<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243604</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.86553"
                        y3="1.02689"
                        z3="-0.40695"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.86563"
                        y3="-1.0270"
                        z3="0.40683"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.63001"
                        y3="-0.40703"
                        z3="-0.88349"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.62987"
                        y3="0.40666"
                        z3="0.88418"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.24138"
                        y3="0.11166"
                        z3="1.26496"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.24181"
                        y3="-0.11106"
                        z3="-1.2646"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.35415"
                        y3="-0.33168"
                        z3="-0.2819"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.35418"
                        y3="0.3316"
                        z3="0.28193"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.52578"
                        y3="1.07313"
                        z3="-0.78036"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.52567"
                        y3="-1.07333"
                        z3="0.78026"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.79905"
                        y3="-0.15227"
                        z3="0.17689"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.79918"
                        y3="0.15238"
                        z3="-0.17653"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.3000"
                        y3="-0.82437"
                        z3="-1.28272"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.29976"
                        y3="0.8243"
                        z3="1.28275"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.65907"
                        y3="0.6344"
                        z3="-1.78815"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.72136"
                        y3="2.16199"
                        z3="-0.80328"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.72121"
                        y3="-2.1622"
                        z3="0.8030"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.65893"
                        y3="-0.63477"
                        z3="1.78813"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.59501"
                        y3="-0.29204"
                        z3="-0.65769"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.59492"
                        y3="0.29176"
                        z3="0.65856"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <formula concise="C6H8O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.06059999999997</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/C6H8O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-4,7,9H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,12,11,4,6,3,5,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2;s1s8;s2s7;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/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-23599.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=000243604.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">000243604</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">7 9 8 10 11 19 12 20 11 12 10 11 13 9 12 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.4492 1.4413 1.4492 1.4413 1.3711 0.9977 1.3711 0.9977 1.2038 1.2038 1.5377 1.5266 1.1168 1.5377 1.5265 1.1168 1.1072 1.1065 1.1065 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">7 8 11 12 1 1 1 10 10 11 2 2 2 9 9 12 1 1 1 8 8 15 2 2 2 7 7 17 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 3 4 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 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">9 10 19 20 10 11 13 11 13 13 9 12 14 12 14 14 8 15 16 15 16 16 7 17 18 17 18 18 5 7 7 6 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">112.2049 112.2031 112.9396 112.9376 109.2743 103.5854 108.656 111.0415 112.3393 111.5342 109.2696 103.5875 108.6583 111.0439 112.3383 111.5333 109.0011 109.8351 101.9791 111.8927 113.1801 110.4745 109.0033 101.9782 109.8343 113.1781 111.8937 110.4749 121.1356 108.6257 130.1794 121.1352 108.6261 130.1794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 9 9 7 7 7 10 10 10 8 8 8 19 19 20 20 1 1 1 11 11 11 13 13 13 1 1 10 10 13 13 2 2 2 12 12 12 14 14 14 2 2 9 9 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">7 7 7 9 9 9 8 8 8 10 10 10 11 11 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">10 11 13 8 15 16 9 12 14 7 17 18 5 7 6 8 2 17 18 2 17 18 2 17 18 3 5 3 5 3 5 1 15 16 1 15 16 1 15 16 4 6 4 6 4 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-58.9774 -177.39 63.9145 58.8294 -64.0888 178.7392 58.9906 177.4049 -63.8987 -58.8282 -178.7362 64.0921 -3.5493 178.9801 3.5496 -178.9807 57.0486 169.7685 -64.6299 170.6985 -76.5817 49.0199 -63.6203 49.0995 174.7012 -104.8961 77.9379 137.9219 -39.2441 11.7928 -165.3732 -57.0632 64.6142 -169.7839 -170.7142 -49.0367 76.5652 63.6048 -174.7178 -49.1159 104.8722 -77.9628 -137.949 39.216 -11.8201 165.3449</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3916 NPrTT= 20376 LenC2= 3633 LenP2D= 12797.</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= 136 RedAO= T EigKep= 2.19D-03 NBF= 136</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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 5 out of a maximum of 110</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="54">0.00415 0.00415 0.00650 0.00809 0.00945 0.01761 0.02075 0.02076 0.03840 0.04187 0.04441 0.05053 0.05080 0.05376 0.05570 0.06075 0.06093 0.08320 0.08590 0.10083 0.11413 0.11564 0.11685 0.12436 0.15338 0.16000 0.17034 0.17428 0.20610 0.20811 0.22381 0.24999 0.25000 0.25765 0.27320 0.28901 0.29132 0.29744 0.31887 0.31946 0.32898 0.32899 0.32971 0.33023 0.35856 0.37216 0.38169 0.40736 0.48093 0.48163 0.48713 0.50774 0.86990 1.02918</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-1.54505758D-05 EMin= 4.14685733D-03</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">0.00209628 0.00000388 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000345 0.00000133 0.00000133</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="100">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="100">2.80020 2.78316 2.80021 2.78316 2.63900 1.88346 2.63899 1.88346 2.35738 2.35738 2.91396 2.88179 2.09248 2.91395 2.88179 2.09248 2.09488 2.08263 2.08263 2.09488 1.92590 1.92589 1.91576 1.91576 1.91238 1.84442 1.91328 1.93954 1.93095 1.92131 1.91237 1.84442 1.91327 1.93956 1.93095 1.92131 1.91537 1.93477 1.83220 1.91055 1.95055 1.91956 1.91538 1.83220 1.93477 1.95054 1.91055 1.91957 2.14952 1.93417 2.19941 2.14952 1.93417 2.19942 -1.03071 -3.12177 1.09144 1.03251 -1.08001 3.13119 1.03073 3.12182 -1.09140 -1.03251 -3.13119 1.08000 -0.03474 3.11935 0.03475 -3.11927 1.02436 3.04951 -1.10269 3.05615 -1.20188 0.92910 -1.08713 0.93802 3.06900 -1.81001 1.34451 2.40006 -0.72860 0.25460 -2.87406 -1.02438 1.10268 -3.04953 -3.05617 -0.92911 1.20186 1.08710 -3.06903 -0.93805 1.80957 -1.34488 -2.40050 0.72822 -0.25503 2.87370</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="100">0.00066 0.00052 0.00066 0.00052 -0.00060 -0.00009 -0.00060 -0.00009 0.00062 0.00062 -0.00013 -0.00052 -0.00003 -0.00013 -0.00052 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00009 0.00009 -0.00011 -0.00011 -0.00006 0.00011 -0.00001 0.00001 -0.00009 0.00005 -0.00005 0.00011 -0.00001 0.00001 -0.00009 0.00005 0.00000 0.00005 0.00006 -0.00006 -0.00003 -0.00002 0.00000 0.00006 0.00005 -0.00003 -0.00006 -0.00002 0.00025 0.00006 -0.00031 0.00025 0.00006 -0.00031 0.00002 -0.00002 -0.00013 0.00001 0.00006 0.00001 -0.00002 0.00002 0.00013 -0.00001 -0.00001 -0.00006 -0.00004 0.00006 0.00004 -0.00006 -0.00007 -0.00002 -0.00010 0.00003 0.00008 0.00000 0.00003 0.00009 0.00001 -0.00006 0.00003 -0.00006 0.00003 0.00001 0.00010 0.00007 0.00010 0.00002 -0.00003 0.00000 -0.00008 -0.00003 -0.00001 -0.00009 0.00006 -0.00003 0.00007 -0.00003 -0.00001 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="100">0.00010 0.00006 0.00010 0.00006 0.00010 0.00002 0.00010 0.00002 0.00019 0.00019 0.00006 -0.00004 -0.00004 0.00006 -0.00004 -0.00004 0.00001 -0.00004 -0.00004 0.00001 -0.00029 -0.00029 -0.00014 -0.00014 0.00006 0.00003 0.00004 -0.00003 -0.00001 -0.00010 0.00006 0.00003 0.00004 -0.00003 -0.00001 -0.00010 0.00004 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00019 -0.00016 -0.00004 0.00019 -0.00016 -0.00010 -0.00012 -0.00004 0.00008 0.00008 0.00007 0.00010 0.00012 0.00004 -0.00009 -0.00007 -0.00008 0.00041 -0.00026 -0.00041 0.00026 0.00030 0.00029 0.00027 0.00035 0.00035 0.00032 0.00021 0.00020 0.00018 0.00035 -0.00035 0.00027 -0.00042 0.00037 -0.00033 -0.00029 -0.00027 -0.00029 -0.00035 -0.00032 -0.00035 -0.00020 -0.00018 -0.00020 -0.00035 0.00035 -0.00027 0.00042 -0.00036 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="100">0.00193 0.00132 0.00193 0.00132 -0.00141 -0.00009 -0.00141 -0.00009 0.00086 0.00086 -0.00052 -0.00214 0.00001 -0.00052 -0.00214 0.00001 -0.00011 0.00004 0.00004 -0.00011 -0.00073 -0.00072 -0.00102 -0.00102 -0.00059 0.00155 -0.00077 0.00024 -0.00141 0.00109 -0.00058 0.00154 -0.00078 0.00023 -0.00140 0.00109 -0.00038 0.00043 0.00088 -0.00047 -0.00005 -0.00035 -0.00038 0.00087 0.00043 -0.00004 -0.00047 -0.00035 0.00034 0.00081 -0.00119 0.00034 0.00081 -0.00120 -0.00132 -0.00218 -0.00393 0.00144 0.00200 0.00168 0.00130 0.00215 0.00390 -0.00144 -0.00168 -0.00200 -0.00093 0.00224 0.00104 -0.00235 0.00152 0.00233 0.00153 0.00320 0.00401 0.00321 0.00377 0.00458 0.00378 -0.00012 0.00315 -0.00046 0.00281 0.00040 0.00367 -0.00150 -0.00152 -0.00232 -0.00317 -0.00319 -0.00399 -0.00375 -0.00376 -0.00456 0.00024 -0.00325 0.00059 -0.00291 -0.00027 -0.00377</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="100">0.00203 0.00138 0.00203 0.00138 -0.00132 -0.00007 -0.00132 -0.00007 0.00105 0.00105 -0.00047 -0.00218 -0.00003 -0.00047 -0.00217 -0.00003 -0.00010 0.00000 0.00000 -0.00010 -0.00102 -0.00101 -0.00116 -0.00116 -0.00053 0.00158 -0.00073 0.00021 -0.00141 0.00099 -0.00052 0.00157 -0.00073 0.00021 -0.00141 0.00099 -0.00035 0.00045 0.00087 -0.00049 -0.00007 -0.00034 -0.00035 0.00086 0.00045 -0.00006 -0.00050 -0.00034 0.00031 0.00101 -0.00135 0.00031 0.00101 -0.00135 -0.00142 -0.00230 -0.00397 0.00153 0.00208 0.00176 0.00140 0.00227 0.00394 -0.00152 -0.00176 -0.00208 -0.00052 0.00198 0.00063 -0.00210 0.00182 0.00262 0.00180 0.00355 0.00436 0.00353 0.00397 0.00478 0.00396 0.00023 0.00280 -0.00019 0.00238 0.00077 0.00335 -0.00180 -0.00178 -0.00261 -0.00352 -0.00351 -0.00433 -0.00395 -0.00394 -0.00476 -0.00010 -0.00291 0.00032 -0.00249 -0.00064 -0.00344</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="100">2.80223 2.78454 2.80224 2.78454 2.63768 1.88339 2.63767 1.88339 2.35843 2.35843 2.91349 2.87961 2.09245 2.91348 2.87961 2.09245 2.09477 2.08263 2.08263 2.09478 1.92488 1.92488 1.91460 1.91460 1.91185 1.84600 1.91254 1.93975 1.92954 1.92230 1.91185 1.84599 1.91253 1.93977 1.92954 1.92230 1.91503 1.93522 1.83306 1.91006 1.95048 1.91922 1.91503 1.83306 1.93522 1.95048 1.91005 1.91923 2.14983 1.93518 2.19806 2.14983 1.93518 2.19806 -1.03213 -3.12406 1.08747 1.03403 -1.07793 3.13295 1.03214 3.12409 -1.08746 -1.03404 -3.13295 1.07792 -0.03526 3.12134 0.03538 -3.12137 1.02617 3.05213 -1.10089 3.05970 -1.19753 0.93263 -1.08316 0.94280 3.07296 -1.80979 1.34731 2.39987 -0.72621 0.25537 -2.87071 -1.02617 1.10090 -3.05213 -3.05970 -0.93262 1.19753 1.08315 -3.07297 -0.94281 1.80947 -1.34779 -2.40019 0.72574 -0.25567 2.87025</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">0.000659 0.000202 0.007326 0.002097</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.841493e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">7 9 8 10 11 19 12 20 11 12 10 11 13 9 12 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.4818 1.4728 1.4818 1.4728 1.3965 0.9967 1.3965 0.9967 1.2475 1.2475 1.542 1.525 1.1073 1.542 1.525 1.1073 1.1086 1.1021 1.1021 1.1086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0007|-DE/DX =    0.0005|-DE/DX =    0.0007|-DE/DX =    0.0005|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0006|-DE/DX =    0.0006|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">7 8 11 12 1 1 1 10 10 11 2 2 2 9 9 12 1 1 1 8 8 15 2 2 2 7 7 17 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 3 4 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 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">9 10 19 20 10 11 13 11 13 13 9 12 14 12 14 14 8 15 16 15 16 16 7 17 18 17 18 18 5 7 7 6 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">110.346 110.3454 109.7651 109.7652 109.5713 105.6777 109.6226 111.1275 110.6353 110.0829 109.571 105.6773 109.6221 111.1288 110.6352 110.0829 109.7429 110.8544 104.9772 109.4667 111.7583 109.9828 109.7431 104.9775 110.8539 111.7578 109.4665 109.9834 123.1586 110.8198 126.0172 123.1586 110.8199 126.0172</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">9 9 9 7 7 7 10 10 10 8 8 8 19 19 20 20 1 1 1 11 11 11 13 13 13 1 1 10 10 13 13 2 2 2 12 12 12 14 14 14 2 2 9 9 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 7 7 9 9 9 8 8 8 10 10 10 11 11 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">10 11 13 8 15 16 9 12 14 7 17 18 5 7 6 8 2 17 18 2 17 18 2 17 18 3 5 3 5 3 5 1 15 16 1 15 16 1 15 16 4 6 4 6 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-59.0551 -178.8642 62.5351 59.1584 -61.8801 179.4039 59.0567 178.867 -62.5328 -59.1587 -179.4038 61.8796 -1.9902 178.7257 1.991 -178.7212 58.6912 174.724 -63.1797 175.1045 -68.8627 53.2336 -62.2882 53.7446 175.8409 -103.7062 77.0348 137.5136 -41.7455 14.5878 -164.6713 -58.6924 63.1791 -174.725 -175.1058 -53.2343 68.8617 62.2861 -175.8425 -53.7465 103.681 -77.0562 -137.5387 41.7241 -14.6121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="0.865527"
                                 y3="1.026885"
                                 z3="-0.406954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.865631"
                                 y3="-1.027002"
                                 z3="0.406829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.630014"
                                 y3="-0.407028"
                                 z3="-0.883488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.629865"
                                 y3="0.406656"
                                 z3="0.884181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.241383"
                                 y3="0.111658"
                                 z3="1.26496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.241812"
                                 y3="-0.111057"
                                 z3="-1.2646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.354154"
                                 y3="-0.331681"
                                 z3="-0.281897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.354177"
                                 y3="0.331602"
                                 z3="0.281934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.525783"
                                 y3="1.073126"
                                 z3="-0.780362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.525672"
                                 y3="-1.073325"
                                 z3="0.780256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.799045"
                                 y3="-0.15227"
                                 z3="0.176886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.799178"
                                 y3="0.152379"
                                 z3="-0.176527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.3000"
                                 y3="-0.824368"
                                 z3="-1.282715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.299758"
                                 y3="0.824295"
                                 z3="1.282746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.659072"
                                 y3="0.6344"
                                 z3="-1.788154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.721356"
                                 y3="2.161988"
                                 z3="-0.803284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.721214"
                                 y3="-2.162201"
                                 z3="0.802995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.658931"
                                 y3="-0.634773"
                                 z3="1.788128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.595009"
                                 y3="-0.292042"
                                 z3="-0.657692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.594918"
                                 y3="0.291757"
                                 z3="0.658557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C6H8O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-4,7,9H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,12,11,4,6,3,5,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2;s1s8;s2s7;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6673438 0.4422854 0.4247980</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.07388 -0.05808 0.02906 0.02937 0.04885 0.06561 0.09491 0.10677 0.11117 0.12406 0.12967 0.13186 0.14104 0.15958 0.16227 0.17744 0.18714 0.19897 0.22584 0.22768 0.24110 0.27599 0.28231 0.28814 0.29221 0.30143 0.32364 0.33538 0.35479 0.35704 0.36160 0.37727 0.38323 0.43838 0.44674 0.46538 0.46980 0.49604 0.51247 0.51374 0.55345 0.59342 0.59513 0.61884 0.66505 0.69504 0.71484 0.72722 0.74407 0.75245 0.78234 0.80490 0.81374 0.82058 0.82715 0.86663 0.87969 0.90352 0.91245 0.95099 0.95521 0.99600 1.03560 1.06451 1.09540 1.11832 1.13016 1.14471 1.14873 1.22998 1.23988 1.43924 1.57491 1.58209 1.65101 1.66128 1.74900 1.78224 22.33873 22.41318 22.50188 22.54406 22.57132 22.61710 41.43208 41.43582 41.49385 41.51391 41.53229 41.55018</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             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">12  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">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="136">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="136">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="136">1.13236 0.85935 0.94631 0.90607 1.03218 1.05456 1.34028 0.24792 0.27430 0.45991 1.13236 0.85935 0.94631 0.90607 1.03218 1.05455 1.34028 0.24794 0.27429 0.45991 1.13233 0.85941 0.95369 0.87412 1.01819 1.24937 1.19463 0.22145 0.50542 0.40048 1.13233 0.85941 0.95369 0.87412 1.01822 1.24939 1.19457 0.22149 0.50544 0.40042 1.13247 0.85920 0.97779 0.82503 1.27328 1.01864 1.11575 0.39154 0.34741 0.24166 1.13247 0.85920 0.97779 0.82503 1.27324 1.01862 1.11582 0.39149 0.34744 0.24169 1.17437 0.81403 0.74817 0.55898 0.86006 0.76621 0.95397 0.05038 -0.00068 0.14701 1.17437 0.81403 0.74817 0.55898 0.86007 0.76619 0.95398 0.05040 -0.00069 0.14700 1.17436 0.81415 0.74843 0.59799 0.71798 0.97008 0.92148 0.05196 0.22423 0.11789 1.17436 0.81415 0.74843 0.59800 0.71798 0.97007 0.92149 0.05196 0.22420 0.11792 1.17458 0.81387 0.81268 0.22170 0.90451 0.73444 0.82737 0.12789 0.16789 0.06872 1.17458 0.81387 0.81268 0.22169 0.90454 0.73441 0.82737 0.12790 0.16791 0.06868 0.50606 0.23579 0.50606 0.23579 0.50985 0.25928 0.51170 0.24967 0.51169 0.24967 0.50985 0.25927 0.46969 0.14818 0.46969 0.14818</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0004 -0.0007 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0009</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.6498 -68.6999 -75.8747</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.9847 -9.2220 -2.4099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0916 -1.9584 -9.1332 -7.9847 -9.2220 -2.4099</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0290 0.0031 -0.0272 0.0006 -0.0067 0.0171 0.0006 -0.0023 -0.0070 -0.0079</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1621.0141 -249.2877 -330.9315 16.2275 -239.1589 54.6358 20.5644 -39.9245 25.2323 -455.9349 -564.3006 -98.1954 -9.5128 0.6376 20.2104</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.872547"
                                 y3="1.077079"
                                 z3="-0.388553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.872613"
                                 y3="-1.077106"
                                 z3="0.388668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.689593"
                                 y3="-0.42707"
                                 z3="-0.925606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.689613"
                                 y3="0.426506"
                                 z3="0.925956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.240211"
                                 y3="0.070395"
                                 z3="1.302099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.240339"
                                 y3="-0.070039"
                                 z3="-1.301974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.375257"
                                 y3="-0.312397"
                                 z3="-0.277281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.375314"
                                 y3="0.31238"
                                 z3="0.277413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.548579"
                                 y3="1.07805"
                                 z3="-0.775206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.548509"
                                 y3="-1.078079"
                                 z3="0.775328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.833464"
                                 y3="-0.189922"
                                 z3="0.151893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.833536"
                                 y3="0.189911"
                                 z3="-0.151703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.309811"
                                 y3="-0.811615"
                                 z3="-1.263482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.309827"
                                 y3="0.811588"
                                 z3="1.263618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.68758"
                                 y3="0.606314"
                                 z3="-1.76871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.830584"
                                 y3="2.142456"
                                 z3="-0.820914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.830522"
                                 y3="-2.142484"
                                 z3="0.821025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.687496"
                                 y3="-0.606343"
                                 z3="1.768835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.636616"
                                 y3="-0.322864"
                                 z3="-0.632909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.636642"
                                 y3="0.322237"
                                 z3="0.633303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C6H8O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-4,7,9H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,12,11,4,6,3,5,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2;s1s8;s2s7;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.879266 0.000000 3.238308 4.792034 0.000000 4.792127 3.238058 7.655688 0.000000 3.078563 4.366513 2.326389 6.949155 0.000000 4.366469 3.078730 6.949323 2.326387 6.985588 0.000000 1.481803 2.466007 2.406165 5.258010 2.473666 4.734180 0.000000 2.466000 1.481809 5.258073 2.406162 4.734090 2.473667 2.874660 0.000000 1.472787 2.470688 4.500012 3.631055 4.436834 2.973410 2.425369 1.541995 0.000000 2.470693 1.472784 3.630896 4.499793 2.973506 4.436969 1.542001 2.425363 2.873438 0.000000 2.396365 3.818136 1.396497 6.597703 1.247470 6.246533 1.524978 4.240503 3.729005 2.529528 0.000000 3.818144 2.396363 6.597789 1.396493 6.246458 1.247472 4.240522 1.524976 2.529541 3.728996 5.687823 0.000000 2.126938 2.750102 2.434214 5.596501 3.329653 4.610345 1.107291 3.293572 2.694970 2.192562 2.170554 4.405274 0.000000 2.750075 2.126937 5.596533 2.434273 4.610173 3.329626 3.293538 1.107293 2.192557 2.694936 4.405203 2.170554 3.985415 0.000000 2.135521 2.742703 4.575845 4.038039 5.014442 2.681766 2.706232 2.178531 1.108561 3.291994 4.089066 2.719050 2.501070 3.102313 0.000000 2.054901 3.439540 5.200522 3.764318 5.037062 3.306580 3.344783 2.202778 1.102078 3.849900 4.451021 2.876125 3.674737 2.519158 1.810663 0.000000 3.439539 2.054903 3.763995 5.200224 3.306791 5.037266 2.202778 3.344784 3.849897 1.102079 2.876110 4.451021 2.519146 3.674714 4.070289 4.880158 0.000000 2.742714 2.135514 4.037913 4.575621 2.681822 5.014517 2.178535 2.706211 3.291992 1.108562 2.719023 4.089029 3.102315 2.501015 3.984420 4.070291 1.810671 0.000000 4.023402 5.653680 0.996686 8.503982 2.418441 7.909361 3.280708 6.113552 5.372993 4.389317 1.971027 7.503178 3.421130 6.343815 5.522724 6.000285 4.462207 4.630797 0.000000 5.653773 4.023174 8.503991 0.996685 7.909205 2.418439 6.113498 3.280704 4.389466 5.372787 7.503102 1.971024 6.343794 3.421178 4.630924 4.462514 5.999997 5.522513 9.381512 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5698420 0.4326833 0.4152373</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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3916 NPrTT= 20376 LenC2= 3627 LenP2D= 12749.</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= 136 RedAO= T EigKep= 2.58D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20.</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">-683.699116912775</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.773991839570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074874926794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.852545716438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078553876868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.261248003340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.591297713097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.885741657458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.624493654117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.947767829650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062026172192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.950315463771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002547634122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.950414029142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098565370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.950421265507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007236366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.950303890339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000117375168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.950304032231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.950303993782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.950304088782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.950304096298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.950304096556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.950304096575</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">-683.950304096592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-683.950304097</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">6.817519044188e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.087002663001e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.812428277645e+02</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=44759904.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75710 IEndB=       75710 NGot=   939524096 MDV=   896049801</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049801 LenY=   896030864</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=   9316 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">1.69328205e-04 -2.81161755e-04 1.10988120e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012133278 0.014410218 0.004067529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012134499 -0.014412893 -0.004062868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013797822 -0.004972995 -0.027558730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013796471 0.004959823 0.027560972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012276820 0.018090184 0.067389033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012296925 -0.018061865 -0.067397322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006838526 -0.005798938 0.005286830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006833998 0.005809944 -0.005288796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005426064 0.013307713 -0.000885720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005423543 -0.013309470 0.000885390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015848754 -0.021035576 -0.050416800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015861886 0.021014218 0.050417988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002155835 -0.001947688 0.007701735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002155808 0.001942617 -0.007704277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005134152 -0.001865095 0.000226270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007162025 -0.003623867 -0.001560530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007163444 0.003626159 0.001562436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005133661 0.001866090 -0.000225860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003772448 0.000505489 0.002839071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003776328 -0.000504068 -0.002836352</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067397322</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018351871</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">-683.963375423108</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964428285539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001052862431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.963984430464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000443855075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964514377596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000529947132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964537991231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023613635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964491871596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046119635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964491472684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000398912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964492136549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000663865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964492121745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964492154656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964492156248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964492156277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964492156277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-683.964492156</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.810999715081e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.066945493732e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.716271526216e+02</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=44759904.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75710 IEndB=       75710 NGot=   939524096 MDV=   896049801</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049801 LenY=   896030864</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=   9316 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="136">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="136">O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="136">-18.830440 -18.830439 -18.793053 -18.793050 -18.787744 -18.787742 -10.057008 -10.057000 -9.984484 -9.984478 -9.966418 -9.966409 -1.037461 -1.036954 -0.979947 -0.957949 -0.957061 -0.943426 -0.753486 -0.693080 -0.641823 -0.614503 -0.570078 -0.529656 -0.485111 -0.485063 -0.470652 -0.459087 -0.435329 -0.430513 -0.413524 -0.401560 -0.399940 -0.390406 -0.385225 -0.358085 -0.349175 -0.346697 -0.322729 -0.295302 -0.294966 -0.283974 -0.261715 -0.252341 -0.245332 -0.217306 -0.089426 -0.075430 0.024391 0.024501 0.040509 0.059613 0.087203 0.100213 0.103133 0.116780 0.121581 0.128122 0.129360 0.142057 0.153227 0.172980 0.179073 0.197005 0.222584 0.222624 0.238403 0.264474 0.269513 0.285760 0.290725 0.294504 0.320322 0.326224 0.349650 0.352363 0.356214 0.372649 0.380649 0.427345 0.437080 0.461289 0.464802 0.466341 0.478799 0.487268 0.542635 0.573443 0.586017 0.611557 0.661441 0.688124 0.716110 0.727217 0.735650 0.750842 0.773057 0.790458 0.806037 0.808160 0.830378 0.871901 0.884178 0.901692 0.907866 0.944522 0.946254 0.986865 1.022845 1.047419 1.096150 1.098962 1.133785 1.137584 1.145700 1.220067 1.231529 1.432128 1.571838 1.589037 1.643608 1.652914 1.735817 1.752490 22.326762 22.402609 22.498706 22.539309 22.568695 22.616287 41.426012 41.427113 41.483504 41.504154 41.521607 41.537212</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="136">29.116014 29.116103 29.117660 29.117792 29.116947 29.116985 15.956267 15.957070 15.957036 15.957704 15.957281 15.958035 2.501508 2.514031 2.334186 2.848032 2.857042 2.655283 1.609217 1.855667 1.712664 1.881380 1.960467 1.546048 1.478314 1.632151 1.648979 1.429842 1.940989 2.371952 1.836727 1.655870 1.367967 1.904847 1.960212 1.960639 1.653618 2.229984 2.347828 2.416313 2.412642 2.070502 2.364266 2.398145 2.396578 2.351201 2.401896 2.448704 1.600909 1.614223 2.253494 1.766212 1.768451 1.919656 1.744176 2.359437 2.123861 1.818644 1.695799 1.792697 1.667753 1.623041 1.723707 1.663436 1.580377 1.429730 2.194402 2.051226 2.166939 1.682897 1.537129 1.855545 1.639593 1.875481 1.711873 1.904766 1.947436 1.753555 2.324174 1.968618 1.811051 2.641915 2.191079 2.330189 3.135794 2.055609 2.686454 2.781940 2.450804 2.659645 2.579835 2.260817 2.754481 2.395156 2.908936 2.708412 2.743155 2.672956 2.793742 2.738842 2.852932 2.879535 3.041922 2.865245 2.859596 2.878243 2.726173 2.929978 2.831147 2.933633 2.675966 2.647425 2.944525 2.683917 2.778305 3.037865 3.114538 3.288734 4.756569 4.502726 5.080416 5.184062 5.371696 5.257868 57.408804 57.407928 57.396155 57.402215 57.375357 57.389016 105.855323 105.855506 105.846507 105.843334 105.843172 105.841853</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.810999715081D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT458S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T16:14:46.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.253243 -0.253239 -0.409076 -0.409066 -0.182763 -0.182773 -0.072498 -0.072498 -0.338553 -0.338564 0.146345 0.146349 0.258147 0.258146 0.230874 0.238635 0.238638 0.230879 0.382130 0.382130</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="41">-18.78774 -10.05701 -10.05700 -9.98448 -9.98448 -9.96642 -9.96641 -1.03746 -1.03695 -0.97995 -0.95795 -0.95706 -0.94343 -0.75349 -0.69308 -0.64182 -0.61450 -0.57008 -0.52966 -0.48511 -0.48506 -0.47065 -0.45909 -0.43533 -0.43051 -0.41352 -0.40156 -0.39994 -0.39041 -0.38522 -0.35808 -0.34917 -0.34670 -0.32273 -0.29530 -0.29497 -0.28397 -0.26171 -0.25234 -0.24533 -0.21731</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.08943 -0.07543 0.02439 0.02450 0.04051 0.05961 0.08720 0.10021 0.10313 0.11678 0.12158 0.12812 0.12936 0.14206 0.15323 0.17298 0.17907 0.19701 0.22258 0.22262 0.23840 0.26447 0.26951 0.28576 0.29073 0.29450 0.32032 0.32622 0.34965 0.35236 0.35621 0.37265 0.38065 0.42734 0.43708 0.46129 0.46480 0.46634 0.47880 0.48727 0.54264 0.57344 0.58602 0.61156 0.66144 0.68812 0.71611 0.72722 0.73565 0.75084 0.77306 0.79046 0.80604 0.80816 0.83038 0.87190 0.88418 0.90169 0.90787 0.94452 0.94625 0.98687 1.02285 1.04742 1.09615 1.09896 1.13378 1.13758 1.14570 1.22007 1.23153 1.43213 1.57184 1.58904 1.64361 1.65291 1.73582 1.75249 22.32676 22.40261 22.49871 22.53931 22.56870 22.61629 41.42601 41.42711 41.48350 41.50415 41.52161 41.53721</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="136">-18.83044 -18.83044 -18.79305 -18.79305 -18.78774 -18.78774 -10.05701 -10.05700 -9.98448 -9.98448 -9.96642 -9.96641 -1.03746 -1.03695 -0.97995 -0.95795 -0.95706 -0.94343 -0.75349 -0.69308 -0.64182 -0.61450 -0.57008 -0.52966 -0.48511 -0.48506 -0.47065 -0.45909 -0.43533 -0.43051 -0.41352 -0.40156 -0.39994 -0.39041 -0.38522 -0.35808 -0.34917 -0.34670 -0.32273 -0.29530 -0.29497 -0.28397 -0.26171 -0.25234 -0.24533 -0.21731 -0.08943 -0.07543 0.02439 0.02450 0.04051 0.05961 0.08720 0.10021 0.10313 0.11678 0.12158 0.12812 0.12936 0.14206 0.15323 0.17298 0.17907 0.19701 0.22258 0.22262 0.23840 0.26447 0.26951 0.28576 0.29073 0.29450 0.32032 0.32622 0.34965 0.35236 0.35621 0.37265 0.38065 0.42734 0.43708 0.46129 0.46480 0.46634 0.47880 0.48727 0.54264 0.57344 0.58602 0.61156 0.66144 0.68812 0.71611 0.72722 0.73565 0.75084 0.77306 0.79046 0.80604 0.80816 0.83038 0.87190 0.88418 0.90169 0.90787 0.94452 0.94625 0.98687 1.02285 1.04742 1.09615 1.09896 1.13378 1.13758 1.14570 1.22007 1.23153 1.43213 1.57184 1.58904 1.64361 1.65291 1.73582 1.75249 22.32676 22.40261 22.49871 22.53931 22.56870 22.61629 41.42601 41.42711 41.48350 41.50415 41.52161 41.53721</array>
                        <matrix cols="136"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="136">-0.00001 0.00001 0.13761 0.56402 -0.00008 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.01056 -0.00589 -0.08035 0.01337 0.01258 -0.08966 -0.00588 0.03606 0.03053 -0.01817 0.01331 0.02445 0.01827 -0.00859 0.00581 -0.01151 -0.00647 -0.00060 -0.00860 -0.00171 0.00373 0.00163 0.01270 0.00144 0.00095 -0.00093 -0.03266 0.00202 -0.00206 -0.02487 -0.00240 0.00358 -0.00856 0.00651 -0.02131 0.01285 -0.00405 -0.00153 -0.03855 0.03283 -0.01024 -0.00985 0.02176 0.00738 -0.00778 0.00494 -0.00037 0.01177 0.00613 0.00937 -0.00095 -0.00520 -0.01077 0.00461 0.00535 -0.00133 0.01171 -0.00952 0.00702 -0.00225 0.00646 0.01154 -0.00968 -0.00118 0.00716 -0.00593 0.00758 0.00801 -0.00938 -0.00418 -0.00375 -0.00004 -0.00020 0.00347 0.01893 0.00281 0.01029 -0.01064 0.00326 0.00463 -0.01067 -0.00227 -0.00011 0.01448 0.00339 -0.00794 0.00786 -0.00412 0.01742 -0.00592 0.00443 -0.00350 -0.00979 0.00753 0.00548 0.00165 0.00867 0.00481 0.00279 0.00843 -0.01464 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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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">12  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">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="136">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="136">1.13245 0.85928 0.95162 0.92169 1.01472 1.03757 1.33932 0.25858 0.28489 0.46256 1.13245 0.85928 0.95162 0.92169 1.01472 1.03757 1.33932 0.25858 0.28489 0.46256 1.13239 0.85934 0.95784 0.88711 1.01489 1.25129 1.17337 0.22322 0.50499 0.40036 1.13239 0.85934 0.95784 0.88711 1.01490 1.25131 1.17334 0.22322 0.50500 0.40033 1.13256 0.85912 0.98107 0.84946 1.28565 1.00676 1.07650 0.41437 0.35958 0.24577 1.13256 0.85912 0.98107 0.84947 1.28564 1.00675 1.07653 0.41436 0.35960 0.24576 1.17439 0.81404 0.74672 0.56029 0.85525 0.75943 0.95764 0.04086 0.00878 0.14575 1.17439 0.81404 0.74672 0.56029 0.85526 0.75942 0.95764 0.04087 0.00878 0.14575 1.17439 0.81415 0.74718 0.60567 0.71078 0.96730 0.91808 0.05410 0.21615 0.11970 1.17439 0.81415 0.74718 0.60568 0.71078 0.96730 0.91808 0.05410 0.21615 0.11970 1.17467 0.81388 0.81168 0.25326 0.89152 0.71948 0.81502 0.12579 0.17765 0.05901 1.17467 0.81388 0.81168 0.25325 0.89153 0.71947 0.81503 0.12580 0.17767 0.05899 0.50961 0.23740 0.50961 0.23740 0.50832 0.25873 0.51274 0.24760 0.51274 0.24760 0.50832 0.25873 0.47132 0.14335 0.47132 0.14335</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.262685 -0.262682 -0.404794 -0.404784 -0.210843 -0.210850 -0.063147 -0.063148 -0.327490 -0.327491 0.158031 0.158036 0.252989 0.252986 0.232954 0.239655 0.239656 0.232954 0.385327 0.385327</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">-1.02018708e-05 -2.46457325e-04 7.95947858e-05</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">0.0000 -0.0006 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0007</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.7999 -69.1208 -76.7213</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7061 -8.9793 -2.1646</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.0808 -2.2402 -9.8406 -8.7061 -8.9793 -2.1646</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0085 0.0070 -0.0203 0.0008 -0.0138 0.0032 0.0027 0.0008 -0.0055 -0.0059</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1647.2207 -258.3057 -341.4633 20.8080 -229.0893 62.7218 21.1975 -36.2986 26.6193 -465.3594 -585.2941 -100.9676 -7.0668 2.4078 25.6175</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">-683.9644922</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.272E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.874E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.981763,-1.6655059,-7.3162571,-6.4727848,-6.6758767,-1.609306</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H8O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000102 -0.0002465 0.0000796</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="0.8725472"
                        y3="1.07707897"
                        z3="-0.38855346">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000104194 0.000504788 0.000165904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000105037 -0.000504401 -0.000165808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000355349 0.000027171 0.000372340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000355500 -0.000025654 -0.000372929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020432 0.000026084 0.000675249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000020629 -0.000024020 -0.000675274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.001004543 -0.000476340 0.000444538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.001002893 0.000478520 -0.000444338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000289032 0.000041730 0.000005496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000289333 -0.000041967 -0.000005996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026788 -0.000151414 -0.001371302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000027799 0.000145794 0.001371736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000165233 -0.000047981 0.000062222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000164860 0.000047501 -0.000062274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000077403 0.000012061 0.000035147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000087120 -0.000009001 -0.000057718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000086648 0.000009097 0.000058134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000077847 -0.000012084 -0.000035126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000107269 -0.000022352 0.000031300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000107227 0.000022468 -0.000031301</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.87261282"
                        y3="-1.0771064"
                        z3="0.38866772"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.68959349"
                        y3="-0.42707016"
                        z3="-0.92560603"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.68961291"
                        y3="0.42650586"
                        z3="0.92595579"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.24021104"
                        y3="0.07039465"
                        z3="1.30209912"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.24033863"
                        y3="-0.07003925"
                        z3="-1.30197446"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.37525705"
                        y3="-0.31239655"
                        z3="-0.27728126"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.37531365"
                        y3="0.31238041"
                        z3="0.27741309"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.54857877"
                        y3="1.0780502"
                        z3="-0.775206"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.54850863"
                        y3="-1.07807852"
                        z3="0.77532796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8334635"
                        y3="-0.18992226"
                        z3="0.15189329"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.83353643"
                        y3="0.18991129"
                        z3="-0.15170321"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.30981117"
                        y3="-0.81161499"
                        z3="-1.26348194"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.30982716"
                        y3="0.81158849"
                        z3="1.26361805"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.68758048"
                        y3="0.60631418"
                        z3="-1.76871047"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.83058372"
                        y3="2.14245622"
                        z3="-0.82091392"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.83052153"
                        y3="-2.14248352"
                        z3="0.82102477"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.68749619"
                        y3="-0.60634318"
                        z3="1.7688353"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.63661603"
                        y3="-0.3228637"
                        z3="-0.6329088"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.63664227"
                        y3="0.32223726"
                        z3="0.63330347"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.06059999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-4,7,9H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,12,11,4,6,3,5,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2;s1s8;s2s7;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243604</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H8O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.87255"
                        y3="1.07708"
                        z3="-0.38855"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.87261"
                        y3="-1.07711"
                        z3="0.38867"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.68959"
                        y3="-0.42707"
                        z3="-0.92561"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.68961"
                        y3="0.42651"
                        z3="0.92596"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.24021"
                        y3="0.0704"
                        z3="1.3021"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.24034"
                        y3="-0.07004"
                        z3="-1.30197"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.37526"
                        y3="-0.3124"
                        z3="-0.27728"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.37531"
                        y3="0.31238"
                        z3="0.27741"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.54858"
                        y3="1.07805"
                        z3="-0.77521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.54851"
                        y3="-1.07808"
                        z3="0.77533"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.83346"
                        y3="-0.18992"
                        z3="0.15189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.83354"
                        y3="0.18991"
                        z3="-0.1517"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.30981"
                        y3="-0.81162"
                        z3="-1.26348"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.30983"
                        y3="0.81159"
                        z3="1.26362"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.68758"
                        y3="0.60631"
                        z3="-1.76871"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.83058"
                        y3="2.14246"
                        z3="-0.82091"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.83052"
                        y3="-2.14248"
                        z3="0.82103"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6875"
                        y3="-0.60634"
                        z3="1.76884"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.63662"
                        y3="-0.32286"
                        z3="-0.63291"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.63664"
                        y3="0.32224"
                        z3="0.6333"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <formula concise="C6H8O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.06059999999997</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/C6H8O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-4,7,9H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,12,11,4,6,3,5,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2;s1s8;s2s7;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/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-23988.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=000243604-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">000243604</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001352 0.000385 0.007974 0.003008</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.932204e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">730.2539001851</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="0.872547"
                                 y3="1.077079"
                                 z3="-0.388553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.872613"
                                 y3="-1.077106"
                                 z3="0.388668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.689593"
                                 y3="-0.42707"
                                 z3="-0.925606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.689613"
                                 y3="0.426506"
                                 z3="0.925956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.240211"
                                 y3="0.070395"
                                 z3="1.302099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.240339"
                                 y3="-0.070039"
                                 z3="-1.301974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.375257"
                                 y3="-0.312397"
                                 z3="-0.277281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.375314"
                                 y3="0.31238"
                                 z3="0.277413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.548579"
                                 y3="1.07805"
                                 z3="-0.775206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.548509"
                                 y3="-1.078079"
                                 z3="0.775328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.833464"
                                 y3="-0.189922"
                                 z3="0.151893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.833536"
                                 y3="0.189911"
                                 z3="-0.151703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.309811"
                                 y3="-0.811615"
                                 z3="-1.263482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.309827"
                                 y3="0.811588"
                                 z3="1.263618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.68758"
                                 y3="0.606314"
                                 z3="-1.76871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.830584"
                                 y3="2.142456"
                                 z3="-0.820914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.830522"
                                 y3="-2.142484"
                                 z3="0.821025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.687496"
                                 y3="-0.606343"
                                 z3="1.768835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.636616"
                                 y3="-0.322864"
                                 z3="-0.632909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.636642"
                                 y3="0.322237"
                                 z3="0.633303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C6H8O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-4,7,9H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,12,11,4,6,3,5,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2;s1s8;s2s7;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.879265 0.000000 3.238308 4.792034 0.000000 4.792127 3.238058 7.655688 0.000000 3.078563 4.366513 2.326389 6.949155 0.000000 4.366469 3.078730 6.949322 2.326387 6.985588 0.000000 1.481804 2.466006 2.406164 5.258010 2.473666 4.734180 0.000000 2.466000 1.481809 5.258072 2.406161 4.734090 2.473666 2.874660 0.000000 1.472787 2.470688 4.500012 3.631054 4.436834 2.973410 2.425369 1.541995 0.000000 2.470693 1.472785 3.630895 4.499794 2.973506 4.436969 1.542001 2.425364 2.873439 0.000000 2.396366 3.818136 1.396496 6.597703 1.247470 6.246534 1.524978 4.240504 3.729005 2.529528 0.000000 3.818143 2.396362 6.597788 1.396493 6.246457 1.247472 4.240521 1.524976 2.529541 3.728996 5.687823 0.000000 2.126938 2.750102 2.434214 5.596501 3.329653 4.610345 1.107291 3.293572 2.694970 2.192562 2.170555 4.405273 0.000000 2.750075 2.126936 5.596532 2.434273 4.610173 3.329625 3.293537 1.107293 2.192556 2.694936 4.405203 2.170554 3.985414 0.000000 2.135521 2.742703 4.575844 4.038039 5.014441 2.681767 2.706231 2.178530 1.108560 3.291994 4.089066 2.719050 2.501070 3.102312 0.000000 2.054901 3.439540 5.200522 3.764317 5.037062 3.306580 3.344783 2.202778 1.102078 3.849900 4.451021 2.876124 3.674737 2.519158 1.810663 0.000000 3.439539 2.054904 3.763994 5.200225 3.306791 5.037267 2.202778 3.344785 3.849898 1.102079 2.876111 4.451021 2.519147 3.674714 4.070289 4.880159 0.000000 2.742713 2.135514 4.037913 4.575621 2.681822 5.014517 2.178534 2.706211 3.291991 1.108561 2.719023 4.089028 3.102315 2.501014 3.984419 4.070290 1.810671 0.000000 4.023402 5.653681 0.996686 8.503982 2.418441 7.909361 3.280708 6.113552 5.372993 4.389317 1.971026 7.503177 3.421130 6.343814 5.522724 6.000285 4.462207 4.630797 0.000000 5.653772 4.023173 8.503990 0.996685 7.909205 2.418437 6.113498 3.280703 4.389466 5.372788 7.503102 1.971024 6.343794 3.421178 4.630924 4.462513 5.999998 5.522512 9.381512 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H8O6</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="0.792325"
                                 y3="0.85984"
                                 z3="0.839943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.792327"
                                 y3="-0.859768"
                                 z3="-0.839937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.693939"
                                 y3="0.806943"
                                 z3="-0.596886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.693856"
                                 y3="-0.807316"
                                 z3="0.596516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.249603"
                                 y3="-0.994405"
                                 z3="0.806607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.249692"
                                 y3="0.994633"
                                 z3="-0.806257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.388226"
                                 y3="0.172854"
                                 z3="-0.32997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.38822"
                                 y3="-0.172792"
                                 z3="0.329992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.631955"
                                 y3="1.144432"
                                 z3="0.595947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.631949"
                                 y3="-1.144367"
                                 z3="-0.59594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.841988"
                                 y3="-0.094127"
                                 z3="0.045337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.841996"
                                 y3="0.094139"
                                 z3="-0.045285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.339747"
                                 y3="0.836254"
                                 z3="-1.215207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.339699"
                                 y3="-0.836198"
                                 z3="1.215224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.755767"
                                 y3="1.823184"
                                 z3="-0.271736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.984933"
                                 y3="1.639775"
                                 z3="1.514977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.984935"
                                 y3="-1.6397"
                                 z3="-1.514974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.755747"
                                 y3="-1.823123"
                                 z3="0.271743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.636666"
                                 y3="0.631829"
                                 z3="-0.324885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.636583"
                                 y3="-0.632269"
                                 z3="0.324478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C6H8O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-4,7,9H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,12,11,4,6,3,5,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/CRV:5.3,6.3,8.1,10.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2;s1s8;s2s7;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5698424 0.4326833 0.4152373</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= 3916 NPrTT= 20376 LenC2= 3627 LenP2D= 12749.</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= 136 RedAO= T EigKep= 2.58D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20.</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">-683.708941189311</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.775672325642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066731136332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.828917467372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053245141729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.321324004397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.507593462975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.920826438270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.599502433874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.955948319475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035121881205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964220072195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008271752720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964357777059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137704863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964369930547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012153488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964441952997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072022450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964441880638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000072359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964442054742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964442095412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964442107949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964442108526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964442108548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.964442108544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-683.964442109</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">6.811000662597e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.066945538293e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.716271297400e+02</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=44760128.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75934 IEndB=       75934 NGot=   939524096 MDV=   896049577</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049577 LenY=   896030640</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=   9316 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523756 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=44690260.</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= 9316 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 6.57D-15 1.59D-09 XBig12= 1.03D+02 4.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 6.57D-15 1.59D-09 XBig12= 7.31D+01 1.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 6.57D-15 1.59D-09 XBig12= 2.48D-01 5.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 6.57D-15 1.59D-09 XBig12= 1.46D-04 1.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.57D-15 1.59D-09 XBig12= 1.05D-08 1.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.57D-15 1.59D-09 XBig12= 1.94D-12 1.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.57D-15 1.59D-09 XBig12= 3.32D-16 2.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 294 with 63 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 83.02 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">111.374 -0.763 73.024 -2.942 -7.136 64.658</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">150.844 -2.093 142.891 0.190 -34.387 128.624</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">PT610.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T16:17:35.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.83044 -18.83044 -18.79306 -18.79306 -18.78774 -18.78774 -10.05701 -10.05700 -9.98449 -9.98448 -9.96641 -9.96640 -1.03746 -1.03695 -0.97995 -0.95795 -0.95706 -0.94343 -0.75349 -0.69308 -0.64182 -0.61450 -0.57008 -0.52966 -0.48511 -0.48506 -0.47065 -0.45908 -0.43533 -0.43051 -0.41352 -0.40156 -0.39994 -0.39041 -0.38522 -0.35809 -0.34918 -0.34670 -0.32273 -0.29530 -0.29497 -0.28398 -0.26172 -0.25234 -0.24533 -0.21731</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.08942 -0.07543 0.02439 0.02450 0.04052 0.05961 0.08720 0.10021 0.10313 0.11677 0.12158 0.12812 0.12936 0.14206 0.15322 0.17298 0.17908 0.19701 0.22257 0.22262 0.23841 0.26447 0.26951 0.28576 0.29071 0.29448 0.32032 0.32623 0.34965 0.35236 0.35620 0.37265 0.38066 0.42732 0.43707 0.46128 0.46479 0.46634 0.47881 0.48726 0.54265 0.57344 0.58603 0.61155 0.66145 0.68814 0.71612 0.72722 0.73565 0.75084 0.77306 0.79048 0.80602 0.80816 0.83038 0.87190 0.88421 0.90170 0.90787 0.94452 0.94624 0.98686 1.02284 1.04742 1.09616 1.09896 1.13379 1.13759 1.14570 1.22008 1.23154 1.43213 1.57183 1.58903 1.64359 1.65291 1.73583 1.75248 22.32676 22.40261 22.49871 22.53932 22.56869 22.61629 41.42601 41.42711 41.48350 41.50416 41.52160 41.53721</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.262719 -0.262716 -0.404798 -0.404788 -0.210842 -0.210849 -0.063259 -0.063259 -0.327310 -0.327310 0.158055 0.158061 0.253015 0.253012 0.232893 0.239630 0.239631 0.232892 0.385331 0.385331</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.262719 -0.262716 -0.019467 -0.019457 -0.210842 -0.210849 0.189756 0.189753 0.145213 0.145213 0.158055 0.158061</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">1.32465412e-05 -1.78803856e-04 -1.89047093e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.11373807e+02 -7.62783128e-01 7.30242859e+01 -2.94201363e+00 -7.13605499e+00 6.46582404e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-29.4111 -8.5344 -0.0005 0.0004 0.0008 5.0575 17.4443 19.6355 51.5546</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">9.7232 17.4444 51.5546 122.2823 155.1666 201.2045 238.4667 251.4895 287.2442 351.8583 405.4773 438.2498 501.1106 546.2308 594.1155 601.5047 620.8112 631.7047 699.6898 721.1911 800.3093 840.4818 904.8770 939.9449 974.2456 998.1972 1023.2148 1032.2722 1051.5065 1057.9553 1090.1715 1096.8453 1208.0075 1223.8493 1227.1623 1245.9520 1300.1387 1305.6659 1337.1960 1348.3734 1373.0195 1375.3078 1445.6169 1447.1473 1668.4729 1668.7133 2989.9334 2990.6850 3015.9052 3016.1821 3094.3801 3094.4395 3503.9798 3504.0014</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">5.8659 9.7295 7.1137 6.7722 6.8400 4.9606 2.6242 8.3219 5.7532 3.8617 6.5027 7.4354 3.1952 2.8114 1.7903 4.1984 1.3373 3.2840 2.7506 4.4004 2.8891 3.7446 6.5877 3.0717 4.8144 3.4309 3.0509 3.8302 2.8352 4.7045 2.5544 2.0300 1.1175 1.3072 1.3846 1.2823 1.3363 1.2604 1.3644 1.2823 1.7282 1.8080 1.0860 1.0857 9.1796 9.2264 1.0644 1.0642 1.0838 1.0834 1.1020 1.1020 1.0639 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0003 0.0017 0.0111 0.0597 0.0970 0.1183 0.0879 0.3101 0.2797 0.2817 0.6299 0.8414 0.4727 0.4942 0.3723 0.8950 0.3037 0.7721 0.7934 1.3485 1.0903 1.5585 3.1781 1.5990 2.6923 2.0142 1.8820 2.4047 1.8470 3.1024 1.7887 1.4389 0.9608 1.1535 1.2285 1.1728 1.3308 1.2660 1.4374 1.3736 1.9196 2.0148 1.3372 1.3396 15.0560 15.1373 5.6061 5.6079 5.8080 5.8069 6.2169 6.2173 7.6964 7.6966</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.0000 4.5409 1.8463 0.0263 0.0000 0.0000 19.1344 0.0000 3.4995 0.0000 31.3154 0.0000 0.0000 32.7775 104.0023 0.0001 0.0000 101.2358 218.1724 0.0000 0.0000 26.9583 0.0000 18.5225 79.1431 0.0000 492.9745 0.0001 0.0000 113.9231 0.0001 86.4598 0.0000 1.8944 0.0000 4.4916 0.0000 34.7231 24.2553 0.0000 0.0003 70.6330 19.5000 0.0000 0.0654 410.2925 43.1210 0.0015 0.0320 47.9640 0.0781 33.5773 55.3443 0.8781</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">-0.03 -0.10 0.14 0.03 0.11 -0.14 0.04 -0.14 -0.18 -0.04 0.14 0.18 -0.03 0.13 0.16 0.03 -0.13 -0.15 0.00 0.08 0.05 0.00 -0.08 -0.05 -0.03 -0.10 0.16 0.03 0.10 -0.16 0.00 0.04 0.03 0.00 -0.04 -0.03 0.01 0.20 0.14 -0.01 -0.20 -0.14 -0.03 0.02 0.25 -0.06 -0.24 0.22 0.06 0.24 -0.22 0.03 -0.02 -0.25 0.04 -0.20 -0.23 -0.04 0.20 0.22 0.00 -0.03 -0.02 0.00 -0.02 -0.02 -0.04 0.27 0.31 -0.04 0.27 0.32 0.04 -0.21 -0.27 0.04 -0.21 -0.27 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 -0.03 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.01 -0.03 -0.03 -0.05 0.29 0.34 -0.05 0.29 0.34 0.01 0.13 -0.15 0.01 0.13 -0.15 0.14 -0.12 0.18 0.14 -0.12 0.18 -0.19 -0.09 0.12 -0.19 -0.09 0.12 0.05 0.07 -0.09 0.05 0.07 -0.09 0.00 0.10 -0.16 0.00 0.10 -0.16 -0.01 -0.05 0.07 -0.01 -0.05 0.07 0.18 0.07 -0.10 0.18 0.07 -0.10 -0.02 0.05 -0.19 0.00 0.14 -0.18 0.00 0.14 -0.18 -0.02 0.05 -0.19 0.09 -0.20 0.30 0.09 -0.20 0.30 0.00 -0.13 -0.13 0.00 -0.13 -0.13 -0.05 0.13 0.09 -0.05 0.13 0.09 0.04 0.19 0.20 0.04 0.19 0.20 0.01 -0.14 -0.12 0.01 -0.14 -0.12 0.01 -0.14 -0.12 0.01 -0.14 -0.12 0.00 0.03 0.03 0.00 0.03 0.03 0.02 -0.15 -0.13 0.02 -0.15 -0.13 0.00 -0.15 -0.12 0.01 -0.14 -0.12 0.01 -0.14 -0.12 0.00 -0.15 -0.12 -0.07 0.33 0.26 -0.07 0.33 0.26 -0.02 -0.14 0.14 0.02 0.14 -0.14 -0.11 0.03 -0.06 0.11 -0.03 0.06 0.28 0.00 0.02 -0.28 0.00 -0.02 0.02 -0.15 0.17 -0.02 0.15 -0.17 0.05 0.09 -0.10 -0.05 -0.09 0.10 0.07 -0.06 0.07 -0.07 0.06 -0.07 0.00 -0.14 0.17 0.00 0.14 -0.17 0.30 0.07 -0.15 -0.03 0.17 -0.18 0.03 -0.17 0.18 -0.30 -0.07 0.15 -0.05 0.14 -0.19 0.05 -0.14 0.19 -0.13 0.12 0.06 0.13 -0.12 -0.06 0.09 -0.06 -0.04 -0.09 0.06 0.04 0.04 -0.10 -0.12 -0.04 0.10 0.12 0.02 0.14 0.13 -0.02 -0.14 -0.13 -0.14 -0.06 -0.12 0.14 0.06 0.12 0.04 0.04 0.04 -0.04 -0.04 -0.04 0.04 0.11 0.11 -0.04 -0.11 -0.11 -0.12 -0.14 -0.18 -0.30 -0.03 -0.20 0.30 0.03 0.20 0.12 0.14 0.18 0.11 -0.26 -0.21 -0.11 0.26 0.21 -0.05 -0.12 0.12 -0.05 -0.12 0.12 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.05 0.04 0.00 0.05 0.04 0.04 0.06 -0.15 0.04 0.06 -0.15 0.00 0.02 0.01 0.00 0.02 0.01 0.01 0.19 0.14 0.01 0.19 0.14 0.26 -0.12 -0.32 -0.05 0.30 -0.32 -0.05 0.30 -0.32 0.26 -0.12 -0.32 0.01 -0.03 -0.03 0.01 -0.03 -0.03 0.06 -0.04 -0.11 -0.06 0.04 0.11 0.31 -0.01 0.05 -0.31 0.01 -0.05 0.24 0.05 0.02 -0.24 -0.05 -0.02 0.15 -0.01 -0.11 -0.15 0.01 0.11 -0.01 -0.04 0.06 0.01 0.04 -0.06 0.21 0.00 -0.02 -0.21 0.00 0.02 0.22 0.01 -0.10 -0.22 -0.01 0.10 -0.09 -0.03 0.08 0.18 -0.03 0.12 -0.18 0.03 -0.12 0.09 0.03 -0.08 0.27 -0.07 0.19 -0.27 0.07 -0.19 -0.06 0.15 -0.07 -0.06 0.15 -0.06 -0.15 -0.03 -0.02 -0.15 -0.03 -0.02 0.24 -0.07 0.05 0.24 -0.07 0.05 0.01 -0.04 0.09 0.01 -0.04 0.09 -0.07 0.05 -0.12 -0.07 0.05 -0.12 0.02 -0.10 0.12 0.02 -0.10 0.12 0.21 -0.06 0.06 0.21 -0.06 0.06 -0.13 -0.17 -0.28 -0.08 0.24 -0.23 -0.08 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               <property>
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