.457111"
                        y3="1.6734"
                        z3="-0.377649"/>
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                        id="a16"
                        x3="-3.453275"
                        y3="1.674787"
                        z3="0.400155"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.243738"
                        y3="2.825019"
                        z3="-1.354219"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.23856"
                        y3="2.80609"
                        z3="1.399982"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.757764"
                        y3="0.221777"
                        z3="1.942235"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.379836"
                        y3="-0.89174"
                        z3="0.694765"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.761216"
                        y3="0.253948"
                        z3="-1.939482"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.381842"
                        y3="-0.877161"
                        z3="-0.707269"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.391388"
                        y3="1.443685"
                        z3="0.205713"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.910605"
                        y3="0.31557"
                        z3="-1.04018"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.388644"
                        y3="1.447465"
                        z3="-0.187518"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.910048"
                        y3="0.303448"
                        z3="1.042868"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.843757"
                        y3="-4.361181"
                        z3="0.803931"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.322879"
                        y3="-3.14478"
                        z3="1.471614"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.84995"
                        y3="-4.347832"
                        z3="-0.874682"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.317473"
                        y3="-3.122307"
                        z3="-1.524024"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.719742"
                        y3="3.652916"
                        z3="-0.837042"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.611176"
                        y3="2.520917"
                        z3="-2.20711"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.213037"
                        y3="3.202009"
                        z3="-1.716011"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.698362"
                        y3="3.637161"
                        z3="0.905128"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.619971"
                        y3="2.478478"
                        z3="2.254483"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.207762"
                        y3="3.187297"
                        z3="1.757507"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O6/c1-9(13)3-5-11(15)17-7-8-18-12(16)6-4-10(2)14/h3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,9,10,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:36OOO1O1O1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2s11;s1s3s7;s2s4s8;s5s9;s6s10;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
