<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239292</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-0.6602"
                        y3="-1.25629"
                        z3="0.49062"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.66022"
                        y3="1.25626"
                        z3="0.49073"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5899"
                        y3="0.02304"
                        z3="0.44276"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.58992"
                        y3="-0.02308"
                        z3="0.44276"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.45432"
                        y3="0.9299"
                        z3="-1.61223"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.45429"
                        y3="-0.92984"
                        z3="-1.61227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.59678"
                        y3="-0.48304"
                        z3="-0.71545"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.5968"
                        y3="0.48312"
                        z3="-0.71541"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.94219"
                        y3="0.2663"
                        z3="-0.76471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.94221"
                        y3="-0.26622"
                        z3="-0.76473"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.73023"
                        y3="-0.73667"
                        z3="1.32211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.73027"
                        y3="0.73659"
                        z3="1.32217"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.50924"
                        y3="-1.23744"
                        z3="-1.53692"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.50928"
                        y3="1.23759"
                        z3="-1.53681"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.31915"
                        y3="-0.05146"
                        z3="2.0778"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.29419"
                        y3="-1.6052"
                        z3="1.69222"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.31919"
                        y3="0.05133"
                        z3="2.07782"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.29424"
                        y3="1.60509"
                        z3="1.69232"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C6H6O6"/>
               <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/C6H6O6/c7-5-3(9-1-11-5)4-6(8)12-2-10-4/h3-4H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.1,8.1/rA:18OOOOO1O1CCC3C3CCHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1s3;s2s4;s7;s8;s11;s11;s12;s12;/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-6546.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=000239292.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">000239292</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">7 11 8 12 9 11 10 12 9 10 8 9 13 10 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4341 1.4513 1.4341 1.4513 1.3916 1.4455 1.3916 1.4455 1.192 1.192 1.5356 1.5408 1.1187 1.5408 1.1187 1.0998 1.0997 1.0998 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 1 1 1 3 3 15 2 2 2 4 4 17</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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">11 12 11 12 8 9 13 9 13 13 7 10 14 10 14 14 5 7 7 6 8 8 3 15 16 15 16 16 4 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">108.747 108.7471 110.0534 110.0534 111.9377 104.507 104.916 111.8835 111.3134 111.8879 111.9375 104.5073 104.9162 111.883 111.3139 111.8877 120.9466 107.0773 131.9604 120.9468 107.0774 131.9602 106.1479 109.9463 106.7472 108.2305 108.351 116.9037 106.1484 109.9457 106.7475 108.2304 108.3508 116.9037</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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">11 11 11 7 7 7 12 12 12 8 8 8 11 11 9 9 9 12 12 10 10 10 1 1 1 9 9 9 13 13 13 1 1 8 8 13 13 2 2 7 7 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 7 7 11 11 11 8 8 8 12 12 12 9 9 11 11 11 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">8 9 13 3 15 16 7 10 14 4 17 18 5 7 1 15 16 6 8 2 17 18 2 10 14 2 10 14 2 10 14 3 5 3 5 3 5 4 6 4 6 4 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">105.0253 -16.2575 -134.1246 19.3709 -97.4723 134.8013 105.0268 -16.2555 -134.1225 19.3682 -97.4749 134.7987 -176.668 4.6098 -14.6369 103.3511 -128.9736 -176.6635 4.6086 -14.6345 103.353 -128.9718 -49.8955 67.0277 -166.9614 67.0278 -176.049 -50.038 -166.9609 -50.0377 75.9732 7.2146 -171.3116 -114.1041 67.3697 120.1995 -58.3267 7.2141 -171.3186 -114.1042 67.363 120.1992 -58.3335</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">106</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3570 NPrTT= 18798 LenC2= 3377 LenP2D= 12259.</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= 132 RedAO= T EigKep= 3.46D-03 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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 7 out of a maximum of 106</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="48">0.00329 0.00562 0.00716 0.00815 0.00836 0.01260 0.03073 0.04695 0.04849 0.05619 0.05658 0.07465 0.07531 0.08090 0.08127 0.09561 0.09968 0.11344 0.11527 0.11828 0.12102 0.15805 0.16651 0.18371 0.20261 0.21078 0.23634 0.25000 0.27218 0.27821 0.28415 0.29909 0.31390 0.31691 0.33704 0.33708 0.33714 0.33801 0.35216 0.36418 0.36506 0.36971 0.37508 0.39495 0.45724 0.46112 0.97167 1.08928</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.76174727D-06.</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">0.00288309 0.00000578 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000535 0.00000193 0.00000193</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="96">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="96">2.77311 2.78942 2.77311 2.78943 2.66862 2.78499 2.66862 2.78499 2.33288 2.33288 2.92676 2.91393 2.08831 2.91393 2.08831 2.08783 2.07795 2.08783 2.07795 1.86812 1.86812 1.90140 1.90140 1.95236 1.84144 1.90120 1.94281 1.90299 1.92215 1.95236 1.84144 1.90120 1.94282 1.90299 1.92215 2.16418 1.88063 2.23836 2.16418 1.88063 2.23836 1.86703 1.93891 1.89411 1.88628 1.90077 1.97348 1.86703 1.93891 1.89411 1.88628 1.90077 1.97348 1.83304 -0.28201 -2.34522 0.35148 -1.70343 2.39976 1.83305 -0.28200 -2.34521 0.35146 -1.70345 2.39974 -3.03984 0.10592 -0.28419 1.80490 -2.32809 -3.03980 0.10590 -0.28416 1.80493 -2.32806 -0.90194 1.15338 -3.00582 1.15337 -3.07450 -0.95051 -3.00582 -0.95051 1.17348 0.11101 -3.02619 -2.01024 1.13575 2.16013 -0.97707 0.11102 -3.02624 -2.01023 1.13570 2.16014 -0.97712</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="96">0.00022 -0.00022 0.00022 -0.00022 -0.00017 0.00029 -0.00017 0.00029 0.00004 0.00004 0.00001 0.00031 -0.00005 0.00031 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00010 0.00007 -0.00001 -0.00010 -0.00007 0.00001 0.00010 0.00007 -0.00001 -0.00010 -0.00007 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00007 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00007 0.00001 -0.00006 0.00000 -0.00005 0.00003 -0.00006 -0.00006 0.00000 -0.00005 0.00003 -0.00006 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00003 0.00003 -0.00005 0.00001 0.00000 0.00006 -0.00003 0.00003 -0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="96">0.00041 -0.00059 0.00041 -0.00059 -0.00110 0.00092 -0.00110 0.00093 0.00020 0.00020 -0.00033 -0.00037 0.00002 -0.00037 0.00002 -0.00003 -0.00016 -0.00003 -0.00016 -0.00040 -0.00040 -0.00042 -0.00042 0.00007 -0.00011 -0.00089 0.00080 -0.00040 0.00053 0.00007 -0.00011 -0.00089 0.00080 -0.00040 0.00053 0.00016 0.00035 -0.00051 0.00016 0.00035 -0.00051 -0.00018 0.00056 0.00029 -0.00069 -0.00060 0.00056 -0.00018 0.00056 0.00029 -0.00069 -0.00060 0.00056 -0.00002 -0.00096 -0.00107 0.00195 0.00259 0.00130 -0.00002 -0.00097 -0.00108 0.00196 0.00259 0.00130 0.00194 0.00169 -0.00236 -0.00217 -0.00229 0.00196 0.00168 -0.00235 -0.00217 -0.00229 0.00162 0.00205 0.00297 0.00205 0.00248 0.00340 0.00297 0.00340 0.00431 -0.00048 -0.00076 -0.00095 -0.00122 -0.00133 -0.00161 -0.00047 -0.00078 -0.00094 -0.00124 -0.00132 -0.00163</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="96">0.00082 -0.00078 0.00082 -0.00078 -0.00033 0.00100 -0.00033 0.00100 0.00011 0.00011 -0.00005 0.00084 -0.00007 0.00084 -0.00007 -0.00006 -0.00001 -0.00006 -0.00001 -0.00015 -0.00015 -0.00018 -0.00019 0.00032 -0.00051 -0.00021 0.00028 0.00031 -0.00023 0.00032 -0.00051 -0.00022 0.00027 0.00031 -0.00022 0.00033 -0.00004 -0.00029 0.00033 -0.00004 -0.00029 -0.00028 0.00037 0.00026 -0.00047 -0.00009 0.00016 -0.00028 0.00038 0.00026 -0.00047 -0.00009 0.00016 -0.00239 -0.00258 -0.00194 0.00307 0.00359 0.00295 -0.00232 -0.00251 -0.00187 0.00307 0.00359 0.00295 -0.00128 0.00069 -0.00238 -0.00234 -0.00249 -0.00157 0.00083 -0.00247 -0.00242 -0.00257 -0.00294 -0.00319 -0.00308 -0.00319 -0.00345 -0.00333 -0.00309 -0.00334 -0.00323 0.00110 0.00318 0.00088 0.00296 0.00045 0.00253 0.00097 0.00349 0.00075 0.00327 0.00032 0.00284</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="96">0.00123 -0.00138 0.00123 -0.00138 -0.00143 0.00192 -0.00143 0.00192 0.00031 0.00031 -0.00038 0.00047 -0.00005 0.00048 -0.00005 -0.00009 -0.00017 -0.00009 -0.00017 -0.00055 -0.00055 -0.00061 -0.00061 0.00039 -0.00063 -0.00111 0.00108 -0.00008 0.00030 0.00039 -0.00063 -0.00111 0.00108 -0.00009 0.00031 0.00049 0.00031 -0.00081 0.00049 0.00031 -0.00081 -0.00046 0.00093 0.00055 -0.00116 -0.00068 0.00071 -0.00047 0.00094 0.00055 -0.00116 -0.00068 0.00072 -0.00241 -0.00354 -0.00301 0.00502 0.00618 0.00425 -0.00234 -0.00347 -0.00295 0.00502 0.00619 0.00425 0.00066 0.00237 -0.00474 -0.00451 -0.00478 0.00039 0.00250 -0.00482 -0.00459 -0.00486 -0.00131 -0.00114 -0.00011 -0.00114 -0.00097 0.00006 -0.00012 0.00005 0.00108 0.00061 0.00242 -0.00007 0.00174 -0.00089 0.00092 0.00049 0.00271 -0.00019 0.00203 -0.00101 0.00121</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="96">2.77433 2.78805 2.77433 2.78805 2.66719 2.78692 2.66719 2.78692 2.33319 2.33319 2.92639 2.91441 2.08826 2.91441 2.08827 2.08774 2.07778 2.08774 2.07778 1.86757 1.86757 1.90079 1.90079 1.95275 1.84081 1.90009 1.94390 1.90290 1.92245 1.95275 1.84082 1.90009 1.94389 1.90290 1.92246 2.16467 1.88094 2.23756 2.16467 1.88094 2.23756 1.86656 1.93985 1.89466 1.88512 1.90008 1.97419 1.86656 1.93985 1.89465 1.88512 1.90008 1.97419 1.83064 -0.28555 -2.34823 0.35650 -1.69724 2.40401 1.83071 -0.28548 -2.34816 0.35648 -1.69726 2.40399 -3.03918 0.10829 -0.28893 1.80039 -2.33287 -3.03941 0.10840 -0.28898 1.80033 -2.33292 -0.90325 1.15224 -3.00593 1.15223 -3.07547 -0.95045 -3.00594 -0.95045 1.17457 0.11162 -3.02377 -2.01031 1.13748 2.15924 -0.97615 0.11151 -3.02352 -2.01042 1.13773 2.15914 -0.97590</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">0.000308 0.000089 0.009565 0.002884</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.215077e-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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">7 11 8 12 9 11 10 12 9 10 8 9 13 10 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4675 1.4761 1.4675 1.4761 1.4122 1.4738 1.4122 1.4738 1.2345 1.2345 1.5488 1.542 1.1051 1.542 1.1051 1.1048 1.0996 1.1048 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-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 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 1 1 1 3 3 15 2 2 2 4 4 17</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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">11 12 11 12 8 9 13 9 13 13 7 10 14 10 14 14 5 7 7 6 8 8 3 15 16 15 16 16 4 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">107.0355 107.0356 108.942 108.9422 111.8621 105.5069 108.9308 111.3151 109.0331 110.131 111.8621 105.5069 108.9309 111.3152 109.033 110.1308 123.9985 107.7522 128.2488 123.9985 107.7522 128.2488 106.9728 111.0914 108.5243 108.0759 108.906 113.072 106.9729 111.0913 108.5244 108.076 108.906 113.0719</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">11 11 11 7 7 7 12 12 12 8 8 8 11 11 9 9 9 12 12 10 10 10 1 1 1 9 9 9 13 13 13 1 1 8 8 13 13 2 2 7 7 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 7 7 11 11 11 8 8 8 12 12 12 9 9 11 11 11 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">8 9 13 3 15 16 7 10 14 4 17 18 5 7 1 15 16 6 8 2 17 18 2 10 14 2 10 14 2 10 14 3 5 3 5 3 5 4 6 4 6 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">105.0256 -16.158 -134.3711 20.1382 -97.5992 137.4963 105.0262 -16.1576 -134.3706 20.137 -97.6004 137.4952 -174.1697 6.0687 -16.2827 103.4131 -133.3896 -174.1678 6.0674 -16.2811 103.4146 -133.3881 -51.6771 66.0836 -172.2209 66.0835 -176.1558 -54.4602 -172.2208 -54.4601 67.2355 6.3605 -173.3878 -115.1783 65.0734 123.7664 -55.9818 6.3611 -173.3906 -115.1778 65.0705 123.7671</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-0.660199"
                                 y3="-1.256286"
                                 z3="0.490618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.660215"
                                 y3="1.256257"
                                 z3="0.490732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.5899"
                                 y3="0.023042"
                                 z3="0.442763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.589918"
                                 y3="-0.023077"
                                 z3="0.442761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.454323"
                                 y3="0.929904"
                                 z3="-1.612228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.454286"
                                 y3="-0.929841"
                                 z3="-1.612269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.59678"
                                 y3="-0.483039"
                                 z3="-0.715449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.596801"
                                 y3="0.483122"
                                 z3="-0.715405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.94219"
                                 y3="0.266295"
                                 z3="-0.764705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.942205"
                                 y3="-0.266219"
                                 z3="-0.764725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.730233"
                                 y3="-0.736672"
                                 z3="1.322112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.73027"
                                 y3="0.736591"
                                 z3="1.322167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.509244"
                                 y3="-1.237439"
                                 z3="-1.536922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.509278"
                                 y3="1.237593"
                                 z3="-1.53681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.319147"
                                 y3="-0.051456"
                                 z3="2.077798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.294191"
                                 y3="-1.605202"
                                 z3="1.692224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.319192"
                                 y3="0.051333"
                                 z3="2.07782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.294242"
                                 y3="1.605093"
                                 z3="1.692319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C6H6O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6O6/c7-5-3(9-1-11-5)4-6(8)12-2-10-4/h3-4H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.1,8.1/rA:18OOOOO1O1CCC3C3CCHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1s3;s2s4;s7;s8;s11;s11;s12;s12;/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">1.7520189 0.7082523 0.6402890</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.07958 -0.06395 -0.00232 0.01872 0.03498 0.06516 0.07039 0.07576 0.08140 0.09208 0.11005 0.11558 0.13138 0.14439 0.15805 0.16613 0.18132 0.21450 0.21625 0.23723 0.23790 0.25053 0.25199 0.25986 0.27143 0.29322 0.30276 0.30612 0.31059 0.33035 0.35102 0.36314 0.38000 0.41309 0.43285 0.44685 0.45302 0.49610 0.51134 0.56862 0.59581 0.62982 0.64272 0.64676 0.67757 0.71383 0.76264 0.77589 0.77949 0.79070 0.79254 0.79597 0.82286 0.83080 0.87669 0.89432 0.91042 0.92387 0.96959 0.97357 1.01619 1.03380 1.04874 1.07470 1.08886 1.09733 1.12841 1.22359 1.33405 1.60483 1.63413 1.67839 1.69080 1.71652 1.75870 22.30447 22.40602 22.41154 22.45600 22.49548 22.56609 41.45826 41.46870 41.48641 41.50070 41.51734 41.52518</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="132">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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">8   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">9   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">10  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">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>
                     </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="132">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="132">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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">1.13234 0.85937 0.94509 0.89884 1.18516 1.22131 1.02935 0.37789 0.39951 0.20632 1.13234 0.85937 0.94509 0.89884 1.18515 1.22133 1.02934 0.37788 0.39952 0.20631 1.13239 0.85924 0.95869 0.87275 1.18213 1.21530 1.03310 0.37063 0.38654 0.18179 1.13239 0.85924 0.95869 0.87275 1.18214 1.21531 1.03308 0.37063 0.38656 0.18177 1.13248 0.85915 0.98125 0.82529 1.20826 1.04041 1.15488 0.35749 0.28870 0.29515 1.13248 0.85915 0.98125 0.82529 1.20826 1.04041 1.15488 0.35749 0.28870 0.29514 1.17438 0.81401 0.74917 0.58117 0.89454 0.87804 0.81074 0.06373 0.13898 0.09694 1.17438 0.81401 0.74917 0.58117 0.89454 0.87806 0.81072 0.06373 0.13900 0.09692 1.17455 0.81392 0.80555 0.22542 0.86865 0.80700 0.80916 0.13466 0.11707 0.05591 1.17455 0.81392 0.80555 0.22542 0.86864 0.80700 0.80917 0.13466 0.11707 0.05591 1.17455 0.81412 0.78205 0.56503 0.76266 0.92048 0.84119 0.09808 0.16726 0.04989 1.17455 0.81412 0.78205 0.56503 0.76267 0.92049 0.84119 0.09808 0.16726 0.04988 0.50098 0.20353 0.50098 0.20353 0.51661 0.24882 0.51446 0.23591 0.51661 0.24882 0.51446 0.23591</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0002 0.0000 3.4995</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4995</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.0132 -71.1072 -64.6174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.8465 0.0003 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.7673 2.1387 8.6286 12.8465 0.0003 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0007 -0.0011 44.4644 -0.0004 -0.0006 36.7921 -0.0001 -0.0010 10.0913 -5.3927</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1626.9993 -311.5553 -502.3845 90.7424 -0.0022 16.9756 0.0004 0.0003 0.0028 -285.7303 -344.2593 -128.6117 0.0017 -0.0030 42.7887</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="-0.641569"
                                 y3="-1.298211"
                                 z3="0.50497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.64159"
                                 y3="1.298182"
                                 z3="0.505069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.624067"
                                 y3="0.000451"
                                 z3="0.441054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.624085"
                                 y3="-0.000482"
                                 z3="0.441052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.392205"
                                 y3="0.964985"
                                 z3="-1.676443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.392204"
                                 y3="-0.964877"
                                 z3="-1.676506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.59751"
                                 y3="-0.492559"
                                 z3="-0.720769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.597529"
                                 y3="0.492626"
                                 z3="-0.720732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.943255"
                                 y3="0.258691"
                                 z3="-0.768919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.943276"
                                 y3="-0.258617"
                                 z3="-0.768946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.734722"
                                 y3="-0.759226"
                                 z3="1.337665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.734752"
                                 y3="0.759143"
                                 z3="1.337719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.507671"
                                 y3="-1.16805"
                                 z3="-1.590747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.507689"
                                 y3="1.168184"
                                 z3="-1.590658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.345605"
                                 y3="-0.06463"
                                 z3="2.103683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.29605"
                                 y3="-1.602304"
                                 z3="1.765756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.34564"
                                 y3="0.064501"
                                 z3="2.103697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.296087"
                                 y3="1.602192"
                                 z3="1.765856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C6H6O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6O6/c7-5-3(9-1-11-5)4-6(8)12-2-10-4/h3-4H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.1,8.1/rA:18OOOOO1O1CCC3C3CCHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1s3;s2s4;s7;s8;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.896162 0.000000 2.370845 3.514643 0.000000 3.514639 2.370847 5.248152 0.000000 3.597964 3.751523 2.338350 5.529835 0.000000 3.751496 3.597966 5.529818 2.338350 5.158966 0.000000 1.467465 2.498960 2.387431 3.459862 2.501735 3.174099 0.000000 2.498962 1.467464 3.459865 2.387431 3.174116 2.501734 1.548777 0.000000 2.396064 3.063497 1.412172 4.731998 1.234506 4.595328 1.541988 2.551986 0.000000 3.063502 2.396064 4.732002 1.412172 4.595340 1.234506 2.551988 1.541987 3.920808 0.000000 1.476100 3.251615 1.473756 4.514289 3.534125 5.114590 2.366752 3.353138 2.348902 4.268031 0.000000 3.251627 1.476100 4.514302 1.473755 5.114617 3.534124 3.353144 2.366754 4.268034 2.348904 3.787175 0.000000 2.104020 3.434465 3.157965 3.911435 2.847569 2.908248 1.105088 2.176290 2.184466 2.740360 3.201311 4.161543 0.000000 3.434466 2.104021 3.911439 3.157967 2.908270 2.847580 2.176290 1.105088 2.740358 2.184464 4.161538 3.201311 2.547341 0.000000 2.138521 2.891671 2.098341 4.304288 4.055222 5.391798 2.953015 3.473273 2.951875 4.371083 1.104834 3.279314 3.945691 4.313083 0.000000 2.102228 4.316466 2.105055 5.341199 4.295225 5.851085 3.209265 4.352489 3.164229 5.118798 1.099605 4.691163 3.827922 5.177072 1.839017 0.000000 2.891697 2.138520 4.304307 2.098341 5.391829 4.055225 3.473292 2.953026 4.371095 2.951889 3.279323 1.104834 4.313104 3.945699 2.694341 4.019247 0.000000 4.316480 2.102229 5.341216 2.105054 5.851114 4.295223 4.352493 3.209261 5.118800 3.164223 4.691169 1.099605 5.177073 3.827914 4.019246 5.599689 1.839016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6628715 0.7062104 0.6362365</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= 130 130 130 131 131 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3570 NPrTT= 18798 LenC2= 3375 LenP2D= 12235.</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= 132 RedAO= T EigKep= 3.74D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18.</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">-682.507700188283</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.310347818903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.197352369380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.672772204061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.362424385158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.713495398080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040723194019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.732501250086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019005852007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.734289715400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001788465314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.734370538845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080823445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.734383467388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012928543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.734308275065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000075192322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.734308472267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.734308552230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.734308619480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.734308632078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.734308633439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.734308633488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.734308633500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-682.734308634</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.807090732559e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.114846157551e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.952662357565e+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=39779725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72442 IEndB=       72442 NGot=   939524096 MDV=   900920624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920624 LenY=   900902759</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=   8778 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">6.02677652e-05 1.76775803e-05 1.37680582e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014071136 -0.015829718 0.011599711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014070071 0.015829228 0.011601035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013726367 0.001390219 0.012653711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013726960 -0.001388721 0.012652848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021133848 0.039542511 -0.057363342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021133220 -0.039538472 -0.057366811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000896529 -0.008580389 -0.019503677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000898594 0.008582288 -0.019502871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020856222 -0.030365214 0.033867232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020859038 0.030357399 0.033871358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001707230 -0.004424227 0.005776685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001707159 0.004423384 0.005778297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000677991 0.012523275 -0.000742925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000676643 -0.012521991 -0.000745363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002580692 -0.001025366 0.006670581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000426944 0.002948277 0.007041197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002581658 0.001025060 0.006670588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000426770 -0.002947543 0.007041746</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057366811</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018775051</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748125465163</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748206044589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080579427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748196795320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009249269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748207707264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010911944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748207914428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748207996851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748208001115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748208001248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748208001274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748208001270</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">-682.748208001</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.799624976019e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.095507487441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.861282005368e+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=39779725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72442 IEndB=       72442 NGot=   939524096 MDV=   900920624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920624 LenY=   900902759</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-18.845260 -18.845259 -18.824953 -18.824952 -18.799669 -18.799668 -10.067435 -10.067413 -10.039382 -10.039378 -10.015714 -10.015642 -1.067282 -1.060859 -1.002802 -1.000142 -0.965228 -0.955829 -0.768368 -0.707992 -0.658298 -0.621709 -0.577617 -0.564391 -0.517434 -0.499487 -0.497747 -0.480843 -0.454289 -0.442570 -0.426748 -0.420389 -0.414277 -0.395346 -0.394997 -0.382916 -0.368050 -0.340544 -0.336439 -0.297551 -0.295957 -0.276395 -0.266329 -0.261275 -0.250700 -0.092027 -0.074004 -0.013024 0.003425 0.021040 0.053334 0.058959 0.060865 0.076636 0.094688 0.107375 0.107990 0.131239 0.133659 0.150804 0.154776 0.164662 0.206060 0.207246 0.226523 0.227410 0.240450 0.243116 0.253089 0.255521 0.288483 0.294830 0.300346 0.305800 0.325575 0.348905 0.360634 0.382229 0.400117 0.426419 0.449915 0.451881 0.467222 0.474262 0.533158 0.592424 0.628468 0.635503 0.640363 0.679656 0.702245 0.760891 0.766668 0.779981 0.784056 0.791187 0.803842 0.821220 0.831441 0.868194 0.880695 0.904297 0.929343 0.965744 0.967704 1.016091 1.029740 1.052857 1.053576 1.082513 1.084115 1.123990 1.226626 1.329175 1.602666 1.608717 1.659408 1.673161 1.714201 1.740529 22.293045 22.399109 22.406507 22.443981 22.492467 22.560809 41.451457 41.456908 41.470888 41.486884 41.510021 41.521888</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">29.115175 29.115330 29.117196 29.117369 29.116643 29.116924 15.954838 15.957267 15.959745 15.960187 15.958091 15.955964 2.301648 2.384055 2.655089 2.667743 2.794834 2.883824 1.765753 1.806773 1.814633 1.853789 1.889545 2.155271 1.217893 1.447934 1.614882 1.377419 1.764923 1.189620 2.220575 2.480143 1.769262 2.107707 1.854121 2.000699 2.203702 2.510521 2.498274 2.461816 2.413808 2.243757 2.493778 2.372419 2.320308 2.328315 2.367894 2.229830 2.097394 2.231055 2.688167 2.324426 2.542528 1.407501 1.368510 2.157682 1.484635 1.833972 1.997827 1.745209 2.278483 1.792185 2.029207 2.107453 1.582078 1.468588 1.950909 2.237537 1.738098 2.398956 1.966938 1.944756 2.206299 1.730585 1.606836 1.764872 1.762996 1.646084 1.775711 1.622180 2.433394 1.606473 2.898320 2.595702 2.814771 2.513839 2.569000 2.356129 2.617286 2.597421 2.618988 2.686342 2.662198 2.670107 2.686652 2.701028 2.608580 2.760820 2.661268 2.792611 2.737776 2.734562 3.008019 2.945592 2.819984 3.043560 2.913037 2.630876 3.089622 2.702980 3.083222 2.858896 2.839814 2.994297 5.005018 5.171148 5.153095 5.373171 5.297381 5.308314 57.409289 57.390210 57.394464 57.400098 57.398165 57.384112 105.851419 105.850312 105.846146 105.842214 105.842499 105.839738</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.799624976019D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT585.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Feb  5 03:54:26 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O O C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.255169 -0.255171 -0.192573 -0.192571 -0.143059 -0.143060 -0.201698 -0.201693 0.188111 0.188111 -0.175306 -0.175306 0.295491 0.295489 0.234572 0.249631 0.234572 0.249631</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="40">-18.79967 -10.06744 -10.06741 -10.03938 -10.03938 -10.01571 -10.01564 -1.06728 -1.06086 -1.00280 -1.00014 -0.96523 -0.95583 -0.76837 -0.70799 -0.65830 -0.62171 -0.57762 -0.56439 -0.51743 -0.49949 -0.49775 -0.48084 -0.45429 -0.44257 -0.42675 -0.42039 -0.41428 -0.39535 -0.39500 -0.38292 -0.36805 -0.34054 -0.33644 -0.29755 -0.29596 -0.27639 -0.26633 -0.26127 -0.25070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.09203 -0.07400 -0.01302 0.00342 0.02104 0.05333 0.05896 0.06086 0.07664 0.09469 0.10737 0.10799 0.13124 0.13366 0.15080 0.15478 0.16466 0.20606 0.20725 0.22652 0.22741 0.24045 0.24312 0.25309 0.25552 0.28848 0.29483 0.30035 0.30580 0.32557 0.34890 0.36063 0.38223 0.40012 0.42642 0.44991 0.45188 0.46722 0.47426 0.53316 0.59242 0.62847 0.63550 0.64036 0.67966 0.70224 0.76089 0.76667 0.77998 0.78406 0.79119 0.80384 0.82122 0.83144 0.86819 0.88070 0.90430 0.92934 0.96574 0.96770 1.01609 1.02974 1.05286 1.05358 1.08251 1.08411 1.12399 1.22663 1.32917 1.60267 1.60872 1.65941 1.67316 1.71420 1.74053 22.29305 22.39911 22.40651 22.44398 22.49247 22.56081 41.45146 41.45691 41.47089 41.48688 41.51002 41.52189</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="132">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-18.84526 -18.84526 -18.82495 -18.82495 -18.79967 -18.79967 -10.06744 -10.06741 -10.03938 -10.03938 -10.01571 -10.01564 -1.06728 -1.06086 -1.00280 -1.00014 -0.96523 -0.95583 -0.76837 -0.70799 -0.65830 -0.62171 -0.57762 -0.56439 -0.51743 -0.49949 -0.49775 -0.48084 -0.45429 -0.44257 -0.42675 -0.42039 -0.41428 -0.39535 -0.39500 -0.38292 -0.36805 -0.34054 -0.33644 -0.29755 -0.29596 -0.27639 -0.26633 -0.26127 -0.25070 -0.09203 -0.07400 -0.01302 0.00342 0.02104 0.05333 0.05896 0.06086 0.07664 0.09469 0.10737 0.10799 0.13124 0.13366 0.15080 0.15478 0.16466 0.20606 0.20725 0.22652 0.22741 0.24045 0.24312 0.25309 0.25552 0.28848 0.29483 0.30035 0.30580 0.32557 0.34890 0.36063 0.38223 0.40012 0.42642 0.44991 0.45188 0.46722 0.47426 0.53316 0.59242 0.62847 0.63550 0.64036 0.67966 0.70224 0.76089 0.76667 0.77998 0.78406 0.79119 0.80384 0.82122 0.83144 0.86819 0.88070 0.90430 0.92934 0.96574 0.96770 1.01609 1.02974 1.05286 1.05358 1.08251 1.08411 1.12399 1.22663 1.32917 1.60267 1.60872 1.65941 1.67316 1.71420 1.74053 22.29305 22.39911 22.40651 22.44398 22.49247 22.56081 41.45146 41.45691 41.47089 41.48688 41.51002 41.52189</array>
                        <matrix cols="132"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="132">-0.00003 -0.00004 0.36732 0.44959 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04207 -0.03558 0.04965 0.04709 0.05478 -0.06739 0.02484 0.00084 0.03103 0.03309 -0.00455 0.01243 0.00715 -0.00515 -0.01477 0.00352 -0.00615 0.00908 0.02063 0.01693 0.00741 -0.01017 -0.00453 -0.01451 0.02024 -0.02162 -0.01887 -0.00308 -0.00160 0.00556 0.00705 0.00686 -0.00009 -0.00156 -0.00724 -0.04154 0.03185 0.01996 0.02732 -0.00962 0.01108 0.00696 0.00462 -0.00767 -0.00209 0.00198 0.00110 -0.00189 -0.01454 0.00990 0.00331 -0.00207 0.01144 -0.00757 -0.00009 -0.00236 -0.00382 -0.01115 -0.00345 0.00938 0.00369 0.01100 -0.00312 -0.00972 -0.00743 -0.00576 0.00071 0.00655 -0.00420 -0.00714 0.01255 -0.00021 0.01389 -0.01573 -0.01244 -0.00238 0.00444 -0.00274 -0.00260 0.00922 -0.00652 -0.00076 0.01647 0.00044 -0.00928 0.00640 0.00133 -0.00021 0.01036 -0.00985 0.01736 -0.00385 -0.00983 0.00396 -0.01487 0.00720 -0.00030 0.01002 0.00716 0.00958 0.01140 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                           <scalar dataType="xsd:string" dictRef="x:label">1   O  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">2   O  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">3   O  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">4   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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">8   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>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  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">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>
                        </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="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="132">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="132">1.13243 0.85930 0.95020 0.91677 1.17304 1.21035 1.01793 0.38084 0.40295 0.22411 1.13243 0.85930 0.95020 0.91677 1.17304 1.21037 1.01792 0.38083 0.40296 0.22410 1.13246 0.85919 0.96216 0.88463 1.16848 1.20968 1.02315 0.37040 0.39300 0.19704 1.13246 0.85919 0.96216 0.88463 1.16849 1.20970 1.02313 0.37041 0.39302 0.19702 1.13257 0.85908 0.98420 0.84986 1.21907 1.03306 1.11459 0.38576 0.30267 0.29756 1.13257 0.85908 0.98420 0.84986 1.21907 1.03306 1.11459 0.38576 0.30268 0.29755 1.17442 0.81400 0.74986 0.58508 0.88784 0.86261 0.81733 0.06369 0.12553 0.10895 1.17442 0.81400 0.74986 0.58508 0.88784 0.86263 0.81731 0.06369 0.12555 0.10893 1.17463 0.81394 0.80556 0.24491 0.84961 0.79495 0.79722 0.13548 0.11713 0.05416 1.17463 0.81394 0.80556 0.24491 0.84961 0.79495 0.79722 0.13548 0.11714 0.05416 1.17460 0.81411 0.78076 0.58165 0.75240 0.91648 0.83324 0.09552 0.16213 0.05554 1.17460 0.81411 0.78076 0.58165 0.75240 0.91648 0.83323 0.09552 0.16214 0.05554 0.50533 0.19313 0.50533 0.19313 0.51392 0.24915 0.51387 0.23469 0.51392 0.24915 0.51387 0.23470</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O O C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.267916 -0.267917 -0.200203 -0.200203 -0.178437 -0.178438 -0.189310 -0.189306 0.212396 0.212395 -0.166436 -0.166435 0.301538 0.301536 0.236931 0.251437 0.236931 0.251437</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">2.32293711e-05 -2.60267296e-05 1.52110133e+00</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">0.0001 -0.0001 3.8663</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8663</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.5778 -72.1077 -64.2307</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.8424 0.0004 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.2724 1.1977 9.0747 12.8424 0.0004 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0014 -0.0020 48.9778 -0.0003 -0.0011 38.5761 -0.0007 -0.0012 11.9056 -5.2374</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1619.9261 -328.0839 -521.4381 84.2040 0.0024 14.4816 0.0021 0.0042 0.0038 -288.8860 -344.5698 -134.4829 0.0020 -0.0028 45.8139</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">-682.748208</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.661E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.971E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.6372951,0.8904842,6.7468109,9.5480021,0.0003101,-0.0002545</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H6O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000232 -0.000026 1.5211013</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="-0.64156905"
                        y3="-1.29821106"
                        z3="0.5049699">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000251927 -0.000180474 0.000274901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000251982 0.000180700 0.000274852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000184687 0.000155236 -0.000284997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000185336 -0.000154099 -0.000285644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000029113 -0.000038870 -0.000070408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000030293 0.000040855 -0.000071560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000309057 0.000066216 -0.000244810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000307759 -0.000064988 -0.000245666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000290306 0.000214807 0.000287687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000287395 -0.000219890 0.000290411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000517895 -0.000262398 0.000020816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000517864 0.000262637 0.000020872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006595 0.000002913 0.000067395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006243 -0.000002677 0.000067551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000078285 0.000058521 -0.000040121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022803 0.000046312 -0.000010528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000078490 -0.000058638 -0.000040257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000022649 -0.000046166 -0.000010494</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.64158975"
                        y3="1.29818219"
                        z3="0.50506945"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.62406689"
                        y3="0.00045125"
                        z3="0.44105423"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.62408531"
                        y3="-0.0004816"
                        z3="0.44105191"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.39220461"
                        y3="0.96498496"
                        z3="-1.676443"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.39220353"
                        y3="-0.96487735"
                        z3="-1.6765059"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.59750966"
                        y3="-0.49255932"
                        z3="-0.72076926"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.59752942"
                        y3="0.49262633"
                        z3="-0.72073235"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.94325534"
                        y3="0.25869082"
                        z3="-0.76891949"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.94327632"
                        y3="-0.25861657"
                        z3="-0.7689456"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.73472179"
                        y3="-0.75922593"
                        z3="1.3376655"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.73475197"
                        y3="0.75914251"
                        z3="1.3377185"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.50767126"
                        y3="-1.16804995"
                        z3="-1.59074702"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.50768921"
                        y3="1.16818355"
                        z3="-1.59065844"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.34560478"
                        y3="-0.06462973"
                        z3="2.10368255"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.29604959"
                        y3="-1.60230408"
                        z3="1.76575621"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.34564016"
                        y3="0.0645011"
                        z3="2.10369735"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.29608729"
                        y3="1.60219189"
                        z3="1.76585646"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.06059999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H6O6/c7-5-3(9-1-11-5)4-6(8)12-2-10-4/h3-4H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.1,8.1/rA:18OOOOO1O1CCC3C3CCHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1s3;s2s4;s7;s8;s11;s11;s12;s12;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239292</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H6O6)]</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="-0.64157"
                        y3="-1.29821"
                        z3="0.50497"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.64159"
                        y3="1.29818"
                        z3="0.50507"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.62407"
                        y3="0.00045"
                        z3="0.44105"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.62409"
                        y3="-0.00048"
                        z3="0.44105"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.39221"
                        y3="0.96499"
                        z3="-1.67644"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.3922"
                        y3="-0.96488"
                        z3="-1.67651"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.59751"
                        y3="-0.49256"
                        z3="-0.72077"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.59753"
                        y3="0.49263"
                        z3="-0.72073"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.94326"
                        y3="0.25869"
                        z3="-0.76892"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.94328"
                        y3="-0.25862"
                        z3="-0.76895"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.73472"
                        y3="-0.75923"
                        z3="1.33767"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.73475"
                        y3="0.75914"
                        z3="1.33772"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.50767"
                        y3="-1.16805"
                        z3="-1.59075"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.50769"
                        y3="1.16818"
                        z3="-1.59066"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.34561"
                        y3="-0.06463"
                        z3="2.10368"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.29605"
                        y3="-1.6023"
                        z3="1.76576"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.34564"
                        y3="0.0645"
                        z3="2.1037"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.29609"
                        y3="1.60219"
                        z3="1.76586"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C6H6O6"/>
               <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/C6H6O6/c7-5-3(9-1-11-5)4-6(8)12-2-10-4/h3-4H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.1,8.1/rA:18OOOOO1O1CCC3C3CCHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1s3;s2s4;s7;s8;s11;s11;s12;s12;/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-20202.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=000239292-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">000239292</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000518 0.000197 0.025492 0.009274</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 YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.824177e-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">746.6686024016</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="-0.641569"
                                 y3="-1.298211"
                                 z3="0.50497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.64159"
                                 y3="1.298182"
                                 z3="0.505069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.624067"
                                 y3="0.000451"
                                 z3="0.441054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.624085"
                                 y3="-0.000482"
                                 z3="0.441052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.392205"
                                 y3="0.964985"
                                 z3="-1.676443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.392204"
                                 y3="-0.964877"
                                 z3="-1.676506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.59751"
                                 y3="-0.492559"
                                 z3="-0.720769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.597529"
                                 y3="0.492626"
                                 z3="-0.720732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.943255"
                                 y3="0.258691"
                                 z3="-0.768919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.943276"
                                 y3="-0.258617"
                                 z3="-0.768946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.734722"
                                 y3="-0.759226"
                                 z3="1.337665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.734752"
                                 y3="0.759143"
                                 z3="1.337719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.507671"
                                 y3="-1.16805"
                                 z3="-1.590747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.507689"
                                 y3="1.168184"
                                 z3="-1.590658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.345605"
                                 y3="-0.06463"
                                 z3="2.103683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.29605"
                                 y3="-1.602304"
                                 z3="1.765756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.34564"
                                 y3="0.064501"
                                 z3="2.103697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.296087"
                                 y3="1.602192"
                                 z3="1.765856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C6H6O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6O6/c7-5-3(9-1-11-5)4-6(8)12-2-10-4/h3-4H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.1,8.1/rA:18OOOOO1O1CCC3C3CCHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1s3;s2s4;s7;s8;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.896162 0.000000 2.370845 3.514644 0.000000 3.514638 2.370846 5.248152 0.000000 3.597964 3.751523 2.338350 5.529835 0.000000 3.751497 3.597965 5.529819 2.338350 5.158967 0.000000 1.467465 2.498960 2.387431 3.459862 2.501735 3.174099 0.000000 2.498961 1.467464 3.459865 2.387431 3.174117 2.501735 1.548776 0.000000 2.396064 3.063496 1.412171 4.731997 1.234507 4.595328 1.541987 2.551986 0.000000 3.063501 2.396064 4.732002 1.412172 4.595340 1.234506 2.551988 1.541988 3.920807 0.000000 1.476099 3.251615 1.473755 4.514289 3.534124 5.114591 2.366752 3.353137 2.348901 4.268031 0.000000 3.251627 1.476100 4.514302 1.473755 5.114618 3.534125 3.353144 2.366755 4.268034 2.348905 3.787175 0.000000 2.104020 3.434464 3.157965 3.911434 2.847569 2.908248 1.105089 2.176290 2.184466 2.740359 3.201310 4.161544 0.000000 3.434466 2.104020 3.911438 3.157967 2.908270 2.847581 2.176290 1.105089 2.740357 2.184464 4.161537 3.201311 2.547341 0.000000 2.138521 2.891672 2.098341 4.304288 4.055223 5.391798 2.953015 3.473273 2.951875 4.371083 1.104834 3.279314 3.945692 4.313083 0.000000 2.102228 4.316466 2.105054 5.341199 4.295224 5.851086 3.209265 4.352488 3.164229 5.118798 1.099605 4.691163 3.827922 5.177072 1.839016 0.000000 2.891697 2.138520 4.304307 2.098340 5.391829 4.055225 3.473292 2.953026 4.371094 2.951890 3.279323 1.104834 4.313103 3.945699 2.694341 4.019247 0.000000 4.316479 2.102229 5.341216 2.105054 5.851114 4.295223 4.352492 3.209261 5.118799 3.164223 4.691169 1.099604 5.177073 3.827913 4.019247 5.599689 1.839016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H6O6</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="-0.633177"
                                 y3="0.604486"
                                 z3="1.302317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.633182"
                                 y3="0.604503"
                                 z3="-1.302311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.624023"
                                 y3="0.540534"
                                 z3="0.016491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.624025"
                                 y3="0.540522"
                                 z3="-0.01648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.398401"
                                 y3="-1.576993"
                                 z3="-0.949455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.398375"
                                 y3="-1.577006"
                                 z3="0.949459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.594326"
                                 y3="-0.621278"
                                 z3="0.496435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.594324"
                                 y3="-0.621273"
                                 z3="-0.49645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.944896"
                                 y3="-0.669448"
                                 z3="-0.246104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.944896"
                                 y3="-0.669467"
                                 z3="0.246085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.729788"
                                 y3="1.437167"
                                 z3="0.770379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.729805"
                                 y3="1.437167"
                                 z3="-0.770371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.500126"
                                 y3="-1.491235"
                                 z3="1.171358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.50012"
                                 y3="-1.49122"
                                 z3="-1.171386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.345165"
                                 y3="2.203162"
                                 z3="0.073261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.285657"
                                 y3="1.865285"
                                 z3="1.617053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.34519"
                                 y3="2.203167"
                                 z3="-0.073254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.285683"
                                 y3="1.865277"
                                 z3="-1.617042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C6H6O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6O6/c7-5-3(9-1-11-5)4-6(8)12-2-10-4/h3-4H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.1,8.1/rA:18OOOOO1O1CCC3C3CCHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1s3;s2s4;s7;s8;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6628717 0.7062104 0.6362365</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= 3570 NPrTT= 18798 LenC2= 3375 LenP2D= 12235.</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= 132 RedAO= T EigKep= 3.74D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18.</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">-682.517318778520</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.235176900651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.282141877869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.545645112171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.310468211521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.737995888276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192350776105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.745542733683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007546845407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748012780096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002470046413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748203242667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190462571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748270529260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067286593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748275191029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004661769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748204919309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070271721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748205235636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748205087057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000148579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748205279274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748205290817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748205291083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748205291117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.748205291106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-682.748205291</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">6.799625142708e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.095507553760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.861282317960e+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=39779941.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72658 IEndB=       72658 NGot=   939524096 MDV=   900920408</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920408 LenY=   900902543</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=   8778 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523780 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=39712815.</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= 8778 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 1.34D+02 4.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 9.82D+01 2.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 5.67D-01 1.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 7.71D-04 2.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 1.89D-07 3.93D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 2.22D-11 5.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 7.82D-15 1.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 272 with 57 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 76.37 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">79.706 0.000 88.049 2.910 0.000 61.340</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">121.317 0.001 178.107 15.175 0.000 112.184</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">PT569.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Feb  5 03:57:16 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.84526 -18.84526 -18.82495 -18.82495 -18.79967 -18.79967 -10.06744 -10.06741 -10.03938 -10.03938 -10.01571 -10.01564 -1.06728 -1.06086 -1.00280 -1.00014 -0.96523 -0.95583 -0.76837 -0.70799 -0.65830 -0.62171 -0.57762 -0.56439 -0.51743 -0.49949 -0.49775 -0.48084 -0.45429 -0.44257 -0.42675 -0.42039 -0.41428 -0.39535 -0.39500 -0.38292 -0.36805 -0.34054 -0.33644 -0.29755 -0.29596 -0.27639 -0.26633 -0.26127 -0.25070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.09203 -0.07400 -0.01302 0.00343 0.02104 0.05333 0.05896 0.06086 0.07664 0.09469 0.10737 0.10799 0.13124 0.13366 0.15080 0.15478 0.16466 0.20606 0.20725 0.22653 0.22741 0.24045 0.24312 0.25310 0.25552 0.28848 0.29483 0.30035 0.30580 0.32558 0.34890 0.36063 0.38223 0.40012 0.42642 0.44991 0.45188 0.46722 0.47426 0.53316 0.59242 0.62847 0.63550 0.64036 0.67966 0.70224 0.76089 0.76667 0.77998 0.78406 0.79119 0.80384 0.82122 0.83144 0.86819 0.88070 0.90430 0.92934 0.96574 0.96770 1.01609 1.02974 1.05286 1.05358 1.08251 1.08411 1.12399 1.22663 1.32917 1.60267 1.60872 1.65941 1.67316 1.71420 1.74053 22.29305 22.39911 22.40651 22.44398 22.49247 22.56081 41.45146 41.45691 41.47089 41.48689 41.51002 41.52189</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O O C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.267914 -0.267916 -0.200206 -0.200206 -0.178439 -0.178439 -0.189319 -0.189316 0.212404 0.212404 -0.166429 -0.166427 0.301539 0.301538 0.236926 0.251437 0.236926 0.251438</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">-0.267914 -0.267916 -0.200206 -0.200206 -0.178439 -0.178439 0.112220 0.112222 0.212404 0.212404 0.321935 0.321936</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">2.64044895e-05 1.52110569e+00 -2.09362264e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.97064017e+01 1.94374728e-04 8.80491372e+01 2.90964782e+00 8.54514064e-05 6.13398939e+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">-10.5302 -10.3368 -0.0002 0.0004 0.0009 6.8865 49.8454 80.2307 102.3340</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="48">49.7457 80.1571 102.0293 113.7880 163.9985 164.8937 189.4050 235.3150 427.6960 469.0740 508.5465 567.0136 628.0965 642.2707 679.1328 684.8038 746.9820 801.4240 804.2860 854.1814 886.5859 902.8677 957.3062 967.8933 1004.6347 1062.7922 1067.5029 1076.2893 1107.2296 1118.8052 1142.1594 1144.0263 1207.6853 1244.5544 1270.7532 1310.7192 1365.8495 1365.9233 1478.4150 1479.2164 1725.1957 1728.6471 3020.4625 3021.7530 3039.8171 3046.3370 3124.7813 3124.8615</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">7.1172 5.6839 5.7025 9.1663 3.0881 3.0629 12.0413 8.4221 8.7979 6.6793 10.2773 11.0475 8.8278 11.5875 8.5968 8.5071 6.7792 5.6669 5.8126 6.5259 5.1322 5.9345 7.1412 6.5813 5.9947 1.9852 1.6686 4.4733 3.4858 3.7345 1.0629 1.0666 1.2379 1.1841 1.6471 1.2159 1.2255 1.2349 1.0878 1.0849 12.6275 12.6987 1.0598 1.0589 1.0852 1.0859 1.1108 1.1108</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0104 0.0215 0.0350 0.0699 0.0489 0.0491 0.2545 0.2748 0.9482 0.8659 1.5660 2.0927 2.0519 2.8163 2.3361 2.3505 2.2287 2.1445 2.2154 2.8054 2.3768 2.8502 3.8559 3.6326 3.5648 1.3211 1.1203 3.0531 2.5178 2.7542 0.8170 0.8225 1.0637 1.0806 1.5671 1.2308 1.3470 1.3575 1.4009 1.3986 22.1434 22.3575 5.6965 5.6964 5.9081 5.9373 6.3903 6.3905</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">3.0849 0.0375 23.1361 6.0337 14.9821 0.0188 0.0013 2.8828 6.2486 3.6452 36.3331 5.6040 5.3080 0.1444 5.4322 0.2492 18.2277 5.4437 21.8030 148.3730 37.9437 0.2132 61.8017 46.3634 11.9856 33.0436 23.2722 54.8218 152.4748 307.4278 0.8044 3.2407 0.9841 0.8336 3.6756 1.1719 1.3797 6.8686 0.9399 0.3807 217.6013 326.6548 114.4841 1.4734 2.3100 5.6567 39.7288 0.7440</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">-0.07 0.18 -0.09 0.07 0.18 0.09 -0.09 -0.09 -0.04 0.09 -0.09 0.04 0.03 -0.19 0.21 -0.03 -0.19 -0.21 0.01 0.11 0.02 -0.01 0.11 -0.02 -0.01 -0.07 0.08 0.01 -0.07 -0.08 -0.11 0.06 -0.19 0.11 0.06 0.19 0.10 0.18 0.10 -0.10 0.18 -0.10 -0.16 -0.03 -0.32 -0.11 0.16 -0.24 0.16 -0.03 0.32 0.11 0.16 0.24 0.06 -0.06 -0.01 -0.06 -0.06 0.01 0.15 0.12 -0.15 -0.15 0.12 0.15 -0.12 -0.04 0.12 0.12 -0.04 -0.12 0.00 -0.08 0.01 0.00 -0.08 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.22 0.05 -0.16 -0.22 0.05 0.16 -0.03 -0.07 0.01 0.03 -0.07 -0.01 0.37 -0.05 -0.19 0.22 0.20 -0.23 -0.37 -0.05 0.19 -0.22 0.20 0.23 -0.08 -0.21 0.14 -0.08 0.21 0.14 0.09 0.03 -0.11 0.09 -0.03 -0.11 -0.13 -0.09 0.09 -0.13 0.09 0.09 -0.01 -0.10 -0.02 -0.01 0.10 -0.02 -0.03 -0.06 -0.01 -0.03 0.06 -0.01 0.16 -0.04 -0.09 0.16 0.04 -0.09 0.05 -0.17 -0.12 0.05 0.17 -0.12 0.38 -0.20 -0.13 0.14 0.14 -0.20 0.38 0.20 -0.13 0.14 -0.14 -0.20 -0.19 0.04 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               </property>
               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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               </property>
               <property>
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                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.06059999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H6O6/c7-5-3(9-1-11-5)4-6(8)12-2-10-4/h3-4H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.1,8.1/rA:18OOOOO1O1CCC3C3CCHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1s3;s2s4;s7;s8;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
