<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138330</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.7751"
                        y3="-0.0002"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.3037"
                        y3="0.0001"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5365"
                        y3="1.1748"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5362"
                        y3="-1.1747"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8027"
                        y3="0.7264"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8026"
                        y3="-0.7267"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5991"
                        y3="0.0003"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.2091"
                        y3="2.2010"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.2086"
                        y3="-2.2009"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.6952"
                        y3="1.3313"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.6948"
                        y3="-1.3317"
                        z3="0.0007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="C 6 H 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</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/C6H4O/c7-5-6-3-1-2-4-6/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,3,4,7,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1/rA:11O1C3C3C3C3C3C2HHHH/rB:;s2;s2;s3;s4s5;s1s2;s3;s4;s5;s6;/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-25605.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=000138330.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">000138330</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">16 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">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="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 2 2 2 3 3 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">7 3 4 7 5 8 6 9 6 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.176 1.4442 1.4442 1.2954 1.3433 1.0772 1.3433 1.0772 1.4531 1.0782 1.078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="15">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">3 3 4 2 2 5 2 2 6 3 3 6 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="15">4 7 7 5 8 8 6 9 9 6 10 10 5 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="15">108.8638 125.5652 125.5709 106.0735 126.7311 127.1954 106.0805 126.7329 127.1866 109.4967 126.3716 124.1318 109.4856 126.3772 124.1372</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A16 A17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9668</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9965</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">4 4 7 7 3 3 7 7 2 2 8 8 2 2 9 9 3 3 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="20">5 8 5 8 6 9 6 9 6 10 6 10 5 11 5 11 4 11 4 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="20">-0.0068 179.9871 -179.9323 0.0616 0.0113 -179.9871 179.9367 -0.0616 0.0 179.9991 -179.9938 0.0053 -0.0111 179.9962 179.9872 -0.0055 0.0073 -179.9998 -179.9918 0.0011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">11</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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= 1275 NPrTT= 6714 LenC2= 1247 LenP2D= 4997.</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= 78 RedAO= T EigKep= 1.59D-03 NBF= 78</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78</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 6 out of a maximum of 58</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="27">0.01504 0.01792 0.01796 0.02125 0.02189 0.02272 0.02455 0.03473 0.11421 0.11788 0.16000 0.16019 0.16156 0.22150 0.24316 0.25997 0.34016 0.36216 0.36238 0.36336 0.36622 0.37636 0.40171 0.51672 0.58225 0.67999 1.13885</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.63137836D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00013170 0.00000002</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="48">2.26961 2.79173 2.79173 2.54121 2.62504 2.05975 2.62504 2.05975 2.76287 2.06333 2.06333 1.88306 2.20005 2.20007 1.86000 2.18067 2.24252 1.86000 2.18067 2.24251 1.91086 2.18450 2.18783 1.91086 2.18450 2.18783 3.14153 3.14153 -0.00011 3.14154 -3.14157 0.00008 0.00012 -3.14154 3.14158 -0.00008 0.00006 -3.14155 -3.14159 -0.00002 -0.00008 3.14155 3.14158 0.00002 0.00001 3.14157 -3.14156 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="48">-0.00011 0.00002 0.00002 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="48">-0.00007 0.00003 0.00003 -0.00006 0.00006 -0.00002 0.00006 -0.00002 -0.00007 -0.00001 -0.00001 -0.00007 0.00004 0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00000 -0.00001 -0.00009 0.00010 -0.00001 -0.00009 0.00010 0.00008 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="48">-0.00004 0.00004 0.00004 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00006 -0.00003 -0.00002 0.00006 -0.00003 0.00002 -0.00013 0.00011 0.00002 -0.00013 0.00011 -0.00002 0.00026 0.00040 0.00022 0.00005 -0.00013 -0.00042 -0.00022 -0.00007 0.00013 -0.00023 -0.00015 -0.00004 0.00004 0.00028 0.00016 0.00007 -0.00005 -0.00003 0.00009 -0.00012 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="48">-0.00010 0.00006 0.00007 -0.00008 0.00006 0.00002 0.00006 0.00002 -0.00007 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00001 -0.00022 0.00021 0.00001 -0.00022 0.00021 0.00006 0.00024 0.00037 0.00020 0.00003 -0.00013 -0.00038 -0.00020 -0.00005 0.00014 -0.00021 -0.00013 -0.00004 0.00004 0.00026 0.00015 0.00006 -0.00005 -0.00003 0.00008 -0.00011 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="48">2.26951 2.79180 2.79179 2.54113 2.62509 2.05977 2.62509 2.05977 2.76280 2.06334 2.06334 1.88300 2.20009 2.20010 1.86003 2.18068 2.24248 1.86003 2.18068 2.24247 1.91086 2.18428 2.18804 1.91086 2.18428 2.18804 3.14160 3.14177 0.00026 -3.14144 -3.14154 -0.00006 -0.00027 3.14145 3.14153 0.00006 -0.00015 3.14150 3.14156 0.00002 0.00018 -3.14149 -3.14154 -0.00003 -0.00002 -3.14153 3.14152 0.00000</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">0.000105 0.000020 0.000338 0.000132</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">-2.384387e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 2 2 2 3 3 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">7 3 4 7 5 8 6 9 6 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.201 1.4773 1.4773 1.3448 1.3891 1.09 1.3891 1.09 1.462 1.0919 1.0919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">3 3 4 2 2 5 2 2 6 3 3 6 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="15">4 7 7 5 8 8 6 9 9 6 10 10 5 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="15">107.8912 126.0538 126.055 106.5704 124.9429 128.4867 106.5704 124.9431 128.4865 109.484 125.1628 125.3533 109.484 125.1628 125.3532</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">9</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9965</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">4 4 7 7 3 3 7 7 2 2 8 8 2 2 9 9 3 3 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="19">5 8 5 8 6 9 6 9 6 10 6 10 5 11 5 11 4 11 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="19">-0.0063 -180.003 -179.9989 0.0045 0.0067 180.0029 179.9993 -0.0045 0.0036 180.0024 180.0 -0.0012 -0.0046 -180.0026 -180.0006 0.0013 0.0006 -180.0013 180.0018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.7751"
                                 y3="-0.0002"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.3037"
                                 y3="0.0001"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.5365"
                                 y3="1.1748"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5362"
                                 y3="-1.1747"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8027"
                                 y3="0.7264"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8026"
                                 y3="-0.7267"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.5991"
                                 y3="0.0003"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.2091"
                                 y3="2.2010"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.2086"
                                 y3="-2.2009"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.6952"
                                 y3="1.3313"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.6948"
                                 y3="-1.3317"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C6H4O/c7-5-6-3-1-2-4-6/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,3,4,7,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1/rA:11O1C3C3C3C3C3C2HHHH/rB:;s2;s2;s3;s4s5;s1s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 2.471400 0.000000 3.513875 1.444249 0.000000 3.513425 1.444156 2.349500 0.000000 4.635105 2.228101 1.343252 2.284339 0.000000 4.634991 2.228169 2.284450 1.343307 1.453100 0.000000 1.176000 1.295400 2.437260 2.437238 3.478428 3.478519 0.000000 3.708198 2.259851 1.077162 3.391511 2.171176 3.333267 2.848275 0.000000 3.707499 2.259835 3.391588 1.077222 3.333203 2.171198 2.848344 4.401900 0.000000 5.630015 3.281082 2.164366 3.307766 1.078175 2.243234 4.495840 2.633832 4.319678 0.000000 5.629627 3.280960 3.307688 2.164302 2.243127 1.077982 4.495754 4.319569 2.633762 2.663000 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.5472576 1.9873697 1.6124503</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="19">-9.89403 -9.89383 -1.07720 -0.82057 -0.71699 -0.65729 -0.56108 -0.50457 -0.48831 -0.46964 -0.43355 -0.42815 -0.38001 -0.36861 -0.34236 -0.33619 -0.33059 -0.21936 -0.20080</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="54">-0.10165 -0.07088 0.03943 0.06747 0.07654 0.11333 0.12964 0.14120 0.16233 0.20196 0.21098 0.23074 0.23790 0.25773 0.26429 0.30942 0.32636 0.33588 0.36446 0.37994 0.38884 0.39277 0.40542 0.41117 0.43154 0.44611 0.45369 0.45888 0.54254 0.60658 0.63525 0.65145 0.67574 0.70456 0.73633 0.80538 0.82984 0.88065 0.89674 0.93869 0.99216 1.05443 1.15113 1.18293 1.30711 1.40070 1.60202 22.24720 22.45087 22.51249 22.63417 22.74016 22.76323 41.42888</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="78">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="78">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="78">-18.86558 -10.04621 -9.93621 -9.90567 -9.90565 -9.89403 -9.89383 -1.07720 -0.82057 -0.71699 -0.65729 -0.56108 -0.50457 -0.48831 -0.46964 -0.43355 -0.42815 -0.38001 -0.36861 -0.34236 -0.33619 -0.33059 -0.21936 -0.20080 -0.10165 -0.07088 0.03943 0.06747 0.07654 0.11333 0.12964 0.14120 0.16233 0.20196 0.21098 0.23074 0.23790 0.25773 0.26429 0.30942 0.32636 0.33588 0.36446 0.37994 0.38884 0.39277 0.40542 0.41117 0.43154 0.44611 0.45369 0.45888 0.54254 0.60658 0.63525 0.65145 0.67574 0.70456 0.73633 0.80538 0.82984 0.88065 0.89674 0.93869 0.99216 1.05443 1.15113 1.18293 1.30711 1.40070 1.60202 22.24720 22.45087 22.51249 22.63417 22.74016 22.76323 41.42888</array>
                     <matrix cols="78"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="78">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="78">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="78">1.13258 0.85901 0.99574 0.83047 1.11031 1.04275 1.21749 0.17374 0.32822 0.38148 1.17414 0.81410 0.74715 0.34421 0.87887 0.92754 0.91335 -0.11062 -0.20907 0.25039 1.17432 0.81413 0.75277 0.51866 0.89909 0.91907 0.82525 0.08393 0.17089 0.26010 1.17433 0.81413 0.75277 0.51870 0.89911 0.91904 0.82524 0.08400 0.17084 0.26009 1.17439 0.81420 0.75986 0.47750 0.94228 0.90562 0.78121 0.10119 0.05272 0.24712 1.17439 0.81420 0.75988 0.47746 0.94230 0.90565 0.78121 0.10121 0.05278 0.24714 1.17470 0.81356 0.82094 0.19356 0.97493 0.64852 0.84897 0.06769 0.17987 0.16097 0.51769 0.21486 0.51766 0.21492 0.51977 0.23057 0.51984 0.23038</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4232 0.0004 0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4232</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.8467 -34.8888 -42.9652</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0021 -0.0047 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2798 4.6781 -3.3983 0.0021 -0.0047 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.2440 0.0004 -0.0008 3.3183 0.0015 0.0023 8.5330 0.0001 0.0010 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-664.5869 -183.3236 -46.4331 0.0144 -0.0336 0.0041 -0.0013 0.0112 -0.0019 -129.2829 -120.9542 -48.1860 0.0011 -0.0046 0.0011</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.870051"
                                 y3="0.00019"
                                 z3="-0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.324274"
                                 y3="0.000041"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.5453"
                                 y3="1.194328"
                                 z3="0.000153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.545115"
                                 y3="-1.194377"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.854826"
                                 y3="0.730898"
                                 z3="0.000284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.854713"
                                 y3="-0.731151"
                                 z3="0.000248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.669025"
                                 y3="0.000158"
                                 z3="-0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.19047"
                                 y3="2.224928"
                                 z3="0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.19013"
                                 y3="-2.224924"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.745404"
                                 y3="1.362602"
                                 z3="0.000415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.745193"
                                 y3="-1.362992"
                                 z3="0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C6H4O/c7-5-6-3-1-2-4-6/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,3,4,7,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1/rA:11O1C3C3C3C3C3C2HHHH/rB:;s2;s2;s3;s4s5;s1s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 2.545777 0.000000 3.618091 1.477322 0.000000 3.618058 1.477319 2.388705 0.000000 4.781045 2.298397 1.389109 2.328525 0.000000 4.781030 2.298396 2.328525 1.389110 1.462049 0.000000 1.201026 1.344751 2.515805 2.515816 3.598820 3.598825 0.000000 3.783682 2.283656 1.089972 3.437647 2.236561 3.392359 2.899538 0.000000 3.783627 2.283655 3.437648 1.089972 3.392358 2.236558 2.899560 4.449851 0.000000 5.778364 3.358496 2.206529 3.373339 1.091869 2.275331 4.619896 2.696533 4.404516 0.000000 5.778341 3.358494 3.373339 2.206530 2.275331 1.091869 4.619902 4.404518 2.696529 2.725595 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.3145414 1.8650561 1.5233496</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= 77 78 78 78 78 MxSgAt= 11 MxSgA2= 11.</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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= 1275 NPrTT= 6714 LenC2= 1245 LenP2D= 4965.</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= 78 RedAO= T EigKep= 1.84D-03 NBF= 78</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78</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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11.</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">-305.610081672408</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.122116745665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.487964926743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.598927708215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.476810962550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.707992217136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109064508921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.760545372291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052553155155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.788158403915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027613031624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.789257453705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001099049790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.789368450940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110997235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.789392383336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023932397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.789463313698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070930362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.789463229568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.789463344437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.789463347939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.789463351588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.789463351639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.789463351649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-305.789463352</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.049515191864e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.208039352771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.496555743837e+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=5684197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       37760 IEndB=       37760 NGot=   939524096 MDV=   934738516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   934738516 LenY=   934731991</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=   3081 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">-1.66516586e-01 1.59895841e-04 2.49882791e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="11">8 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047223279 0.000016529 0.000016534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019467302 0.000085139 0.000006019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021654184 0.023810612 -0.000020124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021596336 -0.023909311 -0.000030227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042061617 -0.010854737 0.000008843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041851860 0.010939120 0.000028351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016538665 -0.000051650 -0.000005201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005592407 0.007435617 -0.000004338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005589037 -0.007392772 -0.000006639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007352087 0.006443650 0.000002426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007461041 -0.006522197 0.000004357</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047223279</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016588551</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">-305.800139896595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800183185837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043289241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800179886889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003298948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800183948531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004061642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800183916860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800184024586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800184026009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800184026056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800184026069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800184026070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-305.800184026</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.042728251857e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.195230798560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.436671885770e+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=5684197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       37760 IEndB=       37760 NGot=   939524096 MDV=   934738516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   934738516 LenY=   934731991</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=   3081 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="78">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="78">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="78">-18.870803 -10.055986 -9.948904 -9.914764 -9.914746 -9.904285 -9.904102 -1.066308 -0.802721 -0.705769 -0.646308 -0.562057 -0.499710 -0.482118 -0.470900 -0.425668 -0.424839 -0.379751 -0.362437 -0.339233 -0.336151 -0.327820 -0.220246 -0.195620 -0.114262 -0.083278 0.028834 0.056333 0.059208 0.110203 0.122286 0.133164 0.160006 0.192687 0.195543 0.226139 0.239849 0.241026 0.253999 0.309018 0.329750 0.336610 0.354017 0.369741 0.371787 0.388551 0.392747 0.405501 0.410218 0.428612 0.444644 0.459610 0.530810 0.598941 0.607875 0.643804 0.654432 0.657820 0.727146 0.788772 0.795844 0.856631 0.880204 0.926839 0.980985 1.042030 1.136711 1.166187 1.286809 1.386284 1.586208 22.239265 22.439680 22.508239 22.604375 22.691420 22.726484 41.415834</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="78">29.116325 15.950258 15.955080 15.955734 15.957669 15.957826 15.956172 2.835282 1.528188 1.704546 1.607085 1.661637 1.347422 1.378992 2.258412 1.736293 1.822257 1.515321 1.283274 1.490623 1.318556 1.139886 1.480737 1.178838 2.169478 1.757883 1.420176 1.592367 1.783766 1.154143 1.069689 1.221538 1.297541 1.462397 1.231312 1.113375 1.224230 1.669323 1.219995 1.312525 1.321051 1.178800 1.400216 2.128437 2.126324 1.495290 1.487662 1.593369 2.055125 2.101063 1.474443 1.835097 2.292956 2.117292 2.405091 2.787624 2.354967 2.418752 2.560232 2.508308 3.570692 3.312650 2.787735 2.967382 2.982297 3.225771 2.689573 2.599832 2.698067 2.785458 4.980509 57.406569 57.401978 57.398887 57.415804 57.384605 57.386162 105.843703</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.042728251857D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT184.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T15:58:58.000+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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.071796 0.269941 -0.418202 -0.418226 -0.256102 -0.256225 0.116298 0.267450 0.267422 0.249660 0.249778</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="19">-9.90429 -9.90410 -1.06631 -0.80272 -0.70577 -0.64631 -0.56206 -0.49971 -0.48212 -0.47090 -0.42567 -0.42484 -0.37975 -0.36244 -0.33923 -0.33615 -0.32782 -0.22025 -0.19562</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="54">-0.11426 -0.08328 0.02883 0.05633 0.05921 0.11020 0.12229 0.13316 0.16001 0.19269 0.19554 0.22614 0.23985 0.24103 0.25400 0.30902 0.32975 0.33661 0.35402 0.36974 0.37179 0.38855 0.39275 0.40550 0.41022 0.42861 0.44464 0.45961 0.53081 0.59894 0.60788 0.64380 0.65443 0.65782 0.72715 0.78877 0.79584 0.85663 0.88020 0.92684 0.98099 1.04203 1.13671 1.16619 1.28681 1.38628 1.58621 22.23927 22.43968 22.50824 22.60437 22.69142 22.72648 41.41583</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="78">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="78">-18.87080 -10.05599 -9.94890 -9.91476 -9.91475 -9.90429 -9.90410 -1.06631 -0.80272 -0.70577 -0.64631 -0.56206 -0.49971 -0.48212 -0.47090 -0.42567 -0.42484 -0.37975 -0.36244 -0.33923 -0.33615 -0.32782 -0.22025 -0.19562 -0.11426 -0.08328 0.02883 0.05633 0.05921 0.11020 0.12229 0.13316 0.16001 0.19269 0.19554 0.22614 0.23985 0.24103 0.25400 0.30902 0.32975 0.33661 0.35402 0.36974 0.37179 0.38855 0.39275 0.40550 0.41022 0.42861 0.44464 0.45961 0.53081 0.59894 0.60788 0.64380 0.65443 0.65782 0.72715 0.78877 0.79584 0.85663 0.88020 0.92684 0.98099 1.04203 1.13671 1.16619 1.28681 1.38628 1.58621 22.23927 22.43968 22.50824 22.60437 22.69142 22.72648 41.41583</array>
                        <matrix cols="78"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                  <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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.078626 0.250711 -0.390205 -0.390206 -0.247712 -0.247709 0.104773 0.257896 0.257897 0.241590 0.241590</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">-1.69594575e-01 5.24699069e-06 7.09126248e-06</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4311 0.0000 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4311</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.7439 -35.0139 -43.6331</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0002 -0.0006 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9469 4.7831 -3.8362 -0.0002 -0.0006 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.0056 -0.0006 -0.0079 2.8352 -0.0020 0.0026 8.4896 0.0001 -0.0013 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-706.3102 -188.4609 -48.0008 -0.0199 0.0385 -0.0148 -0.0008 0.0437 -0.0020 -135.6366 -129.0035 -49.9251 0.0000 0.0106 -0.0053</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">-305.800184</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.649E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.084E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.7040147,3.5561021,-2.8520873,-0.0001617,-0.0004235,0.0001255</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1695946 0.0000052 0.0000071</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.87005076"
                        y3="0.00018987"
                        z3="-0.00028808">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000105488 0.000003413 -0.000003964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000083504 0.000006214 0.000012385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006415 0.000017173 -0.000010127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006697 -0.000019685 -0.000011225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000036821 -0.000044842 0.000002076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000036019 0.000045817 0.000004153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000060993 -0.000008091 0.000006457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003060 0.000010477 -0.000000461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002676 -0.000010334 -0.000000648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013177 0.000020853 0.000000612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013277 -0.000020997 0.000000743</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.32427374"
                        y3="0.00004077"
                        z3="-0.00005862"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.54529997"
                        y3="1.19432768"
                        z3="0.00015344"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.54511478"
                        y3="-1.19437742"
                        z3="0.00010942"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.85482579"
                        y3="0.730898"
                        z3="0.00028413"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.85471255"
                        y3="-0.73115055"
                        z3="0.0002481"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.66902519"
                        y3="0.0001581"
                        z3="-0.00021207"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.19047046"
                        y3="2.22492753"
                        z3="0.00014088"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.19012999"
                        y3="-2.22492373"
                        z3="0.00005877"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.74540355"
                        y3="1.36260212"
                        z3="0.00041486"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.74519259"
                        y3="-1.36299239"
                        z3="0.00034916"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/C6H4O/c7-5-6-3-1-2-4-6/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,3,4,7,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1/rA:11O1C3C3C3C3C3C2HHHH/rB:;s2;s2;s3;s4s5;s1s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138330</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-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">27</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.87005"
                        y3="0.00019"
                        z3="-0.00029"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.32427"
                        y3="0.00004"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5453"
                        y3="1.19433"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.54512"
                        y3="-1.19438"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.85483"
                        y3="0.7309"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.85471"
                        y3="-0.73115"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.66903"
                        y3="0.00016"
                        z3="-0.00021"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.19047"
                        y3="2.22493"
                        z3="0.00014"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.19013"
                        y3="-2.22492"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.7454"
                        y3="1.3626"
                        z3="0.00042"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.74519"
                        y3="-1.36299"
                        z3="0.00035"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="C 6 H 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</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/C6H4O/c7-5-6-3-1-2-4-6/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,3,4,7,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1/rA:11O1C3C3C3C3C3C2HHHH/rB:;s2;s2;s3;s4s5;s1s2;s3;s4;s5;s6;/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-25976.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=000138330-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">000138330</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">16 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">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">0.000106 0.000031 0.000437 0.000142</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.020963e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                  </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="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">241.4905755201</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">24</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.870051"
                                 y3="0.00019"
                                 z3="-0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.324274"
                                 y3="0.000041"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.5453"
                                 y3="1.194328"
                                 z3="0.000153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.545115"
                                 y3="-1.194377"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.854826"
                                 y3="0.730898"
                                 z3="0.000284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.854713"
                                 y3="-0.731151"
                                 z3="0.000248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.669025"
                                 y3="0.000158"
                                 z3="-0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.19047"
                                 y3="2.224928"
                                 z3="0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.19013"
                                 y3="-2.224924"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.745404"
                                 y3="1.362602"
                                 z3="0.000415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.745193"
                                 y3="-1.362992"
                                 z3="0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C6H4O/c7-5-6-3-1-2-4-6/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,3,4,7,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1/rA:11O1C3C3C3C3C3C2HHHH/rB:;s2;s2;s3;s4s5;s1s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 2.545777 0.000000 3.618092 1.477322 0.000000 3.618059 1.477319 2.388705 0.000000 4.781046 2.298397 1.389110 2.328525 0.000000 4.781031 2.298396 2.328526 1.389110 1.462049 0.000000 1.201026 1.344751 2.515806 2.515816 3.598820 3.598825 0.000000 3.783682 2.283656 1.089973 3.437647 2.236561 3.392360 2.899538 0.000000 3.783628 2.283655 3.437649 1.089973 3.392359 2.236559 2.899560 4.449852 0.000000 5.778365 3.358496 2.206530 3.373339 1.091870 2.275331 4.619896 2.696534 4.404517 0.000000 5.778342 3.358495 3.373339 2.206530 2.275330 1.091869 4.619902 4.404518 2.696530 2.725594 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.864858"
                                 y3="0.000015"
                                 z3="-0.000325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.319081"
                                 y3="-0.000009"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.550412"
                                 y3="-1.194355"
                                 z3="0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.550389"
                                 y3="1.19435"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.85997"
                                 y3="-0.731014"
                                 z3="0.000247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.859956"
                                 y3="0.731035"
                                 z3="0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.663832"
                                 y3="-0.000034"
                                 z3="-0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.195512"
                                 y3="-2.224931"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.195474"
                                 y3="2.224921"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.750505"
                                 y3="-1.362778"
                                 z3="0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.750479"
                                 y3="1.362816"
                                 z3="0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/C6H4O/c7-5-6-3-1-2-4-6/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,3,4,7,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1/rA:11O1C3C3C3C3C3C2HHHH/rB:;s2;s2;s3;s4s5;s1s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.3145404 1.8650557 1.5233494</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= 1275 NPrTT= 6714 LenC2= 1245 LenP2D= 4965.</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= 78 RedAO= T EigKep= 1.84D-03 NBF= 78</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78</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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11.</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">-305.623633957961</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.591441628748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032192329212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.538500914436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052940714312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.577582076282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039081161846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.794281238083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216699161802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.797030364085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002749126002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800108232940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003077868854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800116456376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008223437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800127392039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010935663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800183922045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056530005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800183100462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000821582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800183996755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000896293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800184017719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800184025175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800184025965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800184026008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-305.800184026013</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">-305.800184026</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">3.042728223855e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.195230742323e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.436671603917e+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=5684325.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       37888 IEndB=       37888 NGot=   939524096 MDV=   934738388</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   934738388 LenY=   934731863</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=   3081 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=    11.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     12 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=11111111111</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= 939523904 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=5659228.</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= 3081 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 0 Test12= 3.60D-15 2.78D-09 XBig12= 4.37D+02 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 33 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 1 Test12= 3.60D-15 2.78D-09 XBig12= 1.40D+02 3.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 2 Test12= 3.60D-15 2.78D-09 XBig12= 1.05D+00 2.71D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 3 Test12= 3.60D-15 2.78D-09 XBig12= 8.91D-04 1.07D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 3.60D-15 2.78D-09 XBig12= 2.50D-07 9.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 3.60D-15 2.78D-09 XBig12= 2.36D-11 9.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 3.60D-15 2.78D-09 XBig12= 3.15D-15 1.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 165 with 36 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 64.27 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">108.737 0.000 59.158 0.010 -0.001 24.900</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">307.723 0.000 110.331 0.031 -0.001 33.985</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">PT139.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T16:00:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="24">-18.87080 -10.05599 -9.94890 -9.91476 -9.91475 -9.90429 -9.90410 -1.06631 -0.80272 -0.70577 -0.64631 -0.56206 -0.49971 -0.48212 -0.47090 -0.42567 -0.42484 -0.37975 -0.36244 -0.33923 -0.33615 -0.32782 -0.22025 -0.19562</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="54">-0.11426 -0.08328 0.02883 0.05633 0.05921 0.11020 0.12229 0.13316 0.16001 0.19269 0.19554 0.22614 0.23985 0.24103 0.25400 0.30902 0.32975 0.33661 0.35402 0.36974 0.37179 0.38855 0.39275 0.40550 0.41022 0.42861 0.44464 0.45961 0.53081 0.59894 0.60787 0.64380 0.65443 0.65782 0.72715 0.78877 0.79584 0.85663 0.88020 0.92684 0.98098 1.04203 1.13671 1.16619 1.28681 1.38628 1.58621 22.23926 22.43968 22.50824 22.60437 22.69142 22.72648 41.41583</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="11">O C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="11">-0.078626 0.250711 -0.390205 -0.390205 -0.247711 -0.247710 0.104773 0.257896 0.257897 0.241590 0.241591</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.078626 0.250711 -0.132308 -0.132308 -0.006122 -0.006119 0.104773</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">1.69597227e-01 -1.65437822e-05 7.77690762e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.08737135e+02 3.78909934e-05 5.91581795e+01 1.00804563e-02 -6.63150940e-04 2.48999326e+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">-17.8891 -8.6224 0.0005 0.0006 0.0009 3.5679 139.9821 150.4581 476.4052</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="27">A|A|A|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="27">139.9821 150.4553 476.4052 542.1148 561.5702 591.0848 615.1827 703.2621 739.9169 823.2419 881.2857 887.9842 906.7380 1026.7995 1075.1099 1083.3169 1191.6170 1276.1153 1310.0586 1393.4462 1458.6042 1519.2050 2093.8603 3178.8916 3193.1247 3213.4769 3224.9571</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="27">5.8184 5.9795 9.7290 8.3350 2.9032 3.3912 8.5720 1.2681 1.2730 5.8673 1.2853 3.4731 1.3706 2.2035 1.2697 1.0772 2.4428 1.7547 3.3778 3.7968 6.0259 4.8613 12.6256 1.0875 1.0920 1.1009 1.1092</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="27">0.0672 0.0798 1.3010 1.4432 0.5394 0.6981 1.9113 0.3695 0.4106 2.3429 0.5881 1.6135 0.6639 1.3688 0.8647 0.7448 2.0437 1.6836 3.4156 4.3435 7.5535 6.6106 32.6135 6.4747 6.5598 6.6980 6.7970</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="27">0.2582 0.9473 2.7218 1.7494 0.0000 18.5666 4.2765 0.0000 164.3465 0.5667 0.0039 36.1796 0.0000 0.0249 17.7796 9.1066 0.2247 3.5102 1.7232 8.8271 75.5003 0.2654 978.6900 3.5538 2.5001 6.2347 6.2269</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="11">8 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="891">0.00 0.00 0.29 0.00 0.00 -0.39 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 0.48 0.00 0.00 0.48 0.00 0.37 0.00 0.00 -0.30 0.00 0.20 -0.14 0.00 -0.20 -0.14 0.00 0.12 0.09 0.00 -0.12 0.09 0.00 0.00 -0.12 0.00 0.38 -0.20 0.00 -0.38 -0.20 0.00 0.23 0.25 0.00 -0.23 0.25 0.00 0.00 0.00 0.28 0.00 0.00 0.14 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.76 0.00 0.00 0.34 0.00 0.00 0.34 0.00 0.00 -0.05 0.00 0.00 -0.05 0.43 0.00 0.00 0.17 0.00 0.00 -0.22 -0.09 0.00 -0.22 0.09 0.00 -0.27 -0.01 0.00 -0.27 0.01 0.00 0.35 0.00 0.00 -0.38 -0.03 0.00 -0.38 0.03 0.00 -0.22 0.07 0.00 -0.22 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 0.62 0.00 0.00 -0.62 0.00 0.00 0.02 0.00 0.00 0.36 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.62 0.00 0.00 -0.62 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 0.12 0.00 -0.10 0.19 0.00 0.10 0.19 0.00 -0.07 -0.03 0.00 0.07 -0.03 0.00 0.00 -0.72 0.00 -0.23 0.24 0.00 0.23 0.24 0.00 -0.17 -0.16 0.00 0.17 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.66 0.00 0.00 0.66 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.48 0.00 0.00 -0.48 0.00 0.00 -0.51 0.00 0.00 -0.51 0.00 0.00 0.00 0.00 0.17 0.00 0.18 0.14 0.00 -0.18 0.14 0.00 0.30 -0.25 0.00 -0.30 -0.25 0.00 0.00 0.02 0.00 -0.18 0.26 0.00 0.18 0.26 0.00 0.42 -0.09 0.00 -0.42 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.46 0.00 0.00 -0.46 0.00 0.00 0.52 0.00 0.00 0.52 0.08 0.00 0.00 -0.06 0.00 0.00 -0.06 0.31 0.00 -0.06 -0.31 0.00 0.05 -0.01 0.00 0.05 0.01 0.00 0.03 0.00 0.00 -0.18 0.37 0.00 -0.18 -0.37 0.00 -0.24 -0.41 0.00 -0.24 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 -0.29 0.00 0.00 -0.63 0.00 0.00 0.63 0.04 0.00 0.00 -0.05 0.00 0.00 0.03 0.10 0.00 0.03 -0.10 0.00 -0.07 0.19 0.00 -0.07 -0.19 0.00 0.01 0.00 0.00 0.38 -0.01 0.00 0.38 0.01 0.00 0.14 0.53 0.00 0.14 -0.53 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.05 0.08 0.00 -0.05 0.08 0.00 -0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.02 0.00 0.46 -0.05 0.00 -0.46 -0.05 0.00 -0.31 -0.42 0.00 0.31 -0.42 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 0.02 0.01 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.50 -0.17 0.00 0.50 0.17 0.00 -0.30 -0.36 0.00 -0.30 0.36 0.00 0.00 0.02 0.00 0.00 0.32 0.00 0.02 -0.11 0.00 -0.02 -0.11 0.00 -0.03 -0.02 0.00 0.03 -0.02 0.00 0.00 -0.05 0.00 0.56 -0.31 0.00 -0.56 -0.31 0.00 0.09 0.13 0.00 -0.09 0.13 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.11 -0.10 0.00 -0.11 -0.10 0.00 0.01 0.08 0.00 -0.01 0.08 0.00 0.00 -0.02 0.00 -0.41 0.07 0.00 0.41 0.07 0.00 -0.34 -0.43 0.00 0.34 -0.43 0.00 -0.16 0.00 0.00 0.31 0.00 0.00 0.10 0.01 0.00 0.10 -0.01 0.00 -0.09 0.15 0.00 -0.09 -0.15 0.00 0.02 0.00 0.00 -0.35 0.19 0.00 -0.35 -0.19 0.00 -0.42 -0.25 0.00 -0.42 0.25 0.00 0.12 0.00 0.00 -0.26 0.00 0.00 0.01 -0.13 0.00 0.01 0.13 0.00 0.12 0.23 0.00 0.12 -0.23 0.00 -0.03 0.00 0.00 -0.42 -0.02 0.00 -0.42 0.02 0.00 -0.29 -0.34 0.00 -0.29 0.34 0.00 0.09 0.00 0.00 -0.27 0.00 0.00 0.35 0.02 0.00 0.35 -0.02 0.00 -0.22 -0.13 0.00 -0.22 0.13 0.00 -0.01 0.00 0.00 -0.41 0.30 0.00 -0.41 -0.30 0.00 -0.09 0.11 0.00 -0.09 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.27 0.05 0.00 -0.27 0.05 0.00 -0.30 -0.12 0.00 0.30 -0.12 0.00 0.00 0.01 0.00 -0.17 0.25 0.00 0.17 0.25 0.00 0.07 0.48 0.00 -0.07 0.48 0.00 0.41 0.00 0.00 0.32 0.00 0.00 0.02 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.01 0.00 -0.85 0.00 0.00 -0.01 0.03 0.00 -0.01 -0.03 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.05 0.03 0.00 0.05 0.03 0.00 0.00 0.00 0.00 0.08 0.24 0.00 -0.08 0.24 0.00 0.54 -0.38 0.00 -0.54 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.01 0.03 0.00 -0.04 0.03 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.13 0.39 0.00 0.13 -0.39 0.00 0.46 -0.33 0.00 0.46 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 -0.02 0.06 0.00 -0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.22 -0.62 0.00 0.22 -0.62 0.00 0.21 -0.14 0.00 -0.21 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.02 0.05 0.00 0.03 -0.02 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.19 0.54 0.00 0.19 -0.54 0.00 -0.33 0.24 0.00 -0.33 -0.24 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="11">8 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="11">15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">92.02621</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">217.05844 967.66074 1184.71918</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 -1.2E-4 0.0 1.0 2.0E-5 1.2E-4 -2.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.39903 0.08951 0.07311</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.31454 1.86506 1.52335</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">204907.2</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="27">201.40 216.47 685.44 779.98 807.97 850.44 885.11 1011.84 1064.57 1184.46 1267.97 1277.61 1304.59 1477.33 1546.84 1558.65 1714.47 1836.04 1884.88 2004.86 2098.60 2185.79 3012.59 4573.71 4594.19 4623.47 4639.99</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.078045</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.083711</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.084655</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.048454</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-305.722139</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.870051"
                        y3="0.00019"
                        z3="-0.000288">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000106179 0.000003400 -0.000003948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000082845 0.000006190 0.000012378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006264 0.000017145 -0.000010073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006937 -0.000020360 -0.000011163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000036609 -0.000044835 0.000002066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000035708 0.000046558 0.000004118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000062103 -0.000008052 0.000006421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003177 0.000010287 -0.000000484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002798 -0.000009900 -0.000000676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000013262 0.000020819 0.000000607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000013060 -0.000021251 0.000000754</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.324274"
                        y3="0.000041"
                        z3="-0.000059"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5453"
                        y3="1.194328"
                        z3="0.000153"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.545115"
                        y3="-1.194377"
                        z3="0.000109"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.854826"
                        y3="0.730898"
                        z3="0.000284"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.854713"
                        y3="-0.731151"
                        z3="0.000248"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.669025"
                        y3="0.000158"
                        z3="-0.000212"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.19047"
                        y3="2.224928"
                        z3="0.000141"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.19013"
                        y3="-2.224924"
                        z3="0.000059"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.745404"
                        y3="1.362602"
                        z3="0.000415"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.745193"
                        y3="-1.362992"
                        z3="0.000349"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/C6H4O/c7-5-6-3-1-2-4-6/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,3,4,7,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.1/rA:11O1C3C3C3C3C3C2HHHH/rB:;s2;s2;s3;s4s5;s1s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
