<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213861</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Nov-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">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.40925"
                        y3="1.16526"
                        z3="0.04135"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.98297"
                        y3="-0.14305"
                        z3="0.39837"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.20826"
                        y3="-1.28818"
                        z3="-0.26116"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.27677"
                        y3="-1.21101"
                        z3="0.12469"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.42282"
                        y3="-0.02706"
                        z3="-0.07637"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.79019"
                        y3="0.18776"
                        z3="-0.02553"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.95782"
                        y3="1.23718"
                        z3="-0.06795"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.91085"
                        y3="-0.1908"
                        z3="1.50734"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.64114"
                        y3="-2.26073"
                        z3="0.03123"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.30766"
                        y3="-1.22375"
                        z3="-1.36295"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.42445"
                        y3="-1.55234"
                        z3="1.17005"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.86499"
                        y3="-1.90427"
                        z3="-0.50897"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.8973"
                        y3="0.87301"
                        z3="0.33903"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.0180"
                        y3="-0.8952"
                        z3="0.22311"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.48155"
                        y3="0.06886"
                        z3="-1.16834"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.86416"
                        y3="0.30473"
                        z3="-0.10738"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.21163"
                        y3="2.28367"
                        z3="-0.20722"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
               </bondArray>
               <formula concise="C6H10O"/>
               <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/C6H10O/c1-6-4-2-3-5-7-6/h3,5-6H,2,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,6,3,7,2,1/CRV:3.3,5.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/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-21256.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=000213861.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213861</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">2 7 3 5 8 4 9 10 6 11 12 13 14 15 7 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.4725 1.3733 1.5318 1.5205 1.1123 1.5363 1.104 1.1081 1.4976 1.1095 1.1082 1.099 1.0943 1.0978 1.3401 1.0834 1.0858</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">2 1 1 1 3 3 5 2 2 2 4 4 9 3 3 3 6 6 11 2 2 2 13 13 14 4 4 7 1 1 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">7 3 5 8 5 8 8 4 9 10 9 10 10 6 11 12 11 12 12 13 14 15 14 15 15 7 16 16 6 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">116.98 111.2695 103.0307 104.7501 113.6726 111.3687 112.0827 110.0711 110.2565 109.8315 110.902 109.482 106.2235 110.6783 110.4773 109.7576 109.646 110.1801 105.9989 110.689 111.6579 111.5867 108.1465 106.339 108.2059 121.4432 116.6322 121.922 125.0826 107.0605 127.8502</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 7 7 2 2 1 1 1 5 5 5 8 8 8 1 1 1 3 3 3 8 8 8 2 2 2 9 9 9 10 10 10 3 3 11 11 12 12 4 4 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">2 2 2 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">3 5 8 6 17 4 9 10 4 9 10 4 9 10 13 14 15 13 14 15 13 14 15 6 11 12 6 11 12 6 11 12 7 16 7 16 7 16 1 17 1 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">37.0121 159.1755 -83.4398 -7.9878 172.889 -56.3628 -179.0274 64.2498 -172.1379 65.1974 -51.5253 60.1048 -62.5599 -179.2826 53.0823 173.6242 -65.135 173.6138 -65.8443 55.3966 -58.9987 61.5432 -177.2159 46.6836 -74.954 168.511 168.9674 47.3298 -69.2052 -74.1391 164.2233 47.6883 -19.3263 160.0984 102.7994 -77.7759 -140.9051 38.5196 -1.2263 177.7121 179.3796 -1.682</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1953 NPrTT= 9768 LenC2= 1933 LenP2D= 7365.</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= 90 RedAO= T EigKep= 2.37D-03 NBF= 90</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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 100</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="45">0.00334 0.00497 0.00635 0.01431 0.01933 0.02656 0.03531 0.03716 0.04432 0.04687 0.05178 0.05695 0.05732 0.05830 0.07956 0.08132 0.08660 0.09071 0.11526 0.13193 0.15975 0.15988 0.16013 0.16169 0.16643 0.18848 0.20627 0.23152 0.28077 0.28681 0.30668 0.31983 0.32380 0.32675 0.32761 0.32853 0.33301 0.33826 0.34320 0.34439 0.35299 0.35843 0.36753 0.48674 0.56230</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.56123532D-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">0.00049190 0.00000019</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000137 0.00000136</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="90">2.82995 2.65276 2.91540 2.88745 2.09978 2.92767 2.09039 2.09212 2.86964 2.09756 2.09291 2.08533 2.08820 2.08681 2.57094 2.06928 2.06761 2.00435 1.92833 1.84362 1.85382 1.99546 1.90599 1.93083 1.93302 1.90570 1.89175 1.93761 1.91746 1.87687 1.91984 1.92450 1.91614 1.93344 1.91855 1.85030 1.92779 1.92714 1.92796 1.89404 1.88944 1.89651 2.12849 2.08865 2.06523 2.18687 1.92812 2.16817 0.72750 2.89419 -1.33754 -0.17972 2.96868 -1.04790 3.09647 1.05677 -3.12461 1.01976 -1.01994 0.98499 -1.15383 3.08966 0.94446 3.03952 -1.14541 3.06838 -1.11974 0.97852 -1.05448 1.04059 3.13885 0.78936 -1.34808 2.90272 2.90949 0.77206 -1.26033 -1.29996 2.84579 0.81340 -0.25504 2.84241 1.87710 -1.30863 -2.36695 0.73049 -0.06753 3.06636 3.11764 -0.03166</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="90">-0.00003 0.00005 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00006 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00004 0.00008 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="90">-0.00006 0.00002 0.00000 -0.00011 -0.00002 0.00001 0.00002 0.00005 0.00002 0.00007 0.00004 0.00007 -0.00001 0.00011 0.00005 0.00005 0.00001 0.00017 -0.00010 -0.00010 0.00004 0.00001 0.00007 0.00008 0.00011 0.00017 -0.00008 -0.00014 0.00008 -0.00014 0.00026 0.00011 -0.00018 -0.00008 0.00000 -0.00013 0.00003 0.00006 0.00002 -0.00001 -0.00011 0.00000 -0.00006 -0.00044 0.00051 -0.00013 0.00001 0.00012 0.00041 0.00030 0.00036 -0.00064 -0.00065 0.00032 0.00031 0.00043 0.00052 0.00050 0.00063 0.00035 0.00034 0.00046 -0.00011 -0.00006 -0.00001 -0.00030 -0.00025 -0.00020 -0.00014 -0.00009 -0.00004 -0.00061 -0.00076 -0.00056 -0.00042 -0.00057 -0.00037 -0.00063 -0.00078 -0.00058 0.00051 0.00093 0.00077 0.00119 0.00057 0.00099 0.00013 0.00014 -0.00026 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="90">-0.00004 0.00008 -0.00002 0.00007 0.00003 -0.00010 0.00000 -0.00003 0.00015 -0.00006 0.00003 -0.00004 0.00003 -0.00008 -0.00007 -0.00008 -0.00001 -0.00002 -0.00002 0.00008 0.00017 0.00000 -0.00002 -0.00018 0.00002 -0.00009 0.00006 -0.00009 0.00000 0.00010 0.00006 0.00003 -0.00002 -0.00008 -0.00006 0.00007 0.00001 -0.00007 -0.00007 0.00003 0.00008 0.00002 -0.00007 -0.00006 0.00013 0.00002 -0.00002 0.00000 0.00007 0.00010 0.00001 0.00017 -0.00025 -0.00006 0.00010 -0.00001 -0.00014 0.00002 -0.00009 0.00012 0.00028 0.00017 0.00021 0.00021 0.00015 0.00024 0.00024 0.00017 0.00006 0.00006 0.00000 -0.00017 -0.00013 -0.00022 -0.00033 -0.00029 -0.00038 -0.00026 -0.00022 -0.00031 0.00042 0.00038 0.00044 0.00041 0.00045 0.00041 -0.00045 0.00003 -0.00041 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="90">-0.00010 0.00010 -0.00003 -0.00004 0.00001 -0.00009 0.00002 0.00002 0.00016 0.00001 0.00007 0.00003 0.00002 0.00003 -0.00002 -0.00003 0.00001 0.00016 -0.00012 -0.00002 0.00021 0.00000 0.00005 -0.00010 0.00013 0.00008 -0.00002 -0.00023 0.00008 -0.00004 0.00032 0.00014 -0.00021 -0.00015 -0.00005 -0.00006 0.00004 -0.00001 -0.00004 0.00003 -0.00003 0.00003 -0.00013 -0.00050 0.00064 -0.00011 -0.00001 0.00012 0.00048 0.00040 0.00037 -0.00047 -0.00090 0.00026 0.00041 0.00042 0.00037 0.00052 0.00054 0.00047 0.00062 0.00063 0.00010 0.00015 0.00014 -0.00007 -0.00002 -0.00002 -0.00008 -0.00004 -0.00004 -0.00078 -0.00090 -0.00078 -0.00075 -0.00086 -0.00075 -0.00089 -0.00100 -0.00089 0.00093 0.00131 0.00121 0.00160 0.00102 0.00140 -0.00032 0.00017 -0.00067 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="90">2.82985 2.65286 2.91537 2.88741 2.09979 2.92758 2.09041 2.09214 2.86980 2.09757 2.09298 2.08536 2.08823 2.08684 2.57092 2.06925 2.06762 2.00451 1.92821 1.84359 1.85403 1.99546 1.90604 1.93072 1.93315 1.90578 1.89173 1.93738 1.91754 1.87683 1.92016 1.92463 1.91593 1.93329 1.91850 1.85025 1.92783 1.92713 1.92792 1.89406 1.88941 1.89654 2.12836 2.08815 2.06587 2.18676 1.92811 2.16829 0.72798 2.89459 -1.33717 -0.18019 2.96777 -1.04763 3.09688 1.05720 -3.12423 1.02028 -1.01940 0.98546 -1.15322 3.09029 0.94456 3.03966 -1.14527 3.06831 -1.11976 0.97849 -1.05456 1.04055 3.13880 0.78857 -1.34898 2.90194 2.90874 0.77120 -1.26107 -1.30085 2.84479 0.81252 -0.25411 2.84372 1.87832 -1.30704 -2.36594 0.73189 -0.06785 3.06652 3.11697 -0.03184</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">0.000079 0.000016 0.002230 0.000492</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">-1.052698e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">2 7 3 5 8 4 9 10 6 11 12 13 14 15 7 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.4975 1.4038 1.5428 1.528 1.1112 1.5493 1.1062 1.1071 1.5185 1.11 1.1075 1.1035 1.105 1.1043 1.3605 1.095 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">2 1 1 1 3 3 5 2 2 2 4 4 9 3 3 3 6 6 11 2 2 2 13 13 14 4 4 7 1 1 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">7 3 5 8 5 8 8 4 9 10 9 10 10 6 11 12 11 12 12 13 14 15 14 15 15 7 16 16 6 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">114.841 110.4853 105.6315 106.2159 114.3314 109.2054 110.6282 110.7539 109.1886 108.3892 111.0168 109.8624 107.5366 109.9985 110.2655 109.7865 110.778 109.9247 106.0146 110.4544 110.4171 110.4642 108.5203 108.257 108.6621 121.9536 119.6707 118.3289 125.2984 110.4733 124.227</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">7 7 7 2 2 1 1 1 5 5 5 8 8 8 1 1 1 3 3 3 8 8 8 2 2 2 9 9 9 10 10 10 3 3 11 11 12 12 4 4 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">2 2 2 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">3 5 8 6 17 4 9 10 4 9 10 4 9 10 13 14 15 13 14 15 13 14 15 6 11 12 6 11 12 6 11 12 7 16 7 16 7 16 1 17 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">41.6826 165.825 -76.6353 -10.297 170.0927 -60.04 177.4146 60.5486 -179.0268 58.4278 -58.4382 56.4357 -66.1097 177.0243 54.1133 174.1515 -65.627 175.8052 -64.1566 56.0649 -60.4171 59.6211 179.8426 45.2267 -77.2393 166.3136 166.7017 44.2357 -72.2114 -74.4822 163.0517 46.6046 -14.6126 162.8581 107.5502 -74.9791 -135.6165 41.8542 -3.8692 175.6893 178.6274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.409247"
                                 y3="1.165256"
                                 z3="0.041347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.982968"
                                 y3="-0.143049"
                                 z3="0.398371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.208255"
                                 y3="-1.288176"
                                 z3="-0.261161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.276769"
                                 y3="-1.211006"
                                 z3="0.124689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.422816"
                                 y3="-0.027062"
                                 z3="-0.076366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.790185"
                                 y3="0.187762"
                                 z3="-0.025529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.957816"
                                 y3="1.237183"
                                 z3="-0.067947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.910848"
                                 y3="-0.190799"
                                 z3="1.507341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.641143"
                                 y3="-2.260731"
                                 z3="0.031232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.307658"
                                 y3="-1.223746"
                                 z3="-1.36295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.424449"
                                 y3="-1.552335"
                                 z3="1.170053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.864985"
                                 y3="-1.904266"
                                 z3="-0.508967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.8973"
                                 y3="0.873009"
                                 z3="0.339025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.018004"
                                 y3="-0.895197"
                                 z3="0.223112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.481553"
                                 y3="0.068855"
                                 z3="-1.168345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.864157"
                                 y3="0.304731"
                                 z3="-0.107383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.211629"
                                 y3="2.28367"
                                 z3="-0.207222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                        </bondArray>
                        <formula concise="C6H10O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0729 -1.6414 0.2374</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-41.1096 -42.6161 -43.7580</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4897 0.6165 -0.3703</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3850 -0.1215 -1.2634 -1.4897 0.6165 -0.3703</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.6218 10.4075 -1.2188 -6.5095 2.5879 -1.1465 1.3527 0.8882 -1.2219 0.2887</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-590.5469 -299.9768 -80.3282 1.0923 4.6648 -13.0611 -4.3206 -3.2070 -1.6187 -148.1333 -120.6074 -67.9273 -0.8668 3.8931 3.0386</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.414264"
                                 y3="1.20925"
                                 z3="-0.074376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.992919"
                                 y3="-0.10675"
                                 z3="0.345088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.209675"
                                 y3="-1.270324"
                                 z3="-0.297363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.278067"
                                 y3="-1.234596"
                                 z3="0.133388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.469201"
                                 y3="-0.05044"
                                 z3="-0.044932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.813627"
                                 y3="0.182891"
                                 z3="0.03395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.988555"
                                 y3="1.256919"
                                 z3="-0.09504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.881436"
                                 y3="-0.156854"
                                 z3="1.449501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.682575"
                                 y3="-2.228583"
                                 z3="-0.01144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.284991"
                                 y3="-1.176449"
                                 z3="-1.397905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.388784"
                                 y3="-1.62581"
                                 z3="1.166227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.872123"
                                 y3="-1.908797"
                                 z3="-0.514033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.948584"
                                 y3="0.844271"
                                 z3="0.387985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.999966"
                                 y3="-0.946489"
                                 z3="0.324493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.576928"
                                 y3="-0.003556"
                                 z3="-1.142957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.895102"
                                 y3="0.354285"
                                 z3="0.024054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.334478"
                                 y3="2.28513"
                                 z3="-0.237342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                        </bondArray>
                        <formula concise="C6H10O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10O/c1-6-4-2-3-5-7-6/h3,5-6H,2,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,6,3,7,2,1/CRV:3.3,5.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 1.497547 0.000000 2.497972 1.542763 0.000000 2.979854 2.544451 1.549258 0.000000 2.410488 1.527971 2.580173 3.933960 0.000000 2.455330 2.838556 2.513037 1.518546 4.289905 0.000000 1.403781 2.445311 2.804220 2.518659 3.696996 1.360484 0.000000 2.099212 1.111156 2.177753 2.749024 2.183038 3.063099 2.807352 0.000000 3.448862 2.173845 1.106186 2.202976 2.817350 3.471066 3.866315 2.542824 0.000000 2.731299 2.164126 1.107103 2.188924 2.805210 2.881356 3.039845 3.082700 1.785313 0.000000 3.581570 2.941823 2.196256 1.109983 4.339671 2.175763 3.171925 2.718819 2.457797 3.094870 0.000000 3.891411 3.491980 2.188260 1.107522 4.745592 2.163069 3.313308 3.808787 2.623232 2.443503 1.771149 0.000000 2.601877 2.175066 3.527440 4.717106 1.103510 4.820936 3.988064 2.530251 3.838850 3.790441 5.051706 5.624255 0.000000 3.390009 2.175735 2.877029 4.291980 1.105029 4.952837 4.575950 2.525339 2.669629 3.223449 4.520080 5.036508 1.792622 0.000000 2.699977 2.175778 2.814892 4.243289 1.104293 4.549379 3.924232 3.101457 3.133632 2.587209 4.867331 4.880527 1.789056 1.794852 0.000000 3.419438 3.928399 3.518849 2.269647 5.379991 1.095016 2.112783 4.068832 4.412736 3.805010 2.737577 2.541173 5.875474 6.044344 5.606520 0.000000 2.059654 3.387785 3.876759 3.539646 4.467648 2.173152 1.094134 3.703917 4.949055 3.994010 4.155528 4.237293 4.561987 5.435662 4.621398 2.496405 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.5688846 2.3981604 1.6802673</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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1953 NPrTT= 9768 LenC2= 1931 LenP2D= 7343.</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= 90 RedAO= T EigKep= 2.71D-03 NBF= 90</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-309.258551149354</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.308832319087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050281169734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.408746246244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099913927156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.410584622379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001838376135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.419100937142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008516314763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.419492834436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000391897294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.419500380833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007546397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.419501684679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001303846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.419533094103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031409424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.419533152564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.419533151596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.419533156400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.419533157203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.419533157235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.419533157238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-309.419533157</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.081255256931e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.344768398427e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.152411986761e+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=9352926.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       43964 IEndB=       43964 NGot=   402653184 MDV=   394222661</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   394222661 LenY=   394214120</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=   4095 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">2.86640169e-02 -6.45767762e-01 9.34125613e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013906190 0.008014337 -0.001727998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008030678 0.000197029 -0.000950029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000466112 -0.005155842 -0.001648487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002067733 -0.012672689 0.001761459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006985906 0.000409569 0.003368904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014035817 -0.009370699 0.000795124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001928114 0.017716171 -0.002823203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001880938 -0.005186708 -0.001458497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001650003 -0.000310764 0.002050903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000827409 0.002725012 0.000904636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000534604 -0.002176805 0.000275482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000101518 0.000187603 0.000608962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000664916 0.002349556 0.003275159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003369012 -0.006086080 0.002371556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003153281 -0.001098416 -0.004533582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006550487 0.006730167 -0.000748533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009749630 0.003728557 -0.001521856</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017716171</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005515261</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">-309.423876203518</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423898980502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022776984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423898881686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899125371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899166909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899175298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899175527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899175538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899175539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-309.423899176</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.078203773627e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.337470947837e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.117985558149e+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=9352412.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       43964 IEndB=       43964 NGot=   402653184 MDV=   394222661</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   394222661 LenY=   394214120</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=   4095 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="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                     <array dataType="xsd:string" dictRef="x:label" size="90">O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="90">-18.774760 -9.952947 -9.937759 -9.900288 -9.898240 -9.886186 -9.885846 -0.949037 -0.727253 -0.705739 -0.629091 -0.571709 -0.552036 -0.477184 -0.439836 -0.413087 -0.399049 -0.385927 -0.357241 -0.343810 -0.332702 -0.323265 -0.318946 -0.289915 -0.273941 -0.257406 -0.177300 0.002089 0.067515 0.095246 0.101140 0.116990 0.123729 0.139278 0.150837 0.156025 0.160639 0.175769 0.184017 0.191023 0.203737 0.213575 0.227176 0.251511 0.264793 0.272861 0.298692 0.304906 0.313119 0.332308 0.342690 0.353901 0.373226 0.394207 0.400523 0.405800 0.444639 0.455874 0.478110 0.514132 0.529011 0.563146 0.655088 0.700937 0.833805 0.862485 0.868259 0.881580 0.914888 0.959062 0.989055 1.011552 1.053298 1.083157 1.104170 1.110477 1.159194 1.168122 1.200356 1.245999 1.324891 1.406950 1.736165 22.385859 22.497529 22.598792 22.632859 22.638457 22.690402 41.535833</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="90">29.116861 15.960630 15.957531 15.958225 15.957426 15.957113 15.956044 2.499503 1.496861 1.548000 1.533886 1.501962 1.560014 1.229127 1.135885 1.387854 1.226234 1.010245 1.211372 1.270842 1.298775 1.313435 1.365556 1.371533 1.482564 1.912341 1.690371 1.552185 2.027267 1.102462 1.202454 1.206871 1.152571 1.200611 1.354776 1.177460 1.455433 1.252123 1.197492 1.179946 1.175162 1.144980 1.479445 1.471645 1.357313 1.161531 1.384671 1.373819 1.474464 1.662475 1.583299 1.538070 2.094974 1.537985 1.626986 1.946793 2.371835 2.127237 2.079622 2.442568 1.552233 2.428455 2.017290 2.335089 2.846914 2.854476 2.870366 2.936951 2.895173 3.111172 2.995788 2.939353 2.595117 2.574943 2.646467 2.787069 2.656798 2.647023 2.681561 2.776996 2.733270 2.847911 5.173201 57.399130 57.412875 57.408481 57.396051 57.379359 57.380920 105.846180</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.078203773627D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT268.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-26T01:20:35.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.242394 0.022783 -0.434265 -0.431964 -0.724623 -0.240168 -0.148629 0.218254 0.209145 0.220303 0.213563 0.214792 0.238230 0.206775 0.228415 0.219794 0.229989</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="22">-9.88619 -9.88585 -0.94904 -0.72725 -0.70574 -0.62909 -0.57171 -0.55204 -0.47718 -0.43984 -0.41309 -0.39905 -0.38593 -0.35724 -0.34381 -0.33270 -0.32326 -0.31895 -0.28992 -0.27394 -0.25741 -0.17730</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="63">0.00209 0.06752 0.09525 0.10114 0.11699 0.12373 0.13928 0.15084 0.15603 0.16064 0.17577 0.18402 0.19102 0.20374 0.21358 0.22718 0.25151 0.26479 0.27286 0.29869 0.30491 0.31312 0.33231 0.34269 0.35390 0.37323 0.39421 0.40052 0.40580 0.44464 0.45587 0.47811 0.51413 0.52901 0.56315 0.65509 0.70094 0.83381 0.86249 0.86826 0.88158 0.91489 0.95906 0.98906 1.01155 1.05330 1.08316 1.10417 1.11048 1.15919 1.16812 1.20036 1.24600 1.32489 1.40695 1.73617 22.38586 22.49753 22.59879 22.63286 22.63846 22.69040 41.53583</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="90">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="90">-18.77476 -9.95295 -9.93776 -9.90029 -9.89824 -9.88619 -9.88585 -0.94904 -0.72725 -0.70574 -0.62909 -0.57171 -0.55204 -0.47718 -0.43984 -0.41309 -0.39905 -0.38593 -0.35724 -0.34381 -0.33270 -0.32326 -0.31895 -0.28992 -0.27394 -0.25741 -0.17730 0.00209 0.06752 0.09525 0.10114 0.11699 0.12373 0.13928 0.15084 0.15603 0.16064 0.17577 0.18402 0.19102 0.20374 0.21358 0.22718 0.25151 0.26479 0.27286 0.29869 0.30491 0.31312 0.33231 0.34269 0.35390 0.37323 0.39421 0.40052 0.40580 0.44464 0.45587 0.47811 0.51413 0.52901 0.56315 0.65509 0.70094 0.83381 0.86249 0.86826 0.88158 0.91489 0.95906 0.98906 1.01155 1.05330 1.08316 1.10417 1.11048 1.15919 1.16812 1.20036 1.24600 1.32489 1.40695 1.73617 22.38586 22.49753 22.59879 22.63286 22.63846 22.69040 41.53583</array>
                        <matrix cols="90"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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-0.15226 -0.03421 0.07374 0.04814 0.01502 -0.01962 -0.11934</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="90">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|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="90">1.13239 0.85934 0.95002 0.90265 1.02785 1.10832 1.27976 0.22425 0.31924 0.45396 1.17450 0.81410 0.74825 0.52927 0.87282 0.73184 0.92176 0.01289 0.03259 0.13371 1.17428 0.81428 0.72387 0.62183 0.86687 0.89033 0.91052 0.06824 0.16976 0.19095 1.17427 0.81427 0.72497 0.63341 0.86855 0.88270 0.91782 0.08823 0.12334 0.19284 1.17423 0.81431 0.72672 0.69390 0.86681 0.92754 0.92515 0.13578 0.22064 0.22643 1.17435 0.81437 0.74315 0.46287 0.91953 0.87555 0.82013 0.13475 -0.01187 0.29790 1.17450 0.81419 0.77116 0.44100 0.75205 0.97491 0.81107 0.03302 0.12908 0.23632 0.51624 0.27379 0.51257 0.28333 0.51081 0.26775 0.51118 0.27768 0.51179 0.27310 0.50855 0.25499 0.50862 0.28697 0.50870 0.26722 0.51195 0.27877 0.51519 0.26046</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.257773 0.028271 -0.430910 -0.420407 -0.711515 -0.230714 -0.137289 0.209974 0.204092 0.221442 0.211140 0.215109 0.236454 0.204418 0.224081 0.209282 0.224346</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">7.36626164e-03 -6.71250486e-01 1.37198172e-01</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">0.0187 -1.7061 0.3487</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7415</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.6821 -42.7614 -44.0243</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9272 0.7761 -0.2492</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8071 -0.2721 -1.5351 -1.9272 0.7761 -0.2492</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.9913 8.9856 0.1310 -7.4026 3.0855 0.2589 1.5253 0.3535 -0.0923 0.6033</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-607.3389 -307.2164 -80.5942 0.7579 5.5887 -12.6071 -3.0686 -1.2202 0.1108 -149.6945 -123.4927 -68.8029 -0.0530 5.3520 3.6547</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">-309.4238992</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.934E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.855E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.3435591,-0.2022801,-1.141279,-1.4328375,0.577035,-0.1852586</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H10O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0073663 -0.6712505 0.1371982</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.41426405"
                        y3="1.20924971"
                        z3="-0.07437592">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000051741 -0.000051536 0.000009877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008574 0.000031151 -0.000003816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026504 0.000018880 -0.000005714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000066006 -0.000040770 0.000002594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001477 0.000006415 0.000006961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000058824 0.000130648 -0.000004675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020979 -0.000008557 -0.000030444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020711 -0.000014495 0.000005525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013503 -0.000009313 0.000010112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004085 -0.000003779 -0.000003888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016984 0.000003963 -0.000000958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000374 -0.000004826 -0.000019183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005086 0.000003185 0.000004922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003386 -0.000015244 0.000006719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004175 -0.000000553 -0.000008649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002322 -0.000053903 0.000023900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006518 0.000008735 0.000006719</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.99291862"
                        y3="-0.10675006"
                        z3="0.34508784"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.20967529"
                        y3="-1.27032366"
                        z3="-0.2973627"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.27806723"
                        y3="-1.23459581"
                        z3="0.13338819"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.46920085"
                        y3="-0.05044032"
                        z3="-0.04493202"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.81362709"
                        y3="0.18289144"
                        z3="0.03394987"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.98855515"
                        y3="1.25691937"
                        z3="-0.09503957"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.88143553"
                        y3="-0.15685414"
                        z3="1.44950102"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.68257524"
                        y3="-2.2285831"
                        z3="-0.01144001"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.2849909"
                        y3="-1.17644882"
                        z3="-1.39790451"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.38878431"
                        y3="-1.62581044"
                        z3="1.16622689"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.87212337"
                        y3="-1.90879732"
                        z3="-0.51403255"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.94858429"
                        y3="0.84427128"
                        z3="0.3879852"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.99996586"
                        y3="-0.94648863"
                        z3="0.32449296"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.57692783"
                        y3="-0.0035556"
                        z3="-1.14295703"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.89510153"
                        y3="0.35428485"
                        z3="0.02405397"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.33447779"
                        y3="2.28513024"
                        z3="-0.23734164"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10O/c1-6-4-2-3-5-7-6/h3,5-6H,2,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,6,3,7,2,1/CRV:3.3,5.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213861</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H10O)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.41426"
                        y3="1.20925"
                        z3="-0.07438"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.99292"
                        y3="-0.10675"
                        z3="0.34509"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.20968"
                        y3="-1.27032"
                        z3="-0.29736"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.27807"
                        y3="-1.2346"
                        z3="0.13339"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.4692"
                        y3="-0.05044"
                        z3="-0.04493"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.81363"
                        y3="0.18289"
                        z3="0.03395"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.98856"
                        y3="1.25692"
                        z3="-0.09504"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.88144"
                        y3="-0.15685"
                        z3="1.4495"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.68258"
                        y3="-2.22858"
                        z3="-0.01144"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.28499"
                        y3="-1.17645"
                        z3="-1.39791"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.38878"
                        y3="-1.62581"
                        z3="1.16623"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.87212"
                        y3="-1.9088"
                        z3="-0.51403"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.94858"
                        y3="0.84427"
                        z3="0.38799"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.99997"
                        y3="-0.94649"
                        z3="0.32449"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.57693"
                        y3="-0.00356"
                        z3="-1.14296"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.8951"
                        y3="0.35429"
                        z3="0.02405"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.33448"
                        y3="2.28513"
                        z3="-0.23734"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
               </bondArray>
               <formula concise="C6H10O"/>
               <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/C6H10O/c1-6-4-2-3-5-7-6/h3,5-6H,2,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,6,3,7,2,1/CRV:3.3,5.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/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-21663.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=000213861-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=3GB</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">000213861</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000145 0.000037 0.001886 0.000696</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.604412e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">308.4281047789</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">27</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.414264"
                                 y3="1.20925"
                                 z3="-0.074376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.992919"
                                 y3="-0.10675"
                                 z3="0.345088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.209675"
                                 y3="-1.270324"
                                 z3="-0.297363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.278067"
                                 y3="-1.234596"
                                 z3="0.133388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.469201"
                                 y3="-0.05044"
                                 z3="-0.044932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.813627"
                                 y3="0.182891"
                                 z3="0.03395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.988555"
                                 y3="1.256919"
                                 z3="-0.09504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.881436"
                                 y3="-0.156854"
                                 z3="1.449501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.682575"
                                 y3="-2.228583"
                                 z3="-0.01144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.284991"
                                 y3="-1.176449"
                                 z3="-1.397905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.388784"
                                 y3="-1.62581"
                                 z3="1.166227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.872123"
                                 y3="-1.908797"
                                 z3="-0.514033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.948584"
                                 y3="0.844271"
                                 z3="0.387985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.999966"
                                 y3="-0.946489"
                                 z3="0.324493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.576928"
                                 y3="-0.003556"
                                 z3="-1.142957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.895102"
                                 y3="0.354285"
                                 z3="0.024054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.334478"
                                 y3="2.28513"
                                 z3="-0.237342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                        </bondArray>
                        <formula concise="C6H10O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10O/c1-6-4-2-3-5-7-6/h3,5-6H,2,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,6,3,7,2,1/CRV:3.3,5.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 1.497547 0.000000 2.497973 1.542763 0.000000 2.979855 2.544451 1.549258 0.000000 2.410488 1.527971 2.580174 3.933960 0.000000 2.455330 2.838556 2.513037 1.518546 4.289905 0.000000 1.403781 2.445311 2.804219 2.518659 3.696995 1.360485 0.000000 2.099212 1.111156 2.177754 2.749024 2.183037 3.063099 2.807352 0.000000 3.448862 2.173845 1.106186 2.202976 2.817350 3.471065 3.866315 2.542824 0.000000 2.731300 2.164126 1.107103 2.188924 2.805210 2.881356 3.039845 3.082700 1.785313 0.000000 3.581570 2.941823 2.196255 1.109983 4.339671 2.175762 3.171924 2.718819 2.457796 3.094870 0.000000 3.891411 3.491981 2.188259 1.107521 4.745592 2.163069 3.313307 3.808787 2.623232 2.443502 1.771150 0.000000 2.601877 2.175065 3.527440 4.717106 1.103509 4.820935 3.988064 2.530251 3.838850 3.790441 5.051705 5.624254 0.000000 3.390009 2.175735 2.877029 4.291980 1.105029 4.952837 4.575950 2.525339 2.669629 3.223449 4.520080 5.036508 1.792622 0.000000 2.699978 2.175778 2.814892 4.243289 1.104293 4.549379 3.924232 3.101456 3.133632 2.587209 4.867331 4.880527 1.789056 1.794852 0.000000 3.419438 3.928400 3.518850 2.269647 5.379991 1.095017 2.112783 4.068833 4.412736 3.805011 2.737577 2.541174 5.875474 6.044345 5.606521 0.000000 2.059654 3.387786 3.876759 3.539646 4.467648 2.173153 1.094135 3.703917 4.949054 3.994010 4.155527 4.237292 4.561987 5.435662 4.621398 2.496405 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H10O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.357601"
                                 y3="-1.247315"
                                 z3="-0.063694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.921506"
                                 y3="0.076924"
                                 z3="0.349886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.129121"
                                 y3="1.228692"
                                 z3="-0.302552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.359807"
                                 y3="1.180695"
                                 z3="0.122878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.399739"
                                 y3="0.033021"
                                 z3="-0.034295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.880815"
                                 y3="-0.242654"
                                 z3="0.030094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.044584"
                                 y3="-1.309138"
                                 z3="-0.089279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.805359"
                                 y3="0.132602"
                                 z3="1.453551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.591351"
                                 y3="2.193348"
                                 z3="-0.020722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.209525"
                                 y3="1.128908"
                                 z3="-1.402214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.478322"
                                 y3="1.577033"
                                 z3="1.152894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.958112"
                                 y3="1.844985"
                                 z3="-0.530844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.886389"
                                 y3="-0.85421"
                                 z3="0.405846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.920136"
                                 y3="0.936557"
                                 z3="0.331629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.512074"
                                 y3="-0.019435"
                                 z3="-1.131606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.96048"
                                 y3="-0.424914"
                                 z3="0.017225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.379689"
                                 y3="-2.341601"
                                 z3="-0.226594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                        </bondArray>
                        <formula concise="C6H10O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10O/c1-6-4-2-3-5-7-6/h3,5-6H,2,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,6,3,7,2,1/CRV:3.3,5.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.5688840 2.3981603 1.6802672</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= 1953 NPrTT= 9768 LenC2= 1931 LenP2D= 7343.</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= 90 RedAO= T EigKep= 2.71D-03 NBF= 90</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-309.272356658665</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.318976144178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046619485513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.411741101108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092764956929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.415063365348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003322264240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423398681638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008335316290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423888571373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000489889735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423897974026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009402653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899511306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001537280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899907008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899950323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899950199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899955565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899956796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899956826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-309.423899956819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-309.423899957</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.078203773725e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.337470928704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.117985465958e+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=9352564.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       44116 IEndB=       44116 NGot=   402653184 MDV=   394222509</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   394222509 LenY=   394213968</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=   4095 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652920 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=9349631.</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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 3.15D-15 1.85D-09 XBig12= 8.98D+01 6.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 3.15D-15 1.85D-09 XBig12= 2.70D+01 1.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 3.15D-15 1.85D-09 XBig12= 8.92D-02 4.35D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 3.15D-15 1.85D-09 XBig12= 1.29D-05 3.98D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 4 Test12= 3.15D-15 1.85D-09 XBig12= 5.53D-10 3.80D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 3.15D-15 1.85D-09 XBig12= 3.14D-14 2.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 227 with 54 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 64.02 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">77.314 2.807 67.256 -0.104 1.787 47.496</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">122.081 18.936 119.536 1.067 6.818 76.760</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">PT263.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-26T01:21:47.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-18.77476 -9.95295 -9.93776 -9.90029 -9.89824 -9.88619 -9.88585 -0.94904 -0.72725 -0.70574 -0.62909 -0.57171 -0.55204 -0.47718 -0.43984 -0.41309 -0.39905 -0.38593 -0.35724 -0.34381 -0.33270 -0.32327 -0.31895 -0.28992 -0.27394 -0.25741 -0.17730</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="63">0.00209 0.06752 0.09525 0.10114 0.11699 0.12373 0.13928 0.15084 0.15603 0.16064 0.17577 0.18402 0.19102 0.20374 0.21357 0.22718 0.25151 0.26479 0.27286 0.29869 0.30490 0.31312 0.33231 0.34269 0.35390 0.37322 0.39421 0.40052 0.40580 0.44464 0.45587 0.47811 0.51413 0.52901 0.56315 0.65509 0.70093 0.83380 0.86249 0.86826 0.88158 0.91489 0.95906 0.98906 1.01155 1.05330 1.08316 1.10417 1.11048 1.15919 1.16812 1.20035 1.24600 1.32489 1.40695 1.73617 22.38586 22.49753 22.59879 22.63286 22.63846 22.69040 41.53583</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">O C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.257777 0.028289 -0.430893 -0.420415 -0.711521 -0.230726 -0.137286 0.209969 0.204086 0.221435 0.211143 0.215110 0.236453 0.204418 0.224081 0.209286 0.224347</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">-0.257777 0.238258 -0.005371 0.005838 -0.046569 -0.021440 0.087061</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">-1.42168547e-04 6.72092162e-01 1.33126661e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.73141938e+01 2.80736181e+00 6.72556048e+01 -1.04457040e-01 1.78719802e+00 4.74955682e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0010 -0.0009 -0.0005 10.4585 17.8127 29.6521 128.7306 201.2886 214.9873</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="45">128.7225 201.2836 214.9829 302.0254 404.8035 444.9825 480.5204 505.4419 717.1634 726.3687 781.1810 843.2316 895.7055 912.7119 933.5572 947.3364 1009.4362 1061.2986 1065.2755 1106.2295 1147.3961 1196.4468 1213.8530 1231.6451 1295.6082 1319.3425 1326.1170 1354.9800 1368.9305 1392.5936 1451.7237 1462.4090 1465.8756 1477.0164 1650.2670 2960.0094 2964.6900 2990.4600 2993.6463 3018.1950 3057.6143 3090.7795 3097.7110 3142.8161 3176.9429</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">3.1906 1.1152 1.6822 2.4741 2.2168 4.0917 2.7602 3.7740 1.3276 2.9662 1.9409 2.4571 3.2337 1.2693 2.0545 1.4324 2.5224 1.8087 1.7170 1.6727 1.9708 1.5205 1.4821 1.2745 1.2868 1.2084 1.4489 1.5793 1.5756 1.2598 1.0813 1.0524 1.0958 1.0486 6.2907 1.0713 1.0771 1.0429 1.0564 1.0929 1.1032 1.0993 1.1001 1.0857 1.1011</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0311 0.0266 0.0458 0.1330 0.2140 0.4774 0.3755 0.5681 0.4023 0.9221 0.6978 1.0293 1.5285 0.6230 1.0550 0.7574 1.5144 1.2003 1.1480 1.2060 1.5287 1.2824 1.2866 1.1391 1.2727 1.2393 1.5012 1.7084 1.7396 1.4394 1.3426 1.3261 1.3873 1.3479 10.0939 5.5305 5.5780 5.4952 5.5778 5.8658 6.0768 6.1875 6.2198 6.3184 6.5477</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">2.1802 0.0930 1.2080 1.4575 9.6633 2.2770 11.6805 4.4797 50.6497 2.6199 8.2353 9.8085 0.7224 0.3918 4.8034 4.4991 54.1065 37.8462 42.9552 9.4829 5.1840 2.4074 40.2197 51.2243 0.2897 4.8931 2.9954 6.0590 1.5118 24.3435 3.2000 13.3152 6.8878 11.0120 71.5253 23.3168 56.1133 6.2651 40.4931 42.1995 36.1270 38.3523 29.9161 2.9922 34.3237</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 -0.02 0.25 -0.04 0.02 0.07 0.00 0.02 0.11 0.02 -0.02 0.04 0.02 -0.02 -0.20 0.02 0.00 -0.22 -0.01 0.01 -0.06 -0.23 0.10 0.08 0.02 0.01 0.18 -0.03 0.09 0.11 0.05 -0.19 0.10 -0.03 0.10 0.12 -0.07 0.04 -0.18 -0.05 0.03 -0.42 0.24 -0.16 -0.22 0.02 0.01 -0.49 -0.04 0.02 -0.17 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 -0.01 -0.04 -0.02 0.00 0.06 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 0.01 -0.04 0.04 0.03 -0.02 0.00 0.00 -0.09 0.07 -0.04 -0.04 -0.10 -0.07 0.10 0.03 0.04 0.15 -0.12 0.28 0.50 0.12 0.25 -0.42 -0.02 -0.56 0.07 0.00 0.01 -0.01 0.00 0.01 -0.09 0.00 0.01 -0.07 -0.01 -0.03 0.03 -0.04 0.06 0.14 0.04 0.01 -0.13 0.01 -0.02 -0.05 0.00 -0.02 0.03 0.00 -0.02 0.06 -0.04 -0.13 0.04 0.02 0.02 0.40 -0.23 0.27 0.14 0.28 0.17 -0.22 -0.06 -0.13 -0.36 -0.09 0.12 0.12 0.05 0.11 -0.32 0.11 -0.28 -0.05 0.00 -0.03 0.14 0.00 -0.03 0.19 -0.04 0.13 -0.01 -0.01 0.14 -0.03 0.05 0.12 -0.02 0.07 -0.04 0.02 -0.02 -0.23 0.02 0.01 -0.07 0.01 -0.06 -0.01 0.00 -0.01 0.19 -0.03 0.16 0.15 0.02 0.06 0.18 -0.03 0.07 -0.07 0.03 0.13 -0.07 0.05 0.34 -0.40 0.08 -0.33 -0.41 0.02 -0.05 -0.33 0.03 0.00 -0.12 0.02 -0.16 -0.04 -0.01 -0.05 0.02 0.03 0.02 0.00 0.14 0.03 -0.09 0.01 0.03 0.05 -0.03 0.08 -0.03 -0.03 -0.05 0.01 0.16 -0.07 0.06 -0.17 0.02 -0.02 0.13 -0.02 -0.03 -0.26 0.05 -0.37 0.03 0.14 0.34 -0.16 -0.01 -0.16 -0.29 0.05 -0.06 -0.13 -0.05 -0.06 -0.15 0.30 -0.06 -0.05 -0.06 -0.04 0.10 -0.07 0.10 -0.46 -0.08 -0.14 0.03 0.21 -0.01 -0.05 0.00 0.15 -0.05 -0.08 0.10 0.02 0.28 -0.02 0.01 -0.24 0.02 -0.02 -0.11 -0.09 0.02 0.35 0.04 -0.07 -0.15 0.01 0.20 -0.05 0.37 -0.06 -0.16 -0.02 0.07 0.09 0.08 0.16 0.32 -0.06 -0.03 0.22 -0.05 0.00 0.32 -0.01 0.00 -0.24 0.03 -0.02 0.03 -0.05 0.08 0.01 0.16 -0.12 0.03 0.04 0.18 -0.08 -0.07 -0.01 -0.11 -0.07 -0.01 0.13 0.00 -0.01 0.01 -0.03 -0.11 0.00 -0.03 0.10 0.09 -0.05 0.18 -0.03 0.03 -0.27 -0.11 -0.40 0.03 -0.22 -0.27 0.09 -0.10 0.10 0.18 0.05 -0.03 -0.17 -0.01 -0.02 -0.17 0.45 0.00 -0.05 0.02 0.03 0.04 -0.09 -0.08 0.31 -0.14 -0.07 -0.10 -0.02 -0.08 0.01 0.17 -0.10 0.06 0.19 0.16 0.05 -0.04 -0.05 0.01 -0.04 0.12 -0.16 -0.12 0.11 0.15 -0.04 -0.19 0.02 0.01 -0.09 -0.24 0.37 -0.33 0.06 0.28 0.03 0.08 0.08 0.24 0.03 0.01 -0.07 0.04 -0.08 -0.07 -0.02 -0.04 -0.11 0.01 -0.08 -0.11 -0.15 0.01 0.12 0.41 0.02 0.06 -0.03 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 0.00 0.04 0.02 -0.01 0.00 -0.02 -0.02 0.04 -0.01 -0.03 0.12 -0.02 -0.01 -0.04 -0.07 -0.03 -0.04 0.07 -0.03 0.01 0.08 0.19 -0.05 -0.04 -0.15 -0.14 0.01 0.02 0.04 0.09 0.02 0.05 -0.06 0.01 0.00 -0.02 0.06 -0.83 -0.06 0.02 -0.39 0.07 -0.14 -0.06 -0.05 0.13 0.12 0.01 0.17 0.02 0.00 0.08 0.03 -0.11 0.03 0.00 -0.08 -0.02 -0.03 0.12 -0.19 0.00 0.00 -0.06 0.11 -0.02 0.31 -0.51 0.21 -0.32 0.04 0.20 0.13 -0.01 0.06 -0.09 -0.10 -0.07 -0.03 -0.07 -0.29 -0.02 -0.13 0.08 -0.03 -0.02 -0.05 0.16 -0.08 0.22 -0.16 -0.04 0.08 0.11 0.05 0.03 -0.03 -0.10 0.01 -0.03 0.09 -0.05 0.01 0.06 0.04 -0.01 -0.03 -0.11 -0.01 -0.08 -0.01 -0.06 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                        z3="1.449501"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.682575"
                        y3="-2.228583"
                        z3="-0.01144"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.284991"
                        y3="-1.176449"
                        z3="-1.397905"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.388784"
                        y3="-1.62581"
                        z3="1.166227"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.872123"
                        y3="-1.908797"
                        z3="-0.514033"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.948584"
                        y3="0.844271"
                        z3="0.387985"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.999966"
                        y3="-0.946489"
                        z3="0.324493"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.576928"
                        y3="-0.003556"
                        z3="-1.142957"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.895102"
                        y3="0.354285"
                        z3="0.024054"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.334478"
                        y3="2.28513"
                        z3="-0.237342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10O/c1-6-4-2-3-5-7-6/h3,5-6H,2,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,6,3,7,2,1/CRV:3.3,5.3/rA:17OCCCCC3C3HHHHHHHHHH/rB:s1;s2;s3;s2;s4;s1s6;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
