<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005424</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="2.4878"
                        y3="1.3129"
                        z3="-0.0016"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.3955"
                        y3="-1.4765"
                        z3="-0.0019"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.3959"
                        y3="1.4754"
                        z3="-0.0018"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.4878"
                        y3="-1.3121"
                        z3="-0.0016"/>
                  <atom elementType="O" id="a5" x3="0.1049" y3="2.6605" z3="0.0032"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.1049"
                        y3="-2.6606"
                        z3="0.0033"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.2953"
                        y3="0.6185"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2410"
                        y3="-0.7189"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.2411"
                        y3="0.7186"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2953"
                        y3="-0.6174"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0582"
                        y3="1.4340"
                        z3="0.0014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.0577"
                        y3="-1.4343"
                        z3="0.0013"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.2772"
                        y3="2.2626"
                        z3="-0.0011"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.1547"
                        y3="-0.8677"
                        z3="-0.0028"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.1549"
                        y3="0.8663"
                        z3="-0.0028"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.2770"
                        y3="-2.2618"
                        z3="-0.0011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
               </bondArray>
               <formula concise="C 6 H 4 O 6"/>
               <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/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2,5,6)(3,4)(7,8,11,12)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:16OOOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9608.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=000005424.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000005424</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">7 13 8 14 9 15 10 16 11 12 8 11 12 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.3799 0.9728 1.3809 0.9732 1.3807 0.9732 1.3801 0.9728 1.2274 1.2272 1.3385 1.4817 1.4827 1.3371 1.4832 1.4829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">7 8 9 10 1 1 8 2 2 7 3 3 10 4 4 9 5 5 7 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">13 14 15 16 8 11 11 7 12 12 10 11 11 9 12 12 7 9 9 8 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">107.7092 108.0005 108.014 107.7085 122.5375 116.3945 121.068 120.9485 117.878 121.1735 120.9157 117.9238 121.1605 122.5464 116.3492 121.1043 121.2125 121.018 117.7695 121.0528 121.2234 117.7238</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">13 13 14 14 15 15 16 16 1 1 11 11 1 1 8 8 2 2 7 7 3 3 11 11 3 3 10 10 4 4 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">7 7 8 8 9 9 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">8 11 7 12 10 11 9 12 2 12 2 12 5 9 5 9 6 10 6 10 4 12 4 12 5 7 5 7 6 8 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">-179.99 -0.0062 -0.007 -179.9889 -0.0209 -179.9847 -179.9887 -0.0095 -0.0033 179.9779 -179.9865 -0.0052 -0.0772 179.855 179.907 -0.1609 0.096 -179.856 -179.8858 0.1622 0.0014 -179.9768 179.964 -0.0142 0.067 -179.8652 -179.8967 0.1711 -0.0835 179.8684 179.896 -0.1521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">80</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 3240 NPrTT= 17284 LenC2= 3030 LenP2D= 11006.</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= 128 RedAO= T EigKep= 9.24D-05 NBF= 128</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 5 out of a maximum of 80</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="42">0.00994 0.00996 0.01026 0.01688 0.01722 0.01945 0.01947 0.01956 0.01962 0.01980 0.02003 0.02268 0.02283 0.12042 0.16000 0.16000 0.16396 0.20091 0.22563 0.25000 0.25000 0.25000 0.25000 0.25013 0.25643 0.28053 0.32380 0.32729 0.33627 0.36058 0.48753 0.48960 0.49099 0.50670 0.52201 0.52735 0.52811 0.54203 0.54276 0.61280 0.82408 0.92221</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.10075527D-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">0.00189516 0.00000454 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000427 0.00000244 0.00000244</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="70">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="70">2.62424 1.89436 2.61585 1.87892 2.61585 1.87892 2.62421 1.89437 2.41216 2.41217 2.60330 2.81641 2.78987 2.60333 2.78986 2.81640 1.87646 1.91515 1.91515 1.87646 2.08667 2.03251 2.16400 2.16533 2.04608 2.07177 2.16532 2.04607 2.07179 2.08667 2.03254 2.16397 2.05372 2.18206 2.04741 2.18203 2.05372 2.04743 -3.14115 0.00023 -0.00004 3.14156 -0.00003 3.14157 -3.14116 0.00024 -0.00022 3.14136 -3.14159 -0.00001 0.00120 3.14130 -3.14061 -0.00051 -0.00111 -3.14110 3.14050 0.00050 -0.00022 3.14159 3.14136 -0.00002 -0.00111 -3.14110 3.14049 0.00051 0.00118 3.14130 -3.14062 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="70">-0.00026 0.00004 0.00009 -0.00022 0.00009 -0.00022 -0.00025 0.00003 -0.00053 -0.00053 -0.00003 0.00039 -0.00008 -0.00004 -0.00008 0.00039 0.00011 -0.00003 -0.00003 0.00011 0.00036 -0.00032 -0.00004 -0.00007 0.00008 -0.00001 -0.00007 0.00008 -0.00001 0.00036 -0.00032 -0.00004 -0.00009 0.00004 0.00005 0.00004 -0.00009 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00005 0.00002 -0.00004 0.00003 0.00004 -0.00003 0.00004 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00003 0.00004 -0.00003 -0.00005 0.00002 -0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="70">-0.00020 0.00006 -0.00011 -0.00020 -0.00012 -0.00020 -0.00020 0.00006 0.00020 0.00020 -0.00005 0.00035 -0.00070 -0.00006 -0.00070 0.00035 -0.00066 0.00007 0.00007 -0.00065 0.00027 -0.00060 0.00033 -0.00024 0.00091 -0.00067 -0.00026 0.00092 -0.00067 0.00026 -0.00059 0.00033 -0.00029 -0.00005 0.00034 -0.00006 -0.00028 0.00034 0.00014 0.00007 -0.00004 -0.00003 -0.00004 -0.00002 0.00014 0.00007 -0.00008 -0.00009 0.00000 -0.00001 0.00029 -0.00002 0.00021 -0.00009 -0.00024 0.00009 -0.00023 0.00010 -0.00007 0.00001 -0.00009 -0.00001 -0.00024 0.00009 -0.00023 0.00010 0.00029 -0.00002 0.00021 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="70">-0.00063 0.00006 0.00016 -0.00049 0.00016 -0.00048 -0.00061 0.00005 -0.00065 -0.00065 -0.00011 0.00123 -0.00032 -0.00013 -0.00031 0.00124 0.00055 -0.00032 -0.00032 0.00056 0.00151 -0.00134 -0.00017 -0.00030 0.00038 -0.00007 -0.00030 0.00038 -0.00008 0.00152 -0.00136 -0.00016 -0.00044 0.00020 0.00025 0.00022 -0.00045 0.00024 -0.00152 -0.00092 0.00021 0.00000 0.00021 -0.00001 -0.00151 -0.00092 0.00060 0.00081 -0.00005 0.00016 -0.00471 0.00245 -0.00408 0.00308 0.00478 -0.00295 0.00458 -0.00315 0.00059 -0.00005 0.00081 0.00017 0.00480 -0.00295 0.00459 -0.00316 -0.00469 0.00246 -0.00407 0.00307</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="70">-0.00083 0.00012 0.00004 -0.00068 0.00004 -0.00068 -0.00082 0.00011 -0.00045 -0.00045 -0.00016 0.00158 -0.00102 -0.00019 -0.00101 0.00159 -0.00011 -0.00025 -0.00026 -0.00010 0.00178 -0.00194 0.00016 -0.00055 0.00129 -0.00074 -0.00056 0.00131 -0.00075 0.00178 -0.00195 0.00018 -0.00074 0.00014 0.00058 0.00016 -0.00074 0.00057 -0.00138 -0.00085 0.00017 -0.00003 0.00017 -0.00003 -0.00137 -0.00085 0.00052 0.00072 -0.00005 0.00015 -0.00442 0.00244 -0.00387 0.00299 0.00454 -0.00286 0.00435 -0.00304 0.00051 -0.00004 0.00072 0.00016 0.00456 -0.00286 0.00437 -0.00305 -0.00440 0.00244 -0.00386 0.00298</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="70">2.62341 1.89448 2.61589 1.87824 2.61589 1.87824 2.62340 1.89448 2.41171 2.41172 2.60314 2.81799 2.78885 2.60314 2.78885 2.81799 1.87635 1.91490 1.91490 1.87636 2.08846 2.03058 2.16415 2.16479 2.04737 2.07103 2.16477 2.04738 2.07104 2.08845 2.03059 2.16415 2.05298 2.18220 2.04799 2.18219 2.05298 2.04800 3.14065 -0.00062 0.00013 3.14154 0.00013 3.14154 3.14066 -0.00062 0.00030 -3.14111 3.14155 0.00014 -0.00322 -3.13944 3.13870 0.00248 0.00343 3.13922 -3.13833 -0.00254 0.00030 3.14155 -3.14111 0.00014 0.00344 3.13922 -3.13833 -0.00255 -0.00322 -3.13944 3.13871 0.00248</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">0.000531 0.000155 0.005195 0.001896</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">-3.926458e-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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">7 13 8 14 9 15 10 16 11 12 8 11 12 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.3887 1.0025 1.3842 0.9943 1.3842 0.9943 1.3887 1.0025 1.2765 1.2765 1.3776 1.4904 1.4763 1.3776 1.4763 1.4904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0004</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">7 8 9 10 1 1 8 2 2 7 3 3 10 4 4 9 5 5 7 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">13 14 15 16 8 11 11 7 12 12 10 11 11 9 12 12 7 9 9 8 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">107.5134 109.7299 109.7303 107.5132 119.5576 116.4545 123.9878 124.0644 117.2318 118.7038 124.0639 117.2314 118.7047 119.5574 116.456 123.9866 117.6694 125.0226 117.308 125.0213 117.6695 117.3091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-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 =    0.0004|-DE/DX =   -0.0003|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">13 13 14 14 15 15 16 16 1 1 11 11 1 1 8 8 2 2 7 7 3 3 11 11 3 3 10 10 4 4 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">7 7 8 8 9 9 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="31">8 11 7 12 10 11 9 12 2 12 2 12 5 9 5 9 6 10 6 10 4 12 4 12 5 7 5 7 6 8 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="31">180.0251 0.0133 -0.0024 179.9983 -0.002 179.9988 180.0249 0.0137 -0.0128 -180.0135 180.0 -0.0007 0.0685 -180.0166 180.0561 -0.029 -0.0634 180.028 -180.0628 0.0286 -0.0125 179.9997 -180.0132 -0.0011 -0.0637 180.0283 -180.063 0.029 0.0677 -180.0168 180.0559</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.4878"
                                 y3="1.3129"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.3955"
                                 y3="-1.4765"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.3959"
                                 y3="1.4754"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.4878"
                                 y3="-1.3121"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="0.1049" y3="2.6605" z3="0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.1049"
                                 y3="-2.6606"
                                 z3="0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.2953"
                                 y3="0.6185"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2410"
                                 y3="-0.7189"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.2411"
                                 y3="0.7186"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2953"
                                 y3="-0.6174"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.0582"
                                 y3="1.4340"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.0577"
                                 y3="-1.4343"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.2772"
                                 y3="2.2626"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.1547"
                                 y3="-0.8677"
                                 z3="-0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.1549"
                                 y3="0.8663"
                                 z3="-0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.2770"
                                 y3="-2.2618"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2,5,6)(3,4)(7,8,11,12)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:16OOOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.790927 0.000000 4.886403 5.627720 0.000000 5.625586 4.886067 2.789015 0.000000 2.737565 4.728810 2.767397 4.743803 0.000000 4.744557 2.766608 4.728129 2.738008 5.325234 0.000000 1.379945 2.366319 3.789358 4.247242 2.363647 3.565539 0.000000 2.383846 1.380880 4.247587 3.775690 3.565260 2.362554 1.338502 0.000000 3.775962 4.247744 1.380692 2.382856 2.362775 3.565103 2.538374 2.868314 0.000000 4.247105 3.789467 2.364558 1.380096 3.564436 2.364685 2.870306 2.538330 1.337099 0.000000 2.432618 3.732826 2.454451 3.744755 1.227390 4.097848 1.481708 2.456420 1.483234 2.457683 0.000000 3.745222 2.453565 3.732766 2.433172 4.098028 1.227210 2.458577 1.482708 2.456709 1.482897 2.870641 0.000000 0.972771 3.740971 4.738940 5.956820 2.208445 5.469215 1.914992 3.156430 3.842183 4.588808 2.368659 4.372509 0.000000 2.280301 0.973151 6.024888 5.659973 4.663637 3.720151 2.380371 1.919478 4.673265 4.457034 3.858258 3.261988 3.250967 0.000000 5.660346 6.024587 0.973183 2.278256 3.720952 4.662785 4.457094 4.672986 1.919492 2.378967 3.262869 3.858163 5.608687 6.543532 0.000000 5.956660 4.738033 3.739091 0.972814 5.468318 2.208411 4.588840 3.841466 3.155293 1.915147 4.371739 2.368555 6.419574 5.607752 3.248957 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1656508 1.0309585 0.5470883</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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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>
                        <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>
                     </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="128">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="128">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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="128">1.13223 0.85953 0.94305 0.89114 1.12080 1.05190 1.30853 0.36407 0.24191 0.51771 1.13229 0.85942 0.95282 0.89300 0.98577 1.17937 1.29746 0.19176 0.37582 0.50549 1.13229 0.85942 0.95276 0.89293 0.98567 1.17952 1.29761 0.19169 0.37614 0.50559 1.13223 0.85953 0.94302 0.89120 1.12077 1.05179 1.30864 0.36425 0.24204 0.51787 1.13250 0.85914 0.97798 0.86083 1.33825 1.08067 0.96275 0.42082 0.19146 0.34213 1.13250 0.85914 0.97799 0.86073 1.33818 1.08080 0.96281 0.42046 0.19136 0.34208 1.17424 0.81397 0.76276 0.29323 0.80445 0.92588 0.87568 0.03659 0.02120 0.22619 1.17429 0.81394 0.76727 0.30356 0.83061 0.90441 0.85274 0.00460 0.03604 0.20275 1.17429 0.81394 0.76721 0.30265 0.83067 0.90479 0.85308 0.00439 0.03600 0.20240 1.17424 0.81397 0.76272 0.29348 0.80420 0.92617 0.87589 0.03699 0.02051 0.22618 1.17445 0.81383 0.78949 0.31741 0.93314 0.87513 0.73187 0.11294 0.06264 0.17645 1.17445 0.81383 0.78947 0.31760 0.93307 0.87514 0.73175 0.11472 0.06279 0.17633 0.47363 0.13284 0.48351 0.12690 0.48345 0.12693 0.47362 0.13284</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0087 -0.0021 -0.0091</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0127</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.2636 -81.6447 -66.8176</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.8781 0.0005 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6450 -12.7361 2.0910 9.8781 0.0005 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0538 0.0082 0.0189 0.0325 -0.0180 -0.0393 0.0011 0.0000 -0.0916 -0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-980.4165 -1138.4770 -60.6097 -19.3654 0.0026 111.8374 0.0028 -0.0005 -0.0006 -335.7324 -206.4882 -174.6626 -0.0022 0.0009 -2.1781</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="2.466265"
                                 y3="1.324942"
                                 z3="-0.000377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.420163"
                                 y3="-1.51334"
                                 z3="-0.000663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.420158"
                                 y3="1.513278"
                                 z3="-0.000664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.46627"
                                 y3="-1.324997"
                                 z3="-0.000381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.155498"
                                 y3="2.72945"
                                 z3="-0.001147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.155483"
                                 y3="-2.729515"
                                 z3="-0.001143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.261973"
                                 y3="0.63347"
                                 z3="-0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.269321"
                                 y3="-0.744118"
                                 z3="-0.00036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.269316"
                                 y3="0.744054"
                                 z3="-0.000359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.26198"
                                 y3="-0.633547"
                                 z3="-0.000342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.021788"
                                 y3="1.460014"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.021792"
                                 y3="-1.460071"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.25186"
                                 y3="2.304198"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.219307"
                                 y3="-0.92176"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.219305"
                                 y3="0.921703"
                                 z3="-0.000894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.251872"
                                 y3="-2.304261"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2,5,6)(3,4)(7,8,11,12)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:16OOOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.838656 0.000000 4.890051 5.708688 0.000000 5.599292 4.890061 2.838649 0.000000 2.704125 4.809364 2.848347 4.828272 0.000000 4.828269 2.848339 4.809370 2.704146 5.467816 0.000000 1.388687 2.439303 3.785783 4.211340 2.370110 3.649500 0.000000 2.390331 1.384247 4.325285 3.780484 3.647778 2.443740 1.377608 0.000000 3.780475 4.325284 1.384248 2.390329 2.443745 3.647781 2.533703 2.942675 0.000000 4.211352 3.785791 2.439310 1.388675 3.649520 2.370109 2.824123 2.533715 1.377621 0.000000 2.448206 3.820084 2.442527 3.734531 1.276459 4.193278 1.490381 2.532694 1.476329 2.455821 0.000000 3.734531 2.442536 3.820074 2.448207 4.193271 1.276464 2.455803 1.476334 2.532684 1.490372 2.920411 0.000000 1.002454 3.821247 4.738492 5.952462 2.139060 5.579746 1.941960 3.202751 3.851328 4.580111 2.384506 4.397638 0.000000 2.369544 0.994283 6.142717 5.699859 4.766368 3.828471 2.499980 1.958061 4.787763 4.490546 3.987102 3.285499 3.367902 0.000000 5.699851 6.142722 0.994282 2.369540 3.828478 4.766382 4.490538 4.787768 1.958065 2.499985 3.285493 3.987097 5.643132 6.697319 0.000000 5.952472 4.738509 3.821246 1.002460 5.579756 2.139086 4.580106 3.851343 3.202756 1.941950 4.397647 2.384515 6.443718 5.643147 3.367903 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1130671 1.0294238 0.5348064</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= 124 124 124 124 124 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 3240 NPrTT= 17284 LenC2= 3028 LenP2D= 10966.</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= 128 RedAO= T EigKep= 1.10D-04 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 124 124 124 124 124 MxSgAt= 16 MxSgA2= 16.</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">-681.319411242110</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.374265231413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054853989303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.507763941251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133498709838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.255869898105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.251894043146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.528016654284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272146756179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.548303281578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020286627294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549033569669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000730288091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549111329666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077759997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549111643362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549119549858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007906496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549119192138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000357719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549119108113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549119337582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549119361375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549119381576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549119395779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549119395939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549119395941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549119395949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.549119395942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-681.549119396</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.795116971096e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.012509278638e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.455730606940e+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=35227446.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69270 IEndB=       69270 NGot=   939524096 MDV=   905369931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369931 LenY=   905353106</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=   8256 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">3.42192274e-03 -8.21030306e-04 -3.56862494e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010932931 -0.020884819 -0.000006237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013662488 -0.018045367 0.000021273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013549146 0.018324889 0.000016498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010898965 0.020827156 -0.000009840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011978523 0.063223292 0.000094084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012020630 -0.063356015 0.000086385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016179118 0.033809700 0.000040810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008306252 -0.023115452 0.000012749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007875359 0.024449814 0.000042344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016548035 -0.035857643 0.000030731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015482619 -0.048636769 -0.000188894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014759013 0.049206582 -0.000152813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002264282 0.024255005 0.000022405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017879365 0.009182642 -0.000015903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017819025 -0.009185320 -0.000016703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002249222 -0.024197696 0.000023109</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063356015</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021360516</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">-681.563388481224</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563400924397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012443172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563308384958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000092539439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563420554511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112169553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563425850051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005295540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563425932169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563425951257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563425951341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563425951964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563425951995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563425951991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-681.563425952</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.787444646826e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.994489871213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.371335337137e+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=35227446.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69270 IEndB=       69270 NGot=   939524096 MDV=   905369931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369931 LenY=   905353106</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=   8256 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="128">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="128">O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="128">-18.833801 -18.833795 -18.828918 -18.828917 -18.801065 -18.801063 -10.033950 -10.033919 -10.009664 -10.009633 -10.007478 -10.007448 -1.032235 -1.024649 -1.011921 -1.002037 -0.980268 -0.975718 -0.800440 -0.720334 -0.673554 -0.616332 -0.597815 -0.568145 -0.523000 -0.517614 -0.493841 -0.482117 -0.448309 -0.407715 -0.407188 -0.398827 -0.394607 -0.364809 -0.357207 -0.351397 -0.344112 -0.343321 -0.340735 -0.325825 -0.259613 -0.255012 -0.243878 -0.209199 -0.171605 -0.050234 -0.040429 -0.015879 0.009212 0.050508 0.061082 0.079470 0.085567 0.108928 0.133342 0.160185 0.160872 0.198165 0.220525 0.223514 0.238207 0.261439 0.289358 0.297241 0.304517 0.305826 0.340157 0.344710 0.361531 0.363248 0.371513 0.377062 0.395499 0.414813 0.458023 0.465232 0.470695 0.474249 0.490061 0.505295 0.519647 0.521935 0.561960 0.580377 0.640686 0.654202 0.657535 0.663686 0.681715 0.723945 0.729064 0.766368 0.767568 0.773760 0.790817 0.844145 0.845237 0.867836 0.890736 0.915395 0.928848 0.980973 0.990059 1.017766 1.034414 1.037318 1.061542 1.085495 1.107062 1.204407 1.539536 1.669145 1.675155 1.718783 1.757086 1.768768 22.150692 22.475793 22.521854 22.546559 22.634564 22.698414 41.437709 41.479766 41.483428 41.500152 41.516080 41.535699</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="128">29.116755 29.117043 29.116367 29.116703 29.117070 29.117558 15.953174 15.956642 15.952750 15.956209 15.952299 15.955561 2.412381 2.492163 2.559216 2.674569 2.742181 2.811751 1.741617 2.012443 2.022597 1.849197 1.840691 1.673706 1.973290 1.957854 1.876792 1.949892 1.231079 2.391195 2.427916 1.591011 1.588621 2.364713 2.393729 2.342356 2.385897 2.091808 2.135857 2.291122 2.350848 2.471828 2.173375 2.122407 2.191429 2.197755 2.052234 1.940188 1.801768 1.883957 1.753739 2.461329 2.278768 2.340505 2.646354 2.135782 2.937223 3.119538 1.236434 1.555549 1.314141 1.475071 2.413308 1.391006 1.355323 2.751213 2.116235 2.040937 2.755692 1.376024 2.949481 1.468547 2.595029 1.930500 2.489018 2.833743 1.718903 1.876556 2.019757 1.651444 3.135812 3.395961 2.664772 2.303509 2.385972 2.626917 1.985777 2.355038 2.623290 2.904354 2.665427 2.671745 2.710956 2.790026 2.231863 2.894570 3.153183 2.502654 2.931933 2.671364 2.449936 2.905297 2.742076 2.712248 2.712270 2.917729 2.958786 2.665504 2.899553 2.924078 4.988936 5.146208 5.028394 5.046792 5.198559 5.160149 57.418798 57.401632 57.416957 57.383443 57.403730 57.384809 105.849155 105.844649 105.847089 105.843876 105.842024 105.839402</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.787444646826D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT404.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T04:09:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O O O C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.430877 -0.373202 -0.373621 -0.431339 -0.166537 -0.166049 0.065818 0.109796 0.110589 0.065645 0.012656 0.010855 0.393526 0.389590 0.389613 0.393537</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="39">-18.80106 -10.03395 -10.03392 -10.00966 -10.00963 -10.00748 -10.00745 -1.03223 -1.02465 -1.01192 -1.00204 -0.98027 -0.97572 -0.80044 -0.72033 -0.67355 -0.61633 -0.59782 -0.56814 -0.52300 -0.51761 -0.49384 -0.48212 -0.44831 -0.40772 -0.40719 -0.39883 -0.39461 -0.36481 -0.35721 -0.35140 -0.34411 -0.34332 -0.34073 -0.32582 -0.25961 -0.25501 -0.24388 -0.20920</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">-0.17161 -0.05023 -0.04043 -0.01588 0.00921 0.05051 0.06108 0.07947 0.08557 0.10893 0.13334 0.16019 0.16087 0.19816 0.22052 0.22351 0.23821 0.26144 0.28936 0.29724 0.30452 0.30583 0.34016 0.34471 0.36153 0.36325 0.37151 0.37706 0.39550 0.41481 0.45802 0.46523 0.47070 0.47425 0.49006 0.50530 0.51965 0.52193 0.56196 0.58038 0.64069 0.65420 0.65753 0.66369 0.68172 0.72395 0.72906 0.76637 0.76757 0.77376 0.79082 0.84414 0.84524 0.86784 0.89074 0.91540 0.92885 0.98097 0.99006 1.01777 1.03441 1.03732 1.06154 1.08549 1.10706 1.20441 1.53954 1.66914 1.67516 1.71878 1.75709 1.76877 22.15069 22.47579 22.52185 22.54656 22.63456 22.69841 41.43771 41.47977 41.48343 41.50015 41.51608 41.53570</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="128">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="128">-18.83380 -18.83380 -18.82892 -18.82892 -18.80107 -18.80106 -10.03395 -10.03392 -10.00966 -10.00963 -10.00748 -10.00745 -1.03223 -1.02465 -1.01192 -1.00204 -0.98027 -0.97572 -0.80044 -0.72033 -0.67355 -0.61633 -0.59782 -0.56814 -0.52300 -0.51761 -0.49384 -0.48212 -0.44831 -0.40772 -0.40719 -0.39883 -0.39461 -0.36481 -0.35721 -0.35140 -0.34411 -0.34332 -0.34073 -0.32582 -0.25961 -0.25501 -0.24388 -0.20920 -0.17161 -0.05023 -0.04043 -0.01588 0.00921 0.05051 0.06108 0.07947 0.08557 0.10893 0.13334 0.16019 0.16087 0.19816 0.22052 0.22351 0.23821 0.26144 0.28936 0.29724 0.30452 0.30583 0.34016 0.34471 0.36153 0.36325 0.37151 0.37706 0.39550 0.41481 0.45802 0.46523 0.47070 0.47425 0.49006 0.50530 0.51965 0.52193 0.56196 0.58038 0.64069 0.65420 0.65753 0.66369 0.68172 0.72395 0.72906 0.76637 0.76757 0.77376 0.79082 0.84414 0.84524 0.86784 0.89074 0.91540 0.92885 0.98097 0.99006 1.01777 1.03441 1.03732 1.06154 1.08549 1.10706 1.20441 1.53954 1.66914 1.67516 1.71878 1.75709 1.76877 22.15069 22.47579 22.52185 22.54656 22.63456 22.69841 41.43771 41.47977 41.48343 41.50015 41.51608 41.53570</array>
                        <matrix cols="128"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000606 -0.0000102 0.0014553</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="2.46626507"
                        y3="1.32494151"
                        z3="-0.00037695">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000416323 0.000071268 0.000001432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000287687 0.000104116 -0.000004127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000287082 -0.000103698 -0.000003974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000413005 -0.000081535 0.000001667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008108 -0.000529898 0.000079232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010058 0.000534302 0.000078632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000849207 -0.000410998 0.000077631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000339469 -0.000039440 0.000046233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000333644 0.000031678 0.000046907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000841571 0.000432165 0.000076485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000343376 0.000708318 -0.000179419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000348845 -0.000719241 -0.000177784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000053931 0.000043234 -0.000023493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000191922 -0.000131378 0.000002066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000191132 0.000130553 0.000001900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000055757 -0.000039447 -0.000023388</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.42016299"
                        y3="-1.51334041"
                        z3="-0.00066256"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.42015796"
                        y3="1.51327755"
                        z3="-0.00066359"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.46627004"
                        y3="-1.32499684"
                        z3="-0.00038071"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.15549757"
                        y3="2.72945034"
                        z3="-0.00114661"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.15548297"
                        y3="-2.7295147"
                        z3="-0.00114324"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.26197298"
                        y3="0.63346985"
                        z3="-0.00034481"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.26932118"
                        y3="-0.74411806"
                        z3="-0.00036038"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26931575"
                        y3="0.74405439"
                        z3="-0.00035942"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.26198012"
                        y3="-0.63354692"
                        z3="-0.00034195"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.02178793"
                        y3="1.46001421"
                        z3="-0.00001877"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.02179164"
                        y3="-1.46007125"
                        z3="-0.00002156"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.25185987"
                        y3="2.30419839"
                        z3="0.00005991"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.21930737"
                        y3="-0.92176001"
                        z3="-0.00090018"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.21930484"
                        y3="0.92170307"
                        z3="-0.00089414"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.25187164"
                        y3="-2.30426112"
                        z3="0.00005496"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.06059999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2,5,6)(3,4)(7,8,11,12)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:16OOOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005424</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H4O6)]</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="2.46626"
                        y3="1.32494"
                        z3="-0.00038"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.42016"
                        y3="-1.51334"
                        z3="-0.00066"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.42016"
                        y3="1.51328"
                        z3="-0.00066"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.46627"
                        y3="-1.3250"
                        z3="-0.00038"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.1555"
                        y3="2.72945"
                        z3="-0.00115"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.15548"
                        y3="-2.72952"
                        z3="-0.00114"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.26197"
                        y3="0.63347"
                        z3="-0.00035"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.26932"
                        y3="-0.74412"
                        z3="-0.00036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26932"
                        y3="0.74405"
                        z3="-0.00036"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.26198"
                        y3="-0.63355"
                        z3="-0.00034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.02179"
                        y3="1.46001"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.02179"
                        y3="-1.46007"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.25186"
                        y3="2.3042"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.21931"
                        y3="-0.92176"
                        z3="-0.0009"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.21931"
                        y3="0.9217"
                        z3="-0.00089"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.25187"
                        y3="-2.30426"
                        z3="0.00006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
               </bondArray>
               <formula concise="C 6 H 4 O 6"/>
               <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/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2,5,6)(3,4)(7,8,11,12)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:16OOOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9962.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=000005424-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">000005424</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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">0.000817 0.000307 0.004601 0.001807</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.921189e-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">697.0484482149</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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="2.466265"
                                 y3="1.324942"
                                 z3="-0.000377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.420163"
                                 y3="-1.51334"
                                 z3="-0.000663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.420158"
                                 y3="1.513278"
                                 z3="-0.000664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.46627"
                                 y3="-1.324997"
                                 z3="-0.000381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.155498"
                                 y3="2.72945"
                                 z3="-0.001147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.155483"
                                 y3="-2.729515"
                                 z3="-0.001143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.261973"
                                 y3="0.63347"
                                 z3="-0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.269321"
                                 y3="-0.744118"
                                 z3="-0.00036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.269316"
                                 y3="0.744054"
                                 z3="-0.000359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.26198"
                                 y3="-0.633547"
                                 z3="-0.000342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.021788"
                                 y3="1.460014"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.021792"
                                 y3="-1.460071"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.25186"
                                 y3="2.304198"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.219307"
                                 y3="-0.92176"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.219305"
                                 y3="0.921703"
                                 z3="-0.000894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.251872"
                                 y3="-2.304261"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2,5,6)(3,4)(7,8,11,12)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:16OOOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.838656 0.000000 4.890051 5.708688 0.000000 5.599293 4.890061 2.838650 0.000000 2.704124 4.809363 2.848347 4.828272 0.000000 4.828269 2.848339 4.809371 2.704146 5.467816 0.000000 1.388687 2.439303 3.785783 4.211341 2.370110 3.649500 0.000000 2.390331 1.384247 4.325285 3.780484 3.647777 2.443741 1.377608 0.000000 3.780476 4.325284 1.384248 2.390329 2.443746 3.647781 2.533703 2.942675 0.000000 4.211353 3.785791 2.439310 1.388675 3.649520 2.370109 2.824123 2.533715 1.377621 0.000000 2.448206 3.820083 2.442527 3.734531 1.276459 4.193278 1.490380 2.532694 1.476329 2.455821 0.000000 3.734531 2.442536 3.820074 2.448207 4.193271 1.276465 2.455803 1.476334 2.532683 1.490372 2.920410 0.000000 1.002453 3.821246 4.738492 5.952462 2.139059 5.579746 1.941960 3.202751 3.851328 4.580111 2.384506 4.397637 0.000000 2.369545 0.994283 6.142717 5.699858 4.766368 3.828470 2.499979 1.958061 4.787763 4.490546 3.987101 3.285499 3.367901 0.000000 5.699852 6.142722 0.994282 2.369541 3.828478 4.766382 4.490538 4.787768 1.958064 2.499985 3.285493 3.987096 5.643132 6.697319 0.000000 5.952473 4.738509 3.821246 1.002459 5.579756 2.139086 4.580106 3.851343 3.202755 1.941950 4.397647 2.384515 6.443718 5.643147 3.367903 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H4O6</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="-2.614096"
                                 y3="-1.002255"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.209223"
                                 y3="1.80738"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.20922"
                                 y3="-1.80738"
                                 z3="-0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.614102"
                                 y3="1.002247"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.499622"
                                 y3="-2.687867"
                                 z3="-0.000632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.499609"
                                 y3="2.68787"
                                 z3="-0.000628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.331989"
                                 y3="-0.468726"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.164965"
                                 y3="0.898719"
                                 z3="0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.164962"
                                 y3="-0.898717"
                                 z3="0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.331999"
                                 y3="0.468739"
                                 z3="0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.206359"
                                 y3="-1.445553"
                                 z3="0.000496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.206363"
                                 y3="1.445546"
                                 z3="0.000493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.525324"
                                 y3="-2.00077"
                                 z3="0.000575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.076799"
                                 y3="1.321674"
                                 z3="-0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.076798"
                                 y3="-1.32168"
                                 z3="-0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.525338"
                                 y3="2.000768"
                                 z3="0.00057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.06059999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2,5,6)(3,4)(7,8,11,12)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:16OOOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1130671 1.0294238 0.5348064</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= 3240 NPrTT= 17284 LenC2= 3028 LenP2D= 10966.</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= 128 RedAO= T EigKep= 1.10D-04 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 124 124 124 124 124 MxSgAt= 16 MxSgA2= 16.</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">-681.332033841520</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.376548805093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044514963573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.497477441301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120928636208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.949507108288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.547970333013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.501348191506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.551841083219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.551486244875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050138053369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.561694785378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010208540502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563271422709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001576637331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563342235567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070812858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563343757087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001521521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563344017156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563399505335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055488179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563398617171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000888163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563399651229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001034058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563399622079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563399687173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563399692068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563399692270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563399692315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.563399692321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-681.563399692</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.787444353414e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.994489779210e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.371334959611e+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=35227654.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69478 IEndB=       69478 NGot=   939524096 MDV=   905369723</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369723 LenY=   905352898</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=   8256 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 939523804 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=35163202.</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= 8256 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 7.25D-15 1.96D-09 XBig12= 1.39D+03 3.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 7.25D-15 1.96D-09 XBig12= 3.74D+02 3.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 7.25D-15 1.96D-09 XBig12= 2.25D+00 2.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 7.25D-15 1.96D-09 XBig12= 3.25D-03 1.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 7.25D-15 1.96D-09 XBig12= 1.39D-06 1.83D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 7.25D-15 1.96D-09 XBig12= 1.20D-10 1.69D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.25D-15 1.96D-09 XBig12= 5.93D-14 3.26D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 7.25D-15 1.96D-09 XBig12= 2.42D-16 2.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 255 with 51 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 93.44 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">106.083 9.364 140.585 0.000 0.000 33.643</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">198.235 75.115 622.625 0.000 0.000 48.118</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">PT456.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T04:11:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.83380 -18.83380 -18.82892 -18.82892 -18.80107 -18.80107 -10.03395 -10.03392 -10.00966 -10.00963 -10.00748 -10.00745 -1.03224 -1.02465 -1.01192 -1.00204 -0.98027 -0.97572 -0.80044 -0.72033 -0.67356 -0.61633 -0.59781 -0.56814 -0.52300 -0.51761 -0.49384 -0.48212 -0.44831 -0.40772 -0.40719 -0.39883 -0.39461 -0.36481 -0.35721 -0.35140 -0.34411 -0.34332 -0.34073 -0.32582 -0.25961 -0.25501 -0.24388 -0.20920</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">-0.17161 -0.05024 -0.04043 -0.01587 0.00922 0.05051 0.06108 0.07947 0.08557 0.10893 0.13334 0.16019 0.16087 0.19817 0.22050 0.22353 0.23822 0.26144 0.28937 0.29725 0.30454 0.30583 0.34017 0.34476 0.36153 0.36327 0.37153 0.37705 0.39552 0.41482 0.45803 0.46524 0.47074 0.47425 0.49007 0.50530 0.51965 0.52193 0.56195 0.58039 0.64069 0.65419 0.65752 0.66369 0.68172 0.72393 0.72906 0.76636 0.76756 0.77376 0.79084 0.84413 0.84524 0.86783 0.89074 0.91539 0.92884 0.98097 0.99003 1.01776 1.03438 1.03732 1.06154 1.08545 1.10705 1.20434 1.53954 1.66917 1.67517 1.71881 1.75713 1.76880 22.15069 22.47579 22.52185 22.54655 22.63456 22.69841 41.43771 41.47976 41.48342 41.50015 41.51608 41.53570</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O O O C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">-0.434990 -0.367578 -0.367579 -0.434980 -0.208153 -0.208159 0.091332 0.059814 0.059836 0.091319 0.069707 0.069730 0.396152 0.393698 0.393698 0.396153</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">-0.038838 0.026120 0.026118 -0.038826 -0.208153 -0.208159 0.091332 0.059814 0.059836 0.091319 0.069707 0.069730</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">6.14920170e-05 4.79589251e-07 1.45653961e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.06082995e+02 9.36375979e+00 1.40585164e+02 -1.93064135e-06 3.00549916e-05 3.36433854e+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">-10.9369 -3.3997 0.0009 0.0010 0.0012 3.6869 99.7117 118.1714 147.5707</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="42">99.7117 118.1714 147.5678 198.1384 237.2784 262.1352 276.3713 295.7537 326.8954 363.3366 398.7179 429.0009 453.8967 474.8159 490.1101 538.2201 564.0941 604.5432 608.0638 618.8056 716.4390 767.5752 806.0542 941.4806 961.0662 1068.8375 1126.9156 1188.7763 1240.8434 1265.1164 1283.7992 1314.4842 1383.8904 1403.5452 1535.0419 1546.4132 1623.6213 1689.2166 3384.4387 3387.5090 3525.3993 3525.5133</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">10.6803 10.0046 11.7078 7.4663 5.1135 5.3162 8.3059 5.4759 9.1427 13.5377 10.8863 11.2579 1.6918 1.1058 2.5865 11.1521 3.1274 1.0769 12.5170 1.5589 7.3539 5.2124 9.5286 4.9884 4.7821 5.4140 2.1284 1.5478 2.2077 2.3454 2.4520 3.5549 3.0047 3.6813 11.4568 8.6495 7.5406 8.7156 1.0635 1.0637 1.0656 1.0655</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0626 0.0823 0.1502 0.1727 0.1696 0.2152 0.3738 0.2822 0.5756 1.0530 1.0197 1.2207 0.2054 0.1469 0.3661 1.9034 0.5863 0.2319 2.7268 0.3517 2.2240 1.8094 3.6476 2.6051 2.6024 3.6441 1.5925 1.2887 2.0028 2.2118 2.3810 3.6190 3.3904 4.2727 15.9058 12.1869 11.7118 14.6527 7.1770 7.1919 7.8031 7.8024</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">2.5248 0.2022 0.0001 0.4443 0.0001 15.2241 0.0001 48.0782 0.0000 18.4667 0.0000 0.0001 0.0001 369.3587 0.0000 0.0004 87.1996 0.0003 3.4043 156.2782 48.7460 0.0000 0.0001 430.4677 41.6195 0.0000 0.0000 475.9097 0.0001 444.0593 0.0001 297.3957 0.0000 80.4070 405.4457 0.0006 292.6421 0.0000 0.0280 171.5268 0.1551 168.4978</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2016">0.00 0.00 0.08 0.00 0.00 0.33 0.00 0.00 0.33 0.00 0.00 0.08 0.00 0.00 -0.43 0.00 0.00 -0.43 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 0.40 0.00 0.00 0.40 0.00 0.00 -0.10 0.00 0.00 0.41 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 0.41 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.36 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.36 0.00 0.00 0.31 0.00 0.00 -0.32 0.00 0.00 0.32 0.00 0.00 -0.31 0.00 0.00 -0.37 0.00 0.00 0.37 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.00 -0.30 0.00 0.00 0.30 0.00 0.00 -0.21 0.00 0.00 0.18 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.18 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 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      </module>
   </module>
</module>
