<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014514</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="0.5254"
                        y3="0.7572"
                        z3="-0.0002"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.6893"
                        y3="-0.7620"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.3868"
                        y3="-0.2500"
                        z3="-0.0005"/>
                  <atom elementType="C" id="a4" x3="1.7514" y3="0.1712" z3="0.0002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2433"
                        y3="-1.4727"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.6320"
                        y3="-1.1992"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7659"
                        y3="0.1008"
                        z3="0.0002"/>
                  <atom elementType="C" id="a8" x3="2.9063" y3="1.0802" z3="0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2164"
                        y3="1.5745"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.2332"
                        y3="-2.4428"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.4425"
                        y3="-1.9141"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.8481"
                        y3="0.5228"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.8918"
                        y3="1.7204"
                        z3="-0.8872"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.8912"
                        y3="1.7209"
                        z3="0.8874"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.8375"
                        y3="2.0698"
                        z3="-0.8979"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8357"
                        y3="2.0708"
                        z3="0.8961"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.3088"
                        y3="1.6267"
                        z3="0.0009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
               </bondArray>
               <formula concise="C 7 H 8 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</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/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3C3CCHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s7;s5;s6;s8;s8;s8;s9;s9;s9;/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-27643.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=000014514.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">000014514</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">3 4 7 5 7 6 8 6 10 11 9 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.3589 1.3588 1.2638 1.3755 1.423 1.3756 1.4697 1.4154 1.0808 1.0807 1.541 1.0944 1.0944 1.0944 1.093 1.093 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">3 1 1 5 1 1 6 3 3 6 4 4 5 2 2 3 4 4 4 12 12 13 7 7 7 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">4 5 7 7 6 8 8 6 10 10 5 11 11 3 9 9 12 13 14 13 14 14 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">106.6197 110.5699 117.8949 131.5352 110.5673 116.2476 133.1851 106.122 126.5767 127.3013 106.1211 126.4344 127.4445 122.6715 116.0589 121.2696 111.1754 110.5688 110.567 108.0421 108.0403 108.3423 109.4034 109.4027 109.7338 110.3035 108.9927 108.991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">4 4 3 3 1 1 7 7 1 1 5 5 1 1 8 8 1 1 1 6 6 6 3 3 10 10 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">3 3 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">5 7 6 8 6 10 6 10 2 9 2 9 5 11 5 11 12 13 14 12 13 14 4 11 4 11 15 16 17 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">-0.0046 179.9476 -0.0018 179.9879 0.009 179.988 -179.9346 0.0444 -179.9673 0.0637 -0.0271 -179.996 0.0073 -179.9982 -179.9801 0.0144 179.9903 -60.0015 59.9856 -0.0229 119.9853 -120.0276 -0.0097 179.9959 -179.9885 0.0171 -119.4792 119.5839 0.0536 60.4917 -60.4452 -179.9754</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">87</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2485 NPrTT= 12774 LenC2= 2399 LenP2D= 8819.</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= 106 RedAO= T EigKep= 1.66D-03 NBF= 106</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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 4 out of a maximum of 87</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="45">0.00230 0.00832 0.01167 0.01729 0.01784 0.02047 0.02121 0.02172 0.02261 0.02326 0.06966 0.07106 0.07430 0.07552 0.14851 0.16000 0.16000 0.16000 0.16000 0.16045 0.16075 0.16255 0.21157 0.22899 0.25000 0.25038 0.25091 0.28211 0.30630 0.34265 0.34310 0.34313 0.34403 0.34446 0.34468 0.35498 0.35906 0.36030 0.36757 0.42781 0.44536 0.47944 0.51426 0.52435 0.78772</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.56455452D-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">0.00175918 0.00000300 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000185 0.00000071 0.00000071</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="77">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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="77">2.68847 2.65561 2.39980 2.63738 2.77887 2.63634 2.82132 2.71619 2.05554 2.05655 2.87721 2.08255 2.08975 2.08975 2.08897 2.08896 2.08057 1.86964 1.89765 2.07841 2.30712 1.90611 2.04086 2.33622 1.87483 2.17606 2.23230 1.87655 2.19045 2.21618 2.09298 2.13772 2.05249 1.91794 1.94368 1.94368 1.89136 1.89137 1.87401 1.93101 1.93115 1.90514 1.86137 1.91742 1.91750 0.00007 -3.14159 -0.00002 3.14154 -0.00010 3.14159 3.14158 0.00008 -3.14110 -0.00035 0.00041 3.14116 -0.00004 -3.14159 -3.14159 0.00005 3.14136 -1.04588 1.04540 -0.00029 2.09566 -2.09624 0.00008 -3.14155 3.14158 -0.00006 -2.11179 2.11234 0.00019 1.03067 -1.02838 -3.14054</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="77">0.00054 0.00002 -0.00019 -0.00093 -0.00021 -0.00060 -0.00008 0.00019 -0.00005 -0.00012 0.00024 -0.00015 -0.00018 -0.00018 0.00002 0.00001 -0.00037 -0.00026 0.00010 -0.00039 0.00029 0.00005 -0.00028 0.00024 0.00002 -0.00002 0.00000 0.00010 -0.00003 -0.00007 0.00009 -0.00013 0.00004 0.00025 -0.00005 -0.00005 -0.00010 -0.00010 0.00005 0.00005 0.00002 0.00015 0.00004 -0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00002 0.00003 -0.00006 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="77">0.00110 0.00066 -0.00039 -0.00084 0.00061 -0.00078 -0.00008 -0.00015 -0.00005 -0.00009 -0.00080 -0.00002 -0.00013 -0.00013 -0.00006 -0.00007 -0.00008 -0.00001 -0.00047 -0.00008 0.00055 -0.00032 0.00001 0.00031 0.00045 -0.00068 0.00023 0.00036 -0.00036 0.00000 -0.00026 0.00033 -0.00007 0.00007 -0.00011 -0.00011 0.00008 0.00008 0.00000 -0.00028 -0.00028 0.00134 -0.00062 -0.00011 -0.00011 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00006 -0.00008 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00001 0.00001 0.00000 -0.00001 -0.00062 0.00049 -0.00007 -0.00049 0.00063 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="77">0.00084 -0.00006 -0.00003 -0.00136 -0.00066 -0.00071 -0.00014 0.00048 -0.00006 -0.00023 0.00125 -0.00040 -0.00042 -0.00042 0.00017 0.00016 -0.00106 -0.00109 0.00088 -0.00178 0.00090 0.00059 -0.00139 0.00080 -0.00039 0.00035 0.00004 0.00001 0.00026 -0.00027 0.00035 -0.00035 0.00000 0.00150 -0.00027 -0.00027 -0.00064 -0.00065 0.00027 0.00067 0.00048 -0.00011 0.00089 -0.00098 -0.00097 -0.00024 -0.00012 0.00008 0.00012 0.00030 0.00007 0.00016 -0.00007 -0.00225 0.00193 -0.00209 0.00208 0.00010 0.00003 0.00005 -0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00005 0.00004 -0.00025 -0.00017 -0.00001 0.00007 0.00274 0.00091 0.00188 -0.00155 -0.00338 -0.00241</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="77">0.00194 0.00060 -0.00042 -0.00220 -0.00005 -0.00148 -0.00022 0.00033 -0.00010 -0.00032 0.00045 -0.00043 -0.00056 -0.00056 0.00011 0.00009 -0.00114 -0.00110 0.00041 -0.00186 0.00145 0.00027 -0.00138 0.00111 0.00006 -0.00033 0.00027 0.00036 -0.00010 -0.00026 0.00009 -0.00002 -0.00007 0.00157 -0.00038 -0.00038 -0.00056 -0.00057 0.00027 0.00039 0.00020 0.00124 0.00028 -0.00109 -0.00108 -0.00023 -0.00010 0.00008 0.00012 0.00029 0.00006 0.00013 -0.00009 -0.00219 0.00185 -0.00202 0.00202 0.00010 0.00003 0.00004 -0.00003 -0.00002 0.00008 -0.00010 0.00004 0.00014 -0.00004 -0.00024 -0.00017 0.00000 0.00007 0.00212 0.00140 0.00181 -0.00204 -0.00275 -0.00234</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="77">2.69041 2.65620 2.39938 2.63518 2.77882 2.63486 2.82110 2.71652 2.05544 2.05623 2.87766 2.08212 2.08919 2.08919 2.08908 2.08905 2.07943 1.86854 1.89806 2.07655 2.30857 1.90638 2.03948 2.33733 1.87489 2.17573 2.23257 1.87691 2.19035 2.21592 2.09307 2.13770 2.05241 1.91951 1.94330 1.94330 1.89079 1.89080 1.87428 1.93141 1.93135 1.90637 1.86164 1.91633 1.91642 -0.00016 3.14150 0.00006 -3.14153 0.00019 -3.14153 -3.14147 -0.00001 3.13990 0.00151 -0.00162 -3.14001 0.00006 -3.14157 -3.14154 0.00002 3.14134 -1.04581 1.04530 -0.00024 2.09579 -2.09628 -0.00015 3.14147 3.14157 0.00001 -2.10967 2.11374 0.00200 1.02863 -1.03114 3.14030</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">0.000929 0.000183 0.005686 0.001760</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">-4.334811e-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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">3 4 7 5 7 6 8 6 10 11 9 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.4227 1.4053 1.2699 1.3956 1.4705 1.3951 1.493 1.4373 1.0877 1.0883 1.5226 1.102 1.1058 1.1058 1.1054 1.1054 1.101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0009|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">3 1 1 5 1 1 6 3 3 6 4 4 5 2 2 3 4 4 4 12 12 13 7 7 7 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">4 5 7 7 6 8 8 6 10 10 5 11 11 3 9 9 12 13 14 13 14 14 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">107.1225 108.7275 119.0842 132.1883 109.2118 116.9325 133.8557 107.4198 124.679 127.9012 107.5184 125.5038 126.9778 119.9187 122.4824 117.5988 109.89 111.3646 111.3646 108.3667 108.3674 107.3727 110.639 110.6467 109.1563 106.6485 109.8603 109.8646</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</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">4 4 3 3 1 1 7 7 1 1 5 5 1 1 8 8 1 1 1 6 6 6 3 3 10 10 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">3 3 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="31">5 7 6 8 6 10 6 10 2 9 2 9 5 11 5 11 12 13 14 12 13 14 4 11 4 11 15 16 17 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="31">0.0041 180.0001 -0.0011 -180.0032 -0.0055 -180.0 -180.0007 0.0047 180.0285 -0.0198 0.0233 -180.0249 -0.0022 -180.0 -179.9996 0.0027 179.9865 -59.9248 59.8968 -0.0163 120.0724 -120.1059 0.0048 180.0025 179.9991 -0.0032 -120.9967 121.0283 0.0107 59.0529 -58.9221</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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.5254"
                                 y3="0.7572"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.6893"
                                 y3="-0.7620"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.3868"
                                 y3="-0.2500"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.7514" y3="0.1712" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.2433"
                                 y3="-1.4727"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.6320"
                                 y3="-1.1992"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7659"
                                 y3="0.1008"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.9063" y3="1.0802" z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2164"
                                 y3="1.5745"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.2332"
                                 y3="-2.4428"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.4425"
                                 y3="-1.9141"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.8481"
                                 y3="0.5228"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.8918"
                                 y3="1.7204"
                                 z3="-0.8872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.8912"
                                 y3="1.7209"
                                 z3="0.8874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.8375"
                                 y3="2.0698"
                                 z3="-0.8979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.8357"
                                 y3="2.0708"
                                 z3="0.8961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.3088"
                                 y3="1.6267"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3C3CCHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s7;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="106">1.13228 0.85932 0.95553 0.86901 1.03130 1.22252 1.21634 0.14167 0.33686 0.43930 1.13253 0.85917 0.97549 0.86720 1.17823 1.22935 0.95925 0.31901 0.35222 0.35823 1.17428 0.81388 0.77410 0.29153 0.87850 0.83335 0.89754 -0.13510 -0.01958 0.22626 1.17440 0.81399 0.77944 0.27715 0.79048 0.92401 0.83106 -0.12309 -0.01597 0.20063 1.17433 0.81412 0.75710 0.50256 0.91196 0.95950 0.77092 0.06405 0.16572 0.21997 1.17428 0.81419 0.74916 0.50009 0.92926 0.91813 0.81730 0.12684 0.09382 0.26188 1.17456 0.81388 0.78838 0.34648 0.89717 0.90384 0.68990 0.08377 0.06830 0.17183 1.17411 0.81433 0.72520 0.70640 0.90382 0.92476 0.94475 0.17524 0.20393 0.21623 1.17420 0.81425 0.73003 0.70063 0.94077 0.87078 0.92847 0.23048 0.15397 0.21154 0.51039 0.20114 0.51371 0.21767 0.51026 0.24635 0.50922 0.24088 0.50923 0.24087 0.50991 0.25406 0.50994 0.25405 0.50842 0.23502</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.5300 1.3611 -0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7301</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.4732 -49.6623 -53.2912</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3575 0.0053 0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9977 2.8133 -0.8156 -5.3575 0.0053 0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.8422 -18.9397 -0.0065 4.5768 15.7545 -0.0056 -4.1785 1.4750 -0.0004 -0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1231.0384 -405.1268 -66.0426 -43.1777 0.0234 4.0479 0.0101 -0.0088 -0.0059 -263.5719 -216.5605 -80.5565 0.0029 0.0066 7.9329</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.517091"
                                 y3="0.790383"
                                 z3="-0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.746361"
                                 y3="-0.840172"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.444333"
                                 y3="-0.258274"
                                 z3="-0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.786613"
                                 y3="0.187771"
                                 z3="0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.227114"
                                 y3="-1.481782"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.636411"
                                 y3="-1.199213"
                                 z3="0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.874628"
                                 y3="0.083286"
                                 z3="-0.000456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.968293"
                                 y3="1.100252"
                                 z3="0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.247295"
                                 y3="1.559525"
                                 z3="-0.000147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.259315"
                                 y3="-2.454704"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.449159"
                                 y3="-1.92295"
                                 z3="0.000402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.898412"
                                 y3="0.509182"
                                 z3="0.000623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.971846"
                                 y3="1.754858"
                                 z3="-0.891097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.971338"
                                 y3="1.755407"
                                 z3="0.891059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.826649"
                                 y3="2.067766"
                                 z3="-0.88713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.82518"
                                 y3="2.067907"
                                 z3="0.886047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.344116"
                                 y3="1.655259"
                                 z3="0.000707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3C3CCHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s7;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.648127 0.000000 1.422679 2.374435 0.000000 1.405286 4.648067 2.275099 0.000000 2.290593 3.041910 1.395640 2.284610 0.000000 2.282842 4.397454 2.283607 1.395093 1.437346 0.000000 2.494054 1.269919 1.470513 3.662732 2.620449 3.737940 0.000000 2.470711 6.035107 3.673092 1.492980 3.765762 2.657339 4.948546 0.000000 2.869392 2.451043 2.560286 4.260766 3.920745 4.763801 1.522552 5.235770 0.000000 3.336674 2.965150 2.204209 3.341930 1.087746 2.273771 3.008426 4.801580 4.479520 0.000000 3.330925 5.307150 3.338180 2.212264 2.265418 1.088282 4.766563 3.067451 5.846736 2.760180 0.000000 3.392993 6.780396 4.410036 2.136117 4.176406 2.834654 5.788728 1.102036 6.234816 5.106008 2.831184 0.000000 2.783861 6.342409 4.064071 2.157503 4.336310 3.362196 5.203432 1.105849 5.298243 5.380987 3.820241 1.790362 0.000000 2.783665 6.342167 4.063996 2.157502 4.336358 3.362351 5.203285 1.105846 5.297806 5.381076 3.820504 1.790367 1.782156 0.000000 2.812761 3.176318 2.847438 4.168606 4.195757 4.842863 2.174087 4.971406 1.105437 4.867897 5.915748 5.999467 4.808688 5.126423 0.000000 2.811332 3.176564 2.846628 4.167111 4.194894 4.841629 2.174179 4.969758 1.105429 4.867326 5.914498 5.997758 5.125203 4.806690 1.773178 0.000000 3.956884 2.566026 3.474241 5.336469 4.753389 5.740527 2.151859 6.336761 1.100991 5.138851 6.809231 7.332646 6.379389 6.378692 1.805857 1.805899 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.6063615 1.0812462 0.8406592</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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2485 NPrTT= 12774 LenC2= 2392 LenP2D= 8741.</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= 106 RedAO= T EigKep= 1.94D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17.</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">-421.221219636041</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.170242794563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.050976841478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.361261811261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191019016699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.390272223951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029010412690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.424227862922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033955638971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.429461858144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005233995222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.430004794316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000542936172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.430030640304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025845988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.430033725291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003084987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.430076315025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042589734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.430076236863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.430076431619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.430076441921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.430076443694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.430076443869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.430076443896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.430076443901</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">-421.430076444</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.200710900006e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.836552133678e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.688265850485e+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=17081770.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53564 IEndB=       53564 NGot=   939524096 MDV=   923387577</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   923387577 LenY=   923375900</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=   5671 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.78225000e+00 5.35514453e-01 -2.28228209e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004091132 0.033105751 -0.000001753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002900348 -0.021083690 0.000021503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027974050 -0.015090352 0.000023773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034288392 0.003859430 -0.000000530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002648936 -0.019381765 0.000023000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008870415 -0.011965287 -0.000019534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044403708 0.021020441 -0.000074781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008623433 0.002302993 0.000003664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011271255 -0.009064086 0.000007233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004107142 -0.002394737 -0.000003281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003805144 -0.002238277 -0.000001443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003499869 -0.002919292 -0.000000572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001059914 0.006029482 -0.004740255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001057450 0.006046207 0.004748368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004592509 0.007829553 -0.003658838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004615744 0.007871237 0.003672923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003741074 -0.003927608 0.000000522</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044403708</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012109346</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">-421.440913260992</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440934656489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021395497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440937631068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002974579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440971202922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033571855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440971866302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000663380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440971914417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440971933834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440971937123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440971937231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440971937251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440971937255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-421.440971937</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">4.194486065145e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.820765997207e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.613935642365e+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=17080368.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53564 IEndB=       53564 NGot=   939524096 MDV=   923387577</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   923387577 LenY=   923375900</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=   5671 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="106">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="106">O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="106">-18.839435 -18.747628 -9.991472 -9.982326 -9.964161 -9.924159 -9.921034 -9.919738 -9.894531 -1.028019 -0.940664 -0.745421 -0.731839 -0.681252 -0.638890 -0.560954 -0.535693 -0.500632 -0.442285 -0.424327 -0.412102 -0.391147 -0.388655 -0.383925 -0.363876 -0.359288 -0.353978 -0.336087 -0.329385 -0.309456 -0.262553 -0.214134 -0.200143 -0.092830 -0.013427 0.038873 0.063710 0.082526 0.108116 0.115185 0.124887 0.131324 0.132281 0.150820 0.159992 0.164602 0.185104 0.185499 0.193300 0.221866 0.231852 0.254901 0.256251 0.270407 0.276221 0.285440 0.286095 0.311988 0.339070 0.343155 0.352556 0.356175 0.378771 0.417119 0.418022 0.426207 0.453922 0.462066 0.477547 0.504244 0.526069 0.591357 0.610443 0.638972 0.694125 0.736100 0.764051 0.765294 0.789540 0.838491 0.863709 0.886013 0.912236 0.933580 0.948905 1.028690 1.040383 1.061618 1.067794 1.107251 1.165981 1.181758 1.243774 1.295414 1.346250 1.648889 1.708758 22.316447 22.407256 22.530091 22.589565 22.617806 22.632880 22.718019 41.498309 41.540403</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="106">29.115711 29.117542 15.957033 15.957022 15.954500 15.954890 15.955016 15.955787 15.954821 2.477150 2.625781 1.797513 1.687312 1.528778 1.553926 1.573409 1.853616 1.463716 1.485108 1.267437 1.399812 1.025715 1.360299 1.327721 1.294089 1.414338 1.827077 1.563762 2.199160 1.659454 1.564381 1.478817 2.373609 1.926423 1.778997 1.779484 1.988068 1.225097 1.137467 1.331866 1.659474 1.187049 1.312924 1.547088 0.943408 1.162160 1.507710 1.138583 1.066273 1.047710 1.340367 1.224119 1.663585 1.410727 1.773104 1.301617 1.786565 1.995194 1.394737 1.301386 1.422925 1.971750 2.270350 1.479536 2.648792 2.030709 2.215293 2.317914 1.481604 2.761777 2.881506 2.235282 2.718362 2.402573 2.240565 2.701856 2.655160 2.514370 2.596363 2.813455 2.868985 2.981653 2.775644 2.979383 2.862860 2.927871 2.516817 2.534259 2.624978 2.749908 2.573947 2.921588 2.618423 2.825415 2.790865 5.135761 5.405820 57.408802 57.411539 57.409159 57.401203 57.386871 57.379005 57.386390 105.844145 105.845283</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.194486065145D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT252.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T05:31:35.000+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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.204128 -0.230685 0.265234 0.347902 -0.340242 -0.384952 0.061873 -0.788763 -0.755116 0.288465 0.268627 0.243387 0.249901 0.249900 0.236032 0.236010 0.256554</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="28">-9.92416 -9.92103 -9.91974 -9.89453 -1.02802 -0.94066 -0.74542 -0.73184 -0.68125 -0.63889 -0.56095 -0.53569 -0.50063 -0.44229 -0.42433 -0.41210 -0.39115 -0.38865 -0.38393 -0.36388 -0.35929 -0.35398 -0.33609 -0.32938 -0.30946 -0.26255 -0.21413 -0.20014</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="73">-0.09283 -0.01343 0.03887 0.06371 0.08253 0.10812 0.11519 0.12489 0.13132 0.13228 0.15082 0.15999 0.16460 0.18510 0.18550 0.19330 0.22187 0.23185 0.25490 0.25625 0.27041 0.27622 0.28544 0.28610 0.31199 0.33907 0.34315 0.35256 0.35618 0.37877 0.41712 0.41802 0.42621 0.45392 0.46207 0.47755 0.50424 0.52607 0.59136 0.61044 0.63897 0.69413 0.73610 0.76405 0.76529 0.78954 0.83849 0.86371 0.88601 0.91224 0.93358 0.94891 1.02869 1.04038 1.06162 1.06779 1.10725 1.16598 1.18176 1.24377 1.29541 1.34625 1.64889 1.70876 22.31645 22.40726 22.53009 22.58957 22.61781 22.63288 22.71802 41.49831 41.54040</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="106">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="106">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="106">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="106">1.13240 0.85926 0.95688 0.89934 1.00302 1.19907 1.21568 0.17980 0.36031 0.45422 1.13256 0.85915 0.97746 0.87060 1.19935 1.19562 0.96357 0.33673 0.33249 0.35948 1.17445 0.81392 0.77270 0.36859 0.85463 0.80468 0.87754 -0.11872 -0.02366 0.23774 1.17452 0.81403 0.77912 0.31510 0.77104 0.90732 0.81862 -0.11277 -0.02372 0.20699 1.17438 0.81415 0.75772 0.51506 0.90125 0.95095 0.76410 0.05757 0.15514 0.22831 1.17434 0.81422 0.74994 0.50926 0.91781 0.90800 0.81221 0.12628 0.08840 0.27033 1.17461 0.81392 0.79026 0.33851 0.88082 0.90551 0.68232 0.08766 0.05301 0.17351 1.17416 0.81436 0.72379 0.72178 0.89042 0.91837 0.93962 0.17400 0.20043 0.22122 1.17420 0.81428 0.72813 0.70807 0.94287 0.86925 0.92488 0.23143 0.14127 0.21655 0.50760 0.21035 0.51084 0.22780 0.50700 0.25270 0.50459 0.24730 0.50459 0.24730 0.50351 0.25292 0.50352 0.25289 0.50560 0.24380</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.259985 -0.226991 0.238127 0.349764 -0.318629 -0.370781 0.099870 -0.778149 -0.750925 0.282055 0.261362 0.240298 0.248110 0.248109 0.243566 0.243593 0.250607</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.69421643e+00 6.11818183e-01 -5.64829984e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3063 1.5551 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5785</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.6061 -49.5105 -53.8582</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6345 0.0020 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2812 2.8144 -1.5332 -5.6345 0.0020 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.2542 -16.2552 -0.0003 5.6078 18.5420 0.0037 -3.5974 1.8054 0.0036 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1279.1905 -410.3991 -67.2385 -53.5746 -0.0426 -4.8551 0.0093 -0.0441 0.0054 -272.1563 -225.8827 -82.2717 -0.0019 -0.0084 5.6256</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-421.4409719</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.431E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.415E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.9525343,2.0924474,-1.1399131,-4.1891238,0.0014533,-0.0002895</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6942164 0.6118182 -0.0000565</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.51709096"
                        y3="0.79038262"
                        z3="-0.00011522">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000240574 0.000793942 -0.000009451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000066661 0.000207313 -0.000038674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000044587 -0.001617324 -0.000018694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000086377 -0.000828333 -0.000001859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000558095 0.000718066 -0.000013653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000218170 0.000633111 0.000007582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000318183 -0.000242041 0.000109984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000111141 0.000092797 0.000000599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000304027 0.000083702 -0.000037397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005516 0.000047795 0.000001026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000100999 0.000061826 0.000000949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000032766 0.000215644 0.000000088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018774 -0.000155834 0.000113573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019228 -0.000156427 -0.000113161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000104466 0.000026421 -0.000061687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000101270 0.000012225 0.000062326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000383867 0.000107115 -0.000001551</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.74636136"
                        y3="-0.84017221"
                        z3="0.0000113"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.44433268"
                        y3="-0.25827378"
                        z3="-0.00020146"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.7866134"
                        y3="0.18777063"
                        z3="0.00012752"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.22711362"
                        y3="-1.48178162"
                        z3="0.00008066"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.63641076"
                        y3="-1.19921262"
                        z3="0.00021833"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8746279"
                        y3="0.08328553"
                        z3="-0.00045558"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.96829305"
                        y3="1.10025218"
                        z3="0.00018312"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.24729503"
                        y3="1.55952491"
                        z3="-0.00014721"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.25931509"
                        y3="-2.45470391"
                        z3="0.00008742"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.44915928"
                        y3="-1.92295046"
                        z3="0.00040172"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.89841155"
                        y3="0.50918245"
                        z3="0.00062334"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.9718461"
                        y3="1.75485764"
                        z3="-0.8910969"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.97133836"
                        y3="1.75540673"
                        z3="0.8910587"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.82664925"
                        y3="2.06776596"
                        z3="-0.88713011"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.82518013"
                        y3="2.06790655"
                        z3="0.88604717"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.34411564"
                        y3="1.65525942"
                        z3="0.00070719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3C3CCHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s7;s5;s6;s8;s8;s8;s9;s9;s9;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014514</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H8O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.51709"
                        y3="0.79038"
                        z3="-0.00012"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.74636"
                        y3="-0.84017"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.44433"
                        y3="-0.25827"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.78661"
                        y3="0.18777"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.22711"
                        y3="-1.48178"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.63641"
                        y3="-1.19921"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.87463"
                        y3="0.08329"
                        z3="-0.00046"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.96829"
                        y3="1.10025"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2473"
                        y3="1.55953"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.25932"
                        y3="-2.4547"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.44916"
                        y3="-1.92295"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.89841"
                        y3="0.50918"
                        z3="0.00062"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.97185"
                        y3="1.75486"
                        z3="-0.8911"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.97134"
                        y3="1.75541"
                        z3="0.89106"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.82665"
                        y3="2.06777"
                        z3="-0.88713"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.82518"
                        y3="2.06791"
                        z3="0.88605"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.34412"
                        y3="1.65526"
                        z3="0.00071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <formula concise="C 7 H 8 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</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/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3C3CCHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s7;s5;s6;s8;s8;s8;s9;s9;s9;/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-25509.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=000014514-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">000014514</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001623 0.000345 0.009419 0.003212</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">-5.683870e-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">418.4828384627</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">33</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.517091"
                                 y3="0.790383"
                                 z3="-0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.746361"
                                 y3="-0.840172"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.444333"
                                 y3="-0.258274"
                                 z3="-0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.786613"
                                 y3="0.187771"
                                 z3="0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.227114"
                                 y3="-1.481782"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.636411"
                                 y3="-1.199213"
                                 z3="0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.874628"
                                 y3="0.083286"
                                 z3="-0.000456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.968293"
                                 y3="1.100252"
                                 z3="0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.247295"
                                 y3="1.559525"
                                 z3="-0.000147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.259315"
                                 y3="-2.454704"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.449159"
                                 y3="-1.92295"
                                 z3="0.000402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.898412"
                                 y3="0.509182"
                                 z3="0.000623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.971846"
                                 y3="1.754858"
                                 z3="-0.891097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.971338"
                                 y3="1.755407"
                                 z3="0.891059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.826649"
                                 y3="2.067766"
                                 z3="-0.88713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.82518"
                                 y3="2.067907"
                                 z3="0.886047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.344116"
                                 y3="1.655259"
                                 z3="0.000707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3C3CCHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s7;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.648127 0.000000 1.422680 2.374434 0.000000 1.405286 4.648066 2.275099 0.000000 2.290594 3.041910 1.395641 2.284610 0.000000 2.282842 4.397454 2.283607 1.395093 1.437346 0.000000 2.494054 1.269919 1.470513 3.662732 2.620450 3.737940 0.000000 2.470710 6.035107 3.673093 1.492980 3.765762 2.657339 4.948546 0.000000 2.869392 2.451043 2.560286 4.260766 3.920746 4.763802 1.522551 5.235770 0.000000 3.336674 2.965149 2.204209 3.341930 1.087746 2.273771 3.008426 4.801579 4.479520 0.000000 3.330925 5.307150 3.338180 2.212264 2.265417 1.088281 4.766562 3.067450 5.846735 2.760180 0.000000 3.392994 6.780396 4.410037 2.136118 4.176406 2.834654 5.788729 1.102037 6.234816 5.106008 2.831184 0.000000 2.783861 6.342408 4.064071 2.157503 4.336311 3.362196 5.203432 1.105849 5.298243 5.380987 3.820241 1.790362 0.000000 2.783665 6.342167 4.063996 2.157502 4.336358 3.362351 5.203285 1.105847 5.297806 5.381077 3.820504 1.790368 1.782156 0.000000 2.812760 3.176317 2.847438 4.168605 4.195757 4.842863 2.174087 4.971406 1.105437 4.867897 5.915747 5.999468 4.808688 5.126422 0.000000 2.811331 3.176564 2.846628 4.167111 4.194894 4.841630 2.174179 4.969758 1.105429 4.867327 5.914497 5.997758 5.125202 4.806690 1.773178 0.000000 3.956884 2.566026 3.474241 5.336469 4.753389 5.740528 2.151859 6.336761 1.100991 5.138851 6.809230 7.332646 6.379389 6.378692 1.805858 1.805899 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H8O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.538616"
                                 y3="-0.704258"
                                 z3="0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.756738"
                                 y3="0.860819"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.443552"
                                 y3="0.324996"
                                 z3="0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.795854"
                                 y3="-0.076421"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.203335"
                                 y3="1.561665"
                                 z3="-0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.617992"
                                 y3="1.307288"
                                 z3="-0.000238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.866743"
                                 y3="-0.045051"
                                 z3="0.000436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.995516"
                                 y3="-0.965129"
                                 z3="-0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.209863"
                                 y3="-1.528436"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.302421"
                                 y3="2.524682"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.416129"
                                 y3="2.047107"
                                 z3="-0.000422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.913649"
                                 y3="-0.355607"
                                 z3="-0.000643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.012137"
                                 y3="-1.619533"
                                 z3="0.891077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.01164"
                                 y3="-1.620092"
                                 z3="-0.891079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.779154"
                                 y3="-2.028178"
                                 z3="0.88711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.777683"
                                 y3="-2.028289"
                                 z3="-0.886067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.304554"
                                 y3="-1.646048"
                                 z3="-0.000727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3C3CCHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s7;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.6063606 1.0812463 0.8406592</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= 2485 NPrTT= 12774 LenC2= 2392 LenP2D= 8741.</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= 106 RedAO= T EigKep= 1.94D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17.</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">-421.240427878924</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.170227046063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070200832860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.373017332929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202790286866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.404400506842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031383173913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.434844743084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030444236242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440263556236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005418813152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440881304048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000617747813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440915782430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034478382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440919442653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003660223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440977239236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057796583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440977048002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000191234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440977361405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440977364263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440977369589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440977370477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440977370519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-421.440977370526</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">-421.440977371</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.194485699105e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.820765879722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.613934939787e+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=17080544.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53740 IEndB=       53740 NGot=   939524096 MDV=   923387401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   923387401 LenY=   923375724</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=   5671 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 939523816 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=17074378.</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= 5671 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 4.46D-15 1.85D-09 XBig12= 3.48D+02 1.70D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 4.46D-15 1.85D-09 XBig12= 1.38D+02 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 4.46D-15 1.85D-09 XBig12= 4.37D-01 9.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 4.46D-15 1.85D-09 XBig12= 2.03D-04 2.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 4.46D-15 1.85D-09 XBig12= 1.90D-08 2.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 4.46D-15 1.85D-09 XBig12= 1.44D-12 1.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.46D-15 1.85D-09 XBig12= 2.45D-16 2.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 244 with 54 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 83.08 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">121.435 -1.949 84.016 -0.006 -0.006 43.798</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">245.702 -17.521 164.368 -0.008 -0.018 66.169</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">PT353.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T05:33:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-18.83943 -18.74763 -9.99147 -9.98233 -9.96416 -9.92416 -9.92103 -9.91974 -9.89453 -1.02802 -0.94067 -0.74542 -0.73184 -0.68125 -0.63889 -0.56095 -0.53569 -0.50063 -0.44229 -0.42433 -0.41210 -0.39115 -0.38866 -0.38393 -0.36388 -0.35929 -0.35398 -0.33609 -0.32938 -0.30946 -0.26255 -0.21413 -0.20014</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="73">-0.09283 -0.01343 0.03887 0.06371 0.08253 0.10812 0.11518 0.12489 0.13132 0.13228 0.15082 0.15999 0.16460 0.18510 0.18550 0.19330 0.22186 0.23185 0.25490 0.25625 0.27040 0.27622 0.28543 0.28610 0.31199 0.33907 0.34315 0.35256 0.35617 0.37877 0.41712 0.41802 0.42621 0.45391 0.46206 0.47754 0.50424 0.52606 0.59136 0.61044 0.63897 0.69412 0.73610 0.76405 0.76529 0.78954 0.83849 0.86371 0.88600 0.91223 0.93358 0.94890 1.02869 1.04038 1.06162 1.06779 1.10725 1.16598 1.18175 1.24377 1.29541 1.34625 1.64890 1.70876 22.31645 22.40726 22.53009 22.58956 22.61780 22.63288 22.71802 41.49831 41.54040</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.259977 -0.226986 0.238095 0.349758 -0.318607 -0.370769 0.099868 -0.778149 -0.750937 0.282047 0.261362 0.240300 0.248112 0.248111 0.243568 0.243595 0.250608</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.259977 -0.226986 0.238095 0.349758 -0.036560 -0.109407 0.099868 -0.041627 -0.013165</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.70611170e+00 -5.77870438e-01 5.66178413e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.21434757e+02 -1.94884188e+00 8.40159803e+01 -5.78336133e-03 -5.57444970e-03 4.37980032e+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">-0.0009 -0.0007 -0.0006 3.8889 9.8783 12.7602 55.8619 88.6853 109.6019</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="45">55.8516 88.6467 109.5806 143.9502 148.6692 269.7386 316.7358 361.7996 479.9912 529.0491 604.3383 615.6890 653.4416 665.1135 818.6885 889.8194 899.8956 928.0661 953.7361 980.3899 1022.9746 1025.4339 1045.6872 1084.4174 1190.9602 1217.5431 1283.3654 1349.4587 1372.8015 1405.3789 1440.5869 1449.5700 1455.3395 1467.5106 1527.6218 1581.8595 1583.4239 2985.0493 2990.4593 3062.0485 3076.2776 3107.2609 3125.7447 3223.3072 3245.3052</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">1.2042 2.1979 1.1357 4.8295 3.6329 3.6384 2.9683 4.4270 4.3850 3.3910 4.0830 3.7240 3.5690 4.4756 1.2246 5.3738 1.3730 5.5094 2.0327 1.6802 1.7528 1.3325 1.4804 2.8933 1.8359 3.9036 4.1702 3.2563 1.2906 1.2368 1.0999 1.0485 1.0432 1.1230 7.1444 5.9751 7.3251 1.0378 1.0362 1.0979 1.0964 1.0979 1.1013 1.0947 1.1034</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0022 0.0102 0.0080 0.0590 0.0473 0.1560 0.1754 0.3414 0.5952 0.5592 0.8786 0.8317 0.8979 1.1665 0.4836 2.5069 0.6551 2.7958 1.0894 0.9515 1.0807 0.8255 0.9537 2.0047 1.5343 3.4095 4.0467 3.4938 1.4331 1.4392 1.3449 1.2981 1.3018 1.4249 9.8231 8.8091 10.8208 5.4486 5.4599 6.0653 6.1130 6.2457 6.3395 6.7013 6.8470</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">2.7126 2.3604 0.4642 3.9780 3.0881 4.3154 7.6338 1.2459 0.1058 0.4626 21.5643 0.1087 3.5757 0.2074 63.8207 22.1125 2.9777 8.0339 15.7245 8.9524 5.0328 22.4282 7.3359 31.7987 7.6687 27.9168 89.7905 2.2407 57.0760 3.6915 42.1779 19.0358 17.0958 16.4783 276.2514 43.0927 109.8110 19.8645 2.1466 12.3302 11.3623 11.0459 15.1540 2.4987 0.9190</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.05 0.09 0.00 -0.05 0.09 0.44 -0.19 -0.39 -0.44 0.19 -0.39 0.00 0.00 0.42 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 -0.12 0.08 0.21 0.25 -0.08 -0.21 0.25 -0.37 0.00 0.02 0.37 0.00 0.02 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.61 0.31 0.38 0.25 -0.31 -0.38 0.25 0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.35 0.00 0.00 -0.14 0.00 0.00 0.27 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 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            </module>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001767 0.000052488 0.000001049</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <atom elementType="O"
                        id="a2"
                        x3="-2.746361"
                        y3="-0.840172"
                        z3="0.000011"/>
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                        id="a3"
                        x3="-0.444333"
                        y3="-0.258274"
                        z3="-0.000201"/>
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                        id="a4"
                        x3="1.786613"
                        y3="0.187771"
                        z3="0.000128"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.227114"
                        y3="-1.481782"
                        z3="0.000081"/>
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                        id="a6"
                        x3="1.636411"
                        y3="-1.199213"
                        z3="0.000218"/>
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                        x3="-1.874628"
                        y3="0.083286"
                        z3="-0.000456"/>
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                        id="a8"
                        x3="2.968293"
                        y3="1.100252"
                        z3="0.000183"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.247295"
                        y3="1.559525"
                        z3="-0.000147"/>
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                        id="a10"
                        x3="-0.259315"
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                        z3="0.000087"/>
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                        id="a11"
                        x3="2.449159"
                        y3="-1.92295"
                        z3="0.000402"/>
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                        id="a12"
                        x3="3.898412"
                        y3="0.509182"
                        z3="0.000623"/>
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                        id="a13"
                        x3="2.971846"
                        y3="1.754858"
                        z3="-0.891097"/>
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                        id="a14"
                        x3="2.971338"
                        y3="1.755407"
                        z3="0.891059"/>
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                        id="a15"
                        x3="-1.826649"
                        y3="2.067766"
                        z3="-0.88713"/>
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                        id="a16"
                        x3="-1.82518"
                        y3="2.067907"
                        z3="0.886047"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.344116"
                        y3="1.655259"
                        z3="0.000707"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3C3CCHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s7;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
