<?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">000091120</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.3023"
                        y3="0.3501"
                        z3="0.0559"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.7596"
                        y3="0.7959"
                        z3="-0.9137"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.7261"
                        y3="0.6986"
                        z3="-1.5967"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8772"
                        y3="-0.9762"
                        z3="0.4094"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0445"
                        y3="0.2290"
                        z3="0.6679"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0999"
                        y3="-2.2615"
                        z3="0.1217"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8913"
                        y3="-0.6887"
                        z3="-0.6993"/>
                  <atom elementType="C" id="a8" x3="0.7324" y3="1.5160" z3="0.8173"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.6372"
                        y3="0.6027"
                        z3="-0.4487"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0541"
                        y3="-3.4455"
                        z3="-0.0081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.9322"
                        y3="-2.5186"
                        z3="1.2164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9697"
                        y3="1.6804"
                        z3="0.3228"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.0359"
                        y3="0.4563"
                        z3="-0.4381"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0584"
                        y3="2.6188"
                        z3="1.5870"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3523"
                        y3="0.5459"
                        z3="-0.8966"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6865"
                        y3="0.3968"
                        z3="-0.1973"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4545"
                        y3="-1.1293"
                        z3="1.3355"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.5753"
                        y3="0.0619"
                        z3="1.6139"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.4392"
                        y3="-2.1735"
                        z3="-0.8303"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.4267"
                        y3="-0.6367"
                        z3="-1.6887"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6555"
                        y3="-1.4732"
                        z3="-0.7252"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.7249"
                        y3="-3.5201"
                        z3="0.8546"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4948"
                        y3="-4.3858"
                        z3="-0.0737"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.6602"
                        y3="-3.3855"
                        z3="-0.9170"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4724"
                        y3="-2.5011"
                        z3="2.2107"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.3880"
                        y3="-3.5070"
                        z3="1.0858"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.7563"
                        y3="-1.8039"
                        z3="1.2058"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.5199"
                        y3="2.6063"
                        z3="0.4511"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6898"
                        y3="3.5099"
                        z3="1.6695"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1767"
                        y3="2.2845"
                        z3="2.6027"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.8725"
                        y3="2.9179"
                        z3="1.0947"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.2706"
                        y3="1.5494"
                        z3="-1.3288"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.2660"
                        y3="-0.2016"
                        z3="-1.6931"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.5137"
                        y3="0.5399"
                        z3="-0.8980"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.7746"
                        y3="-0.5959"
                        z3="0.2563"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.7798"
                        y3="1.1262"
                        z3="0.6141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,14,15,12,7,6,8,9,4,5,13,2,3,1/E:(2,3)/CRV:6.3,9.3,10.3,13.3,14.1,15.1/rA:36OO1O1CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s7;s6;s6;s8s9;s1s3s5;s8;s1;s15;s4;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s16;/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-30724.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=000091120.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000091120</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 15 9 13 5 6 7 17 8 13 18 10 11 19 9 20 21 12 14 12 22 23 24 25 26 27 28 29 30 31 16 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3635 1.4311 1.2302 1.2235 1.5391 1.5294 1.5298 1.102 1.5107 1.5026 1.0975 1.5262 1.5263 1.0976 1.5122 1.0943 1.0955 1.3426 1.5043 1.484 1.0953 1.096 1.0941 1.0956 1.0962 1.0909 1.0847 1.0952 1.0948 1.0947 1.5137 1.0957 1.0957 1.0935 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">13 5 5 5 6 6 7 4 4 4 8 8 13 4 4 4 10 10 11 4 4 4 9 9 20 5 5 12 2 2 7 6 6 6 22 22 23 6 6 6 25 25 26 8 8 9 1 1 3 8 8 8 29 29 30 1 1 1 16 16 32 15 15 15 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">15 6 7 17 7 17 17 8 13 18 13 18 18 10 11 19 11 19 19 9 20 21 20 21 21 12 14 14 7 12 12 22 23 24 23 24 24 25 26 27 26 27 27 9 28 28 3 5 5 29 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">115.4458 112.6632 111.8106 106.3417 111.0096 107.9141 106.7322 112.0698 112.9513 108.3709 106.4529 107.0481 109.7776 110.5007 110.5068 110.2076 110.6767 107.189 107.6654 111.5528 112.5045 110.1806 108.5822 105.7462 107.9884 122.8086 116.4059 120.7715 121.4332 119.5285 118.9769 111.6382 110.5857 111.9912 107.5309 108.5881 106.2611 111.3717 110.3393 113.1723 107.2784 108.3845 105.9886 121.1377 121.9008 116.9529 126.4183 109.5332 124.0485 112.1299 110.307 110.561 107.5984 107.5662 108.5435 109.0099 109.4594 109.432 109.7654 109.7576 109.4021 110.9678 110.5847 110.5977 108.8584 108.8561 106.8622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">15 15 13 13 13 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 4 4 13 13 18 18 4 4 8 8 18 18 4 4 4 11 11 11 19 19 19 4 4 4 10 10 10 19 19 19 4 4 20 20 21 21 5 5 14 14 5 5 5 12 12 12 2 2 7 7 1 1 1 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">13 13 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 12 12 12 12 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">3 5 16 32 33 8 13 18 8 13 18 8 13 18 10 11 19 10 11 19 10 11 19 9 20 21 9 20 21 9 20 21 12 14 12 14 12 14 1 3 1 3 1 3 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 12 2 12 2 12 9 28 9 28 29 30 31 29 30 31 8 28 8 28 34 35 36 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">0.0033 179.9747 -179.9977 -59.9268 59.9574 -174.4486 -54.2109 67.6476 -48.6045 71.6331 -166.5083 67.5306 -172.2317 -50.3732 -175.1471 -52.3055 66.57 58.5775 -178.5809 -59.7054 -58.055 64.7866 -176.3379 51.4919 -70.8182 168.6232 178.2382 55.9281 -64.6305 -64.4057 173.2842 52.7256 22.1413 -156.503 -101.8094 79.5462 140.8298 -37.8146 119.3748 -60.653 -117.2227 62.7495 -1.6888 178.2834 52.3924 172.0724 -69.616 -70.3501 49.3299 167.6415 172.5038 -67.8162 50.4954 -52.9843 -172.011 69.4207 69.7547 -49.272 -167.8403 -173.3927 67.5806 -50.9877 154.5712 -28.2935 -80.8909 96.2444 34.7865 -148.0782 1.9996 -179.0974 -179.4135 -0.5106 178.8597 58.9585 -61.1061 0.1858 -119.7154 120.22 178.3921 -0.5631 1.2013 -177.7539 -179.9561 -59.0464 59.1285 60.162 -178.9284 -60.7535 -60.1124 60.7972 178.9721</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 8696 LenP2D= 28684.</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= 200 RedAO= T EigKep= 1.02D-03 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 13 out of a maximum of 204</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="102">0.00105 0.00246 0.00408 0.00421 0.00514 0.00585 0.00707 0.00774 0.01218 0.01272 0.01289 0.01969 0.02174 0.02842 0.03143 0.03606 0.03957 0.04231 0.04480 0.04673 0.04998 0.05041 0.05224 0.05302 0.05411 0.05459 0.05486 0.05627 0.05639 0.05666 0.05814 0.05852 0.06097 0.06985 0.07150 0.07260 0.09522 0.10311 0.11012 0.13575 0.13759 0.15680 0.15921 0.15971 0.15985 0.16000 0.16001 0.16003 0.16005 0.16023 0.16043 0.16052 0.16112 0.16234 0.16453 0.17526 0.18008 0.20330 0.21868 0.22655 0.23236 0.24171 0.24885 0.25225 0.25525 0.26237 0.28146 0.28976 0.29872 0.30095 0.30371 0.31119 0.31327 0.31510 0.31745 0.32558 0.32732 0.33499 0.33966 0.34010 0.34086 0.34127 0.34158 0.34187 0.34196 0.34204 0.34224 0.34232 0.34242 0.34260 0.34324 0.34356 0.34494 0.34589 0.35132 0.35361 0.36405 0.38220 0.51929 0.55078 0.87729 0.92375</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77547029D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00152763 0.00000184 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000137 0.00000032 0.00000032</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="194">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="194">2.64353 2.83425 2.39923 2.36554 2.95060 2.95173 2.93061 2.10294 2.90188 2.90684 2.08800 2.92720 2.92950 2.09752 2.88694 2.09363 2.08407 2.58644 2.85550 2.79491 2.09327 2.08907 2.08558 2.09372 2.08912 2.08835 2.07344 2.08326 2.09472 2.09097 2.88123 2.08794 2.08784 2.08853 2.08503 2.08528 2.02565 1.97644 1.93151 1.83312 1.96446 1.86977 1.87998 1.96349 1.96775 1.91197 1.89410 1.87284 1.84781 1.94162 1.95712 1.87976 1.90861 1.88346 1.89095 1.98069 1.90707 1.94862 1.87830 1.87002 1.87491 2.11042 2.03367 2.13909 2.12104 2.10975 2.05234 1.93473 1.92515 1.96316 1.87907 1.88479 1.87382 1.93471 1.92364 1.96803 1.87614 1.88616 1.87168 2.15402 2.10841 2.02074 2.14170 1.92538 2.21605 1.95207 1.92801 1.93751 1.88950 1.90140 1.85198 1.86383 1.88878 1.88556 1.96910 1.96687 1.88657 1.91482 1.93718 1.93817 1.89034 1.88961 1.89241 -0.01300 3.11824 -3.12267 -0.99820 1.04048 -3.08067 -0.93168 1.12108 -0.85613 1.29286 -2.93756 1.16806 -2.96613 -0.91337 -3.03298 -0.88932 1.18952 1.04301 -3.09652 -1.01767 -1.02025 1.12341 -3.08093 0.88127 -1.21483 2.99687 3.11237 1.01627 -1.05521 -1.11357 3.07351 1.00203 0.43259 -2.70442 -1.75708 1.38909 2.53669 -0.60032 2.45030 -0.70220 -1.64571 1.48498 0.36009 -2.79240 1.00793 3.08750 -1.10423 -1.16337 0.91620 3.00766 3.06638 -1.13724 0.95422 -1.00467 -3.07962 1.11266 1.15754 -0.91741 -3.00832 -3.07691 1.13132 -0.95959 2.68374 -0.46960 -1.48708 1.64276 0.52463 -2.62871 0.00378 -3.13157 3.14051 0.00516 -3.02931 1.14796 -0.90155 0.11695 -1.98897 2.24471 -3.14145 -0.00581 0.01181 -3.13574 -3.13458 -1.04609 1.06040 1.07571 -3.11899 -1.01250 -1.06691 1.02158 3.12807</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="194">0.00007 0.00011 -0.00004 -0.00020 0.00004 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="194">0.00001 -0.00012 0.00002 -0.00012 0.00016 -0.00002 -0.00015 -0.00003 -0.00025 -0.00020 -0.00006 -0.00010 0.00000 0.00000 -0.00014 0.00001 -0.00002 0.00002 -0.00009 -0.00013 -0.00005 -0.00003 -0.00009 -0.00007 0.00000 -0.00008 -0.00005 -0.00006 -0.00006 0.00006 0.00001 -0.00003 -0.00005 -0.00003 -0.00005 -0.00005 0.00018 -0.00019 0.00006 -0.00004 0.00007 0.00001 0.00010 0.00005 0.00003 -0.00010 0.00007 -0.00003 -0.00004 0.00009 0.00000 0.00009 -0.00008 -0.00001 -0.00009 0.00024 0.00018 0.00006 -0.00011 -0.00023 -0.00018 -0.00001 -0.00007 0.00008 -0.00013 -0.00008 0.00021 -0.00002 -0.00001 0.00003 -0.00005 0.00010 -0.00005 0.00001 0.00000 0.00009 -0.00002 0.00010 -0.00018 -0.00008 0.00002 0.00007 0.00002 -0.00018 0.00016 0.00008 0.00010 0.00005 0.00003 -0.00017 -0.00010 -0.00003 0.00001 0.00005 -0.00008 -0.00003 0.00009 0.00015 -0.00006 -0.00007 -0.00001 -0.00003 0.00002 0.00025 -0.00049 0.00040 0.00029 0.00043 0.00009 0.00026 0.00016 0.00008 0.00025 0.00016 0.00020 0.00037 0.00028 -0.00010 -0.00014 -0.00019 -0.00008 -0.00012 -0.00017 -0.00025 -0.00029 -0.00034 -0.00093 -0.00108 -0.00101 -0.00109 -0.00124 -0.00117 -0.00097 -0.00112 -0.00105 0.00039 0.00003 0.00025 -0.00011 0.00028 -0.00008 -0.00045 -0.00123 -0.00030 -0.00108 -0.00033 -0.00111 0.00013 0.00005 -0.00001 0.00013 0.00005 -0.00001 0.00029 0.00020 0.00014 -0.00032 -0.00029 -0.00012 -0.00026 -0.00024 -0.00006 -0.00037 -0.00034 -0.00017 0.00105 0.00126 0.00136 0.00157 0.00098 0.00119 0.00001 -0.00020 0.00039 0.00018 -0.00093 -0.00109 -0.00106 -0.00129 -0.00145 -0.00142 -0.00070 -0.00049 -0.00091 -0.00070 0.00019 0.00024 0.00017 0.00025 0.00030 0.00023 0.00021 0.00027 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="194">0.00013 0.00004 0.00003 -0.00011 0.00003 -0.00011 -0.00011 -0.00002 0.00014 0.00007 -0.00003 0.00000 0.00003 -0.00005 0.00007 -0.00005 0.00008 0.00003 -0.00004 0.00002 0.00000 0.00001 0.00005 0.00000 0.00001 0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00003 -0.00012 0.00007 0.00030 -0.00006 -0.00018 -0.00003 -0.00013 -0.00005 0.00010 -0.00013 0.00000 -0.00003 0.00012 -0.00018 0.00015 0.00002 0.00006 -0.00007 0.00002 0.00033 0.00022 -0.00015 -0.00006 -0.00018 -0.00020 0.00002 0.00009 -0.00011 -0.00019 -0.00001 0.00019 0.00004 0.00005 -0.00004 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00011 0.00000 -0.00002 -0.00009 -0.00004 0.00002 0.00002 -0.00005 0.00005 0.00001 0.00005 0.00002 -0.00005 0.00003 -0.00002 -0.00004 0.00005 0.00005 -0.00005 0.00001 -0.00010 0.00004 0.00001 0.00001 0.00007 -0.00002 0.00001 -0.00008 -0.00053 0.00032 0.00061 0.00068 0.00073 0.00012 0.00016 0.00028 0.00019 0.00022 0.00034 0.00015 0.00019 0.00031 -0.00001 0.00004 0.00016 -0.00034 -0.00029 -0.00016 -0.00006 -0.00001 0.00011 -0.00132 -0.00162 -0.00143 -0.00112 -0.00142 -0.00123 -0.00134 -0.00164 -0.00145 0.00050 0.00079 0.00041 0.00070 0.00028 0.00057 0.00094 0.00183 0.00094 0.00183 0.00097 0.00186 0.00058 0.00064 0.00061 0.00047 0.00053 0.00051 0.00046 0.00052 0.00049 -0.00001 -0.00001 0.00004 -0.00010 -0.00010 -0.00005 -0.00014 -0.00014 -0.00009 0.00178 0.00185 0.00222 0.00230 0.00188 0.00195 -0.00004 -0.00009 -0.00035 -0.00040 -0.00152 -0.00161 -0.00155 -0.00123 -0.00132 -0.00125 -0.00114 -0.00110 -0.00122 -0.00117 0.00034 0.00032 0.00027 0.00024 0.00022 0.00018 0.00026 0.00024 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="194">0.00014 -0.00007 0.00006 -0.00023 0.00019 -0.00013 -0.00026 -0.00005 -0.00011 -0.00013 -0.00009 -0.00010 0.00003 -0.00004 -0.00007 -0.00004 0.00006 0.00006 -0.00013 -0.00011 -0.00005 -0.00001 -0.00004 -0.00007 0.00001 -0.00005 -0.00008 -0.00003 -0.00006 0.00005 0.00003 -0.00004 -0.00004 -0.00006 -0.00002 -0.00001 0.00006 -0.00012 0.00036 -0.00010 -0.00011 -0.00002 -0.00003 0.00000 0.00013 -0.00023 0.00008 -0.00006 0.00008 -0.00008 0.00014 0.00011 -0.00002 -0.00008 -0.00007 0.00057 0.00040 -0.00008 -0.00016 -0.00041 -0.00038 0.00001 0.00002 -0.00003 -0.00032 -0.00008 0.00040 0.00002 0.00003 -0.00001 -0.00005 0.00008 -0.00008 0.00001 -0.00001 0.00020 -0.00002 0.00008 -0.00027 -0.00012 0.00004 0.00009 -0.00003 -0.00013 0.00017 0.00013 0.00012 -0.00001 0.00006 -0.00019 -0.00013 0.00002 0.00006 0.00000 -0.00007 -0.00013 0.00013 0.00016 -0.00005 -0.00001 -0.00003 -0.00001 -0.00006 -0.00028 -0.00017 0.00101 0.00097 0.00116 0.00021 0.00041 0.00045 0.00027 0.00047 0.00050 0.00036 0.00056 0.00059 -0.00011 -0.00010 -0.00003 -0.00041 -0.00040 -0.00034 -0.00031 -0.00030 -0.00023 -0.00225 -0.00270 -0.00244 -0.00221 -0.00266 -0.00239 -0.00231 -0.00276 -0.00249 0.00089 0.00082 0.00066 0.00060 0.00056 0.00050 0.00049 0.00060 0.00063 0.00075 0.00064 0.00076 0.00071 0.00068 0.00060 0.00061 0.00058 0.00050 0.00075 0.00072 0.00064 -0.00034 -0.00031 -0.00008 -0.00036 -0.00033 -0.00011 -0.00051 -0.00048 -0.00025 0.00283 0.00312 0.00358 0.00387 0.00286 0.00315 -0.00003 -0.00029 0.00004 -0.00022 -0.00245 -0.00270 -0.00261 -0.00252 -0.00277 -0.00268 -0.00184 -0.00159 -0.00213 -0.00188 0.00053 0.00057 0.00045 0.00049 0.00052 0.00041 0.00047 0.00051 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="194">2.64367 2.83418 2.39929 2.36531 2.95079 2.95160 2.93035 2.10289 2.90178 2.90672 2.08792 2.92710 2.92952 2.09748 2.88686 2.09359 2.08413 2.58650 2.85537 2.79481 2.09322 2.08905 2.08554 2.09365 2.08914 2.08830 2.07336 2.08323 2.09466 2.09102 2.88126 2.08789 2.08780 2.08847 2.08501 2.08526 2.02571 1.97632 1.93187 1.83302 1.96436 1.86975 1.87995 1.96349 1.96788 1.91174 1.89418 1.87277 1.84789 1.94153 1.95726 1.87986 1.90859 1.88338 1.89088 1.98126 1.90748 1.94854 1.87814 1.86961 1.87453 2.11042 2.03369 2.13906 2.12072 2.10967 2.05274 1.93475 1.92519 1.96315 1.87901 1.88486 1.87375 1.93473 1.92362 1.96823 1.87612 1.88624 1.87140 2.15390 2.10845 2.02082 2.14167 1.92525 2.21621 1.95220 1.92813 1.93750 1.88956 1.90122 1.85185 1.86385 1.88884 1.88556 1.96903 1.96674 1.88670 1.91498 1.93712 1.93816 1.89031 1.88960 1.89235 -0.01328 3.11807 -3.12166 -0.99723 1.04164 -3.08046 -0.93127 1.12152 -0.85586 1.29333 -2.93706 1.16842 -2.96558 -0.91279 -3.03309 -0.88942 1.18949 1.04260 -3.09692 -1.01801 -1.02055 1.12312 -3.08116 0.87902 -1.21754 2.99443 3.11017 1.01361 -1.05761 -1.11588 3.07075 0.99953 0.43348 -2.70360 -1.75642 1.38969 2.53726 -0.59982 2.45079 -0.70159 -1.64508 1.48573 0.36073 -2.79165 1.00865 3.08818 -1.10363 -1.16276 0.91678 3.00815 3.06713 -1.13652 0.95485 -1.00500 -3.07993 1.11257 1.15718 -0.91775 -3.00843 -3.07742 1.13084 -0.95985 2.68657 -0.46648 -1.48350 1.64663 0.52748 -2.62557 0.00375 -3.13186 3.14055 0.00494 -3.03176 1.14526 -0.90415 0.11443 -1.99173 2.24203 3.13990 -0.00740 0.00969 -3.13761 -3.13405 -1.04552 1.06085 1.07620 -3.11846 -1.01209 -1.06644 1.02209 3.12846</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">0.000204 0.000022 0.006771 0.001528</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.145980e-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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 15 9 13 5 6 7 17 8 13 18 10 11 19 9 20 21 12 14 12 22 23 24 25 26 27 28 29 30 31 16 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3989 1.4998 1.2696 1.2518 1.5614 1.562 1.5508 1.1128 1.5356 1.5382 1.1049 1.549 1.5502 1.11 1.5277 1.1079 1.1028 1.3687 1.5111 1.479 1.1077 1.1055 1.1036 1.108 1.1055 1.1051 1.0972 1.1024 1.1085 1.1065 1.5247 1.1049 1.1048 1.1052 1.1033 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">13 5 5 5 6 6 7 4 4 4 8 8 13 4 4 4 10 10 11 4 4 4 9 9 20 5 5 12 2 2 7 6 6 6 22 22 23 6 6 6 25 25 26 8 8 9 1 1 3 8 8 8 29 29 30 1 1 1 16 16 32 15 15 15 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">15 6 7 17 7 17 17 8 13 18 13 18 18 10 11 19 11 19 19 9 20 21 20 21 21 12 14 14 7 12 12 22 23 24 23 24 24 25 26 27 26 27 27 9 28 28 3 5 5 29 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">116.0611 113.2414 110.6674 105.0301 112.5555 107.1299 107.715 112.4999 112.744 109.5475 108.5239 107.3056 105.8715 111.2463 112.1344 107.7021 109.3556 107.9141 108.3437 113.4853 109.2673 111.6478 107.6186 107.1443 107.4247 120.918 116.5206 122.5609 121.5266 120.8796 117.5903 110.8518 110.3031 112.4809 107.6625 107.9902 107.3622 110.8509 110.2162 112.7599 107.4951 108.0692 107.2391 123.4165 120.8029 115.7796 122.7106 110.3164 126.9701 111.8452 110.4667 111.0109 108.2603 108.9424 106.1109 106.7893 108.219 108.0347 112.8213 112.6934 108.0922 109.7112 110.9921 111.0489 108.3085 108.2666 108.4269</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-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|-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">15 15 13 13 13 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 4 4 13 13 18 18 4 4 8 8 18 18 4 4 4 11 11 11 19 19 19 4 4 4 10 10 10 19 19 19 4 4 20 20 21 21 5 5 14 14 5 5 5 12 12 12 2 2 7 7 1 1 1 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">13 13 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 12 12 12 12 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">3 5 16 32 33 8 13 18 8 13 18 8 13 18 10 11 19 10 11 19 10 11 19 9 20 21 9 20 21 9 20 21 12 14 12 14 12 14 1 3 1 3 1 3 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 12 2 12 2 12 9 28 9 28 29 30 31 29 30 31 8 28 8 28 34 35 36 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-0.7449 178.662 -178.916 -57.1925 59.6152 -176.5095 -53.3814 64.2329 -49.0524 74.0756 -168.31 66.9251 -169.9469 -52.3325 -173.777 -50.9543 68.1546 59.7601 -177.4172 -58.3083 -58.4558 64.3669 -176.5241 50.4932 -69.6049 171.708 178.3259 58.2278 -60.4594 -63.8029 176.099 57.4118 24.7855 -154.9521 -100.6735 79.589 145.3417 -34.3958 140.3918 -40.2328 -94.2925 85.0828 20.6318 -159.9929 57.7503 176.9008 -63.2678 -66.656 52.4945 172.326 175.6906 -65.1589 54.6725 -57.5631 -176.4492 63.7505 66.3223 -52.5638 -172.3641 -176.2942 64.8196 -54.9806 153.7672 -26.9059 -85.2036 94.1233 30.059 -150.6141 0.2166 -179.4256 179.9379 0.2958 -173.5667 65.7735 -51.6548 6.7005 -113.9594 128.6123 180.0084 -0.333 0.6769 -179.6644 -179.5983 -59.9366 60.7563 61.6335 -178.7049 -58.012 -61.1293 58.5323</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-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|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.3023"
                                 y3="0.3501"
                                 z3="0.0559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.7596"
                                 y3="0.7959"
                                 z3="-0.9137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.7261"
                                 y3="0.6986"
                                 z3="-1.5967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.8772"
                                 y3="-0.9762"
                                 z3="0.4094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0445"
                                 y3="0.2290"
                                 z3="0.6679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0999"
                                 y3="-2.2615"
                                 z3="0.1217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.8913"
                                 y3="-0.6887"
                                 z3="-0.6993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.7324" y3="1.5160" z3="0.8173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.6372"
                                 y3="0.6027"
                                 z3="-0.4487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.0541"
                                 y3="-3.4455"
                                 z3="-0.0081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.9322"
                                 y3="-2.5186"
                                 z3="1.2164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9697"
                                 y3="1.6804"
                                 z3="0.3228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.0359"
                                 y3="0.4563"
                                 z3="-0.4381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.0584"
                                 y3="2.6188"
                                 z3="1.5870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3523"
                                 y3="0.5459"
                                 z3="-0.8966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.6865"
                                 y3="0.3968"
                                 z3="-0.1973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.4545"
                                 y3="-1.1293"
                                 z3="1.3355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.5753"
                                 y3="0.0619"
                                 z3="1.6139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.4392"
                                 y3="-2.1735"
                                 z3="-0.8303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.4267"
                                 y3="-0.6367"
                                 z3="-1.6887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6555"
                                 y3="-1.4732"
                                 z3="-0.7252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.7249"
                                 y3="-3.5201"
                                 z3="0.8546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.4948"
                                 y3="-4.3858"
                                 z3="-0.0737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.6602"
                                 y3="-3.3855"
                                 z3="-0.9170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.4724"
                                 y3="-2.5011"
                                 z3="2.2107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.3880"
                                 y3="-3.5070"
                                 z3="1.0858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.7563"
                                 y3="-1.8039"
                                 z3="1.2058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.5199"
                                 y3="2.6063"
                                 z3="0.4511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.6898"
                                 y3="3.5099"
                                 z3="1.6695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1767"
                                 y3="2.2845"
                                 z3="2.6027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.8725"
                                 y3="2.9179"
                                 z3="1.0947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.2706"
                                 y3="1.5494"
                                 z3="-1.3288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.2660"
                                 y3="-0.2016"
                                 z3="-1.6931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.5137"
                                 y3="0.5399"
                                 z3="-0.8980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.7746"
                                 y3="-0.5959"
                                 z3="0.2563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.7798"
                                 y3="1.1262"
                                 z3="0.6141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,14,15,12,7,6,8,9,4,5,13,2,3,1/E:(2,3)/CRV:6.3,9.3,10.3,13.3,14.1,15.1/rA:36OO1O1CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s7;s6;s6;s8s9;s1s3s5;s8;s1;s15;s4;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.155119 0.000000 2.310183 4.538443 0.000000 3.463128 3.633065 3.065936 0.000000 2.342407 4.158607 2.411123 1.539110 0.000000 3.548993 4.879872 3.520989 1.529367 2.553777 0.000000 4.385854 2.395944 3.095272 1.529794 2.541403 2.521280 0.000000 3.338930 3.560737 2.936454 2.529508 1.510716 3.892740 2.916132 0.000000 4.971628 1.230176 3.555121 2.515325 2.928816 3.868706 1.512244 2.462750 0.000000 5.067159 5.111684 4.781875 2.510586 3.894335 1.526172 2.962871 5.039966 4.369011 0.000000 3.384283 6.126681 4.278596 2.510812 2.939076 1.526335 3.871769 4.382713 5.025504 2.510763 0.000000 4.482289 2.348407 3.451920 2.873774 2.506523 4.367513 2.581370 1.342561 1.483983 5.217535 5.181809 0.000000 1.363482 4.830978 1.223536 2.535797 1.502590 2.998309 3.154005 2.413686 3.676032 4.447139 3.405606 3.333320 0.000000 3.614439 4.824453 3.799810 3.870556 2.562514 5.095700 4.418851 1.504288 3.854730 6.349134 5.245142 2.476260 3.158311 0.000000 1.431116 7.116313 2.722202 4.680929 3.672823 4.564659 5.390594 4.534680 6.006492 6.011411 4.439911 5.576532 2.363040 4.700857 0.000000 2.398062 8.485818 4.211196 5.762636 4.724922 5.484336 6.685639 5.625522 7.330906 6.910395 4.959120 6.798760 3.659017 5.534897 1.513718 0.000000 4.235510 3.752170 4.085833 1.101987 2.130181 2.142459 2.127283 2.790622 2.753538 2.707464 2.764177 3.030744 3.444108 4.007568 5.558227 6.510786 0.000000 2.343705 5.071378 3.276596 2.153655 1.097537 2.842665 3.463872 2.111648 3.855767 4.193767 2.635216 3.280778 2.139721 2.634395 3.774731 4.504949 2.369927 0.000000 3.259609 5.143366 2.986409 2.168708 2.858741 1.097578 2.766410 4.207094 4.161387 2.126956 2.133336 4.688815 2.725017 5.390462 3.985685 5.004667 3.060579 3.315064 0.000000 4.233538 2.845240 2.534963 2.195275 2.909885 2.770906 1.094290 3.375827 2.130498 3.294329 4.188742 3.116077 2.970362 4.816714 4.986462 6.376803 3.064182 3.924693 2.565188 0.000000 5.339880 2.530491 4.112353 2.167182 3.482558 2.805307 1.095497 3.874653 2.094313 2.639826 4.211207 3.393202 4.175144 5.369885 6.340332 7.594771 2.409803 4.273873 3.174686 1.771444 0.000000 5.642226 5.088688 5.460193 2.718129 4.149866 2.182164 3.234056 5.133103 4.419091 1.095349 2.862531 5.233349 5.010474 6.403103 6.736247 7.586478 2.453631 4.324139 3.055413 3.856332 2.748015 0.000000 5.501755 6.181791 5.446214 3.464821 4.705018 2.169511 4.001267 5.973406 5.442025 1.096031 2.680881 6.255504 5.091342 7.211989 6.308645 7.052263 3.675821 4.875976 2.517751 4.187172 3.684605 1.767576 0.000000 5.531966 4.678846 4.778733 2.859572 4.299130 2.185591 2.715425 5.281412 4.132744 1.094101 3.467485 5.224580 4.717810 6.699806 6.370359 7.423231 3.194762 4.825710 2.425684 2.864602 2.164325 1.777884 1.752116 0.000000 4.015101 6.208213 4.979833 2.718717 3.164929 2.179187 4.164129 4.419298 5.135718 2.853974 1.095607 5.197399 4.009974 5.184990 5.218558 5.652869 2.522054 2.633577 3.058775 4.721005 4.411332 2.775877 3.115454 3.887500 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="C"
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                                 y3="-0.62073"
                                 z3="-1.682894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.78051"
                                 y3="-1.386213"
                                 z3="-0.78771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.917804"
                                 y3="-3.61171"
                                 z3="0.986444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.824659"
                                 y3="-4.535516"
                                 z3="-0.083057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.024763"
                                 y3="-3.427049"
                                 z3="-0.789696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.33012"
                                 y3="-2.783203"
                                 z3="2.219892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.196931"
                                 y3="-3.785366"
                                 z3="1.023866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.635215"
                                 y3="-2.071656"
                                 z3="1.220502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.332123"
                                 y3="2.690526"
                                 z3="0.427684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.344744"
                                 y3="3.492409"
                                 z3="1.595732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.267176"
                                 y3="2.19343"
                                 z3="2.667199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.187093"
                                 y3="2.630261"
                                 z3="1.219201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.204446"
                                 y3="1.487835"
                                 z3="-1.644833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.578648"
                                 y3="-0.257135"
                                 z3="-1.52368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.60161"
                                 y3="1.133632"
                                 z3="-0.837883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.989875"
                                 y3="0.18887"
                                 z3="0.554304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.622715"
                                 y3="1.936397"
                                 z3="0.427424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,14,15,12,7,6,8,9,4,5,13,2,3,1/E:(2,3)/CRV:6.3,9.3,10.3,13.3,14.1,15.1/rA:36OO1O1CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s7;s6;s6;s8s9;s1s3s5;s8;s1;s15;s4;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.233220 0.000000 2.327332 4.808766 0.000000 3.689110 3.721508 3.042080 0.000000 2.411912 4.242874 2.499835 1.561389 0.000000 3.953987 4.998239 3.347815 1.561989 2.608167 0.000000 4.556279 2.444220 3.138036 1.550813 2.559727 2.589045 0.000000 3.230506 3.647165 3.254701 2.575098 1.535610 3.973032 2.947955 0.000000 5.019575 1.269618 3.777268 2.574334 2.973376 3.961752 1.527701 2.508066 0.000000 5.500019 5.257987 4.642045 2.567646 3.970567 1.549008 3.072672 5.142171 4.495953 0.000000 3.831766 6.284735 4.107514 2.582189 3.025661 1.550224 3.966731 4.489401 5.155340 2.528705 0.000000 4.398267 2.393087 3.767331 2.903282 2.528085 4.432254 2.571821 1.368684 1.479005 5.307265 5.286526 0.000000 1.398895 4.952677 1.251788 2.580937 1.538236 3.054504 3.208891 2.495028 3.756400 4.535066 3.463368 3.402943 0.000000 3.373908 4.919392 4.170903 3.914963 2.591070 5.170800 4.457399 1.511068 3.907575 6.440543 5.340584 2.526418 3.244604 0.000000 1.499823 7.249779 2.750082 4.948215 3.807916 4.994393 5.616891 4.529481 6.114749 6.490580 4.889729 5.570808 2.459651 4.580174 0.000000 2.428004 8.539856 4.239280 6.078591 4.822067 6.084961 6.933656 5.460352 7.369088 7.597160 5.642777 6.643711 3.728938 5.140384 1.524683 0.000000 4.421364 3.860503 4.103388 1.112828 2.139511 2.168443 2.166486 2.813299 2.831384 2.759831 2.826953 3.062978 3.485196 4.018754 5.796824 6.783544 0.000000 2.377325 5.189244 3.294265 2.193915 1.104922 2.886920 3.505889 2.142055 3.933103 4.264775 2.709560 3.334899 2.125242 2.652102 3.867932 4.574810 2.408012 0.000000 3.692452 5.217161 2.700651 2.173977 2.894099 1.109961 2.792826 4.270639 4.209685 2.165443 2.172157 4.721121 2.758444 5.462138 4.453541 5.670915 3.074841 3.340376 0.000000 4.344624 2.912112 2.463799 2.183201 2.872553 2.813154 1.107903 3.371390 2.141475 3.414427 4.239688 3.086222 2.950121 4.819862 5.153373 6.581350 3.084603 3.899664 2.559727 0.000000 5.558989 2.577056 4.087613 2.209784 3.527385 2.865435 1.102842 3.937757 2.131532 2.747212 4.316148 3.417090 4.227593 5.439737 6.602660 7.923789 2.505356 4.355825 3.173278 1.781986 0.000000 6.026139 5.324491 5.395816 2.807029 4.235634 2.201812 3.410711 5.255471 4.622676 1.107712 2.836934 5.375162 5.108265 6.496378 7.168261 8.186186 2.537890 4.393561 3.096339 4.036891 2.974008 0.000000 5.976490 6.317989 5.217354 3.528727 4.787176 2.193147 4.096089 6.081820 5.561064 1.105488 2.711543 6.346729 5.157607 7.314684 6.822977 7.857035 3.757322 4.961691 2.538010 4.274077 3.773593 1.786678 0.000000 5.964692 4.750129 4.685892 2.874080 4.355905 2.219196 2.778691 5.351432 4.195631 1.103642 3.508523 5.260207 4.827317 6.767893 6.876805 8.117991 3.183154 4.879381 2.501424 3.001889 2.176274 1.788914 1.779969 0.000000 4.443937 6.405029 4.915061 2.824020 3.304550 2.203054 4.285316 4.578067 5.309361 2.834460 1.107951 5.357530 4.121278 5.332811 5.656402 6.281942 2.618182 2.786368 3.101801 4.801354 4.546787 2.694620 3.115716 3.875258 0.000000 4.559113 7.160334 4.766932 3.538393 4.071255 2.193128 4.775390 5.563874 6.084345 2.711084 1.105516 6.329660 4.286485 6.409237 5.392094 6.075782 3.804923 3.770783 2.541993 4.930743 4.985758 3.119796 2.423805 3.714392 1.784984 0.000000 2.929945 6.570823 3.725262 2.900603 2.743160 2.224859 4.321675 4.213725 5.355912 3.511742 1.105106 5.227225 2.907892 4.831266 3.962618 4.584513 3.286541 2.236239 2.516256 4.473486 4.899120 3.879496 3.717640 4.390150 1.791187 1.779763 0.000000 5.205286 2.609798 4.665840 3.980716 3.535933 5.521356 3.546890 2.148311 2.191550 6.341074 6.341372 1.097220 4.334734 2.763719 6.309234 7.300351 4.020793 4.235479 5.811961 4.026038 4.277620 6.340509 7.399256 6.245094 6.345176 7.399110 6.248737 0.000000 4.326175 4.936676 4.897239 4.728381 3.539132 6.095140 5.007534 2.176776 4.141564 7.284070 6.381632 2.664115 4.138170 1.102416 5.390869 5.930080 4.777454 3.721830 6.372867 5.373463 5.951025 7.301662 8.215610 7.509436 6.342580 7.461220 5.917758 2.440702 0.000000 3.762692 5.543139 4.894094 4.133482 2.911046 5.295260 4.943052 2.164119 4.513943 6.515679 5.205248 3.213542 3.810311 1.108477 5.071655 5.423751 3.994008 2.567790 5.757051 5.456051 5.834263 6.426408 7.350832 6.985190 4.997091 6.269847 4.706955 3.466827 1.791601 0.000000 2.700661 5.640988 3.878198 4.327240 2.814246 5.371950 4.938590 2.169475 4.579093 6.780088 5.421916 3.298137 2.946911 1.106494 3.713037 4.146343 4.634046 2.798016 5.488186 5.090188 5.991797 6.975440 7.555885 7.144417 5.571479 6.418608 4.723224 3.607633 1.797665 1.770244 0.000000 2.122841 7.010680 2.678413 5.277369 4.114037 5.527009 5.670990 4.538737 5.978082 6.989771 5.673565 5.411131 2.702277 4.574231 1.104888 2.202774 6.175303 4.396475 4.924933 5.103816 6.694364 7.691971 7.413069 7.227169 6.437360 6.241692 4.831419 6.032859 5.207334 5.264886 3.684771 0.000000 2.120415 7.460971 2.699680 4.983270 4.135591 4.718884 5.615826 5.099730 6.349325 6.117380 4.650358 6.049057 2.716889 5.402561 1.104837 2.201160 5.914840 4.259406 4.005521 5.037600 6.500413 6.911215 6.306271 6.479607 5.563119 4.960946 3.820989 6.887216 6.259619 5.876613 4.645428 1.788750 0.000000 3.400618 9.357973 4.881327 7.014024 5.812123 6.935674 7.773505 6.434180 8.228543 8.412876 6.533617 7.552662 4.590487 6.125200 2.163983 1.105204 7.782352 5.638985 6.402513 7.309065 8.752832 9.076784 8.602670 8.886151 7.244321 6.860309 5.499373 8.183501 6.844373 6.470313 5.095042 2.554021 2.548906 0.000000 2.679252 8.910032 4.667933 6.068165 4.915882 5.890676 7.115915 5.747381 7.687151 7.359476 5.187534 7.007104 4.011123 5.463523 2.178839 1.103349 6.683408 4.464916 5.573832 6.859017 8.041192 7.896023 7.518967 8.005395 5.772410 5.513752 4.099701 7.738602 6.360511 5.548555 4.567672 3.116291 2.551176 1.790245 0.000000 2.687009 8.542598 4.659305 6.319056 4.905173 6.562367 7.165798 5.263323 7.389876 8.105603 6.128451 6.471180 4.006795 4.653630 2.179653 1.103481 6.922899 4.604137 6.272497 6.912941 8.205122 8.594905 8.474676 8.627682 6.626759 6.695544 5.061484 6.995605 5.334958 4.904424 3.593308 2.550872 3.115841 1.789879 1.790182 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6272218 0.3873427 0.2900834</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= 196 196 197 197 197 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 8645 LenP2D= 28363.</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= 200 RedAO= T EigKep= 1.13D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 196 196 196 197 197 MxSgAt= 36 MxSgA2= 36.</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">-731.658055002635</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.800148314038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142093311404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.887544914167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087396600128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.262936978481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.624607935686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.039645556967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.776708578486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.088372417512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048726860545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090041370530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001668953018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090084151459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042780928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090091779935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007628477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090142154970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050375035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090141676018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000478952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090142558864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000882845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090142712386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090142719455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090142720078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090142720221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090142720260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.090142720261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-732.090142720</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.295676055158e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.080907663918e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.432551078520e+03</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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   402653184 MDV=   200497113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497113 LenY=   200456672</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=  20100 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">-2.18186064e+00 -3.27316342e-01 1.06054041e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004066724 -0.002464166 0.017307209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053111475 0.005820038 -0.021116493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009199 0.008667662 -0.042360137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001157784 -0.001124746 -0.010490308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011021770 0.004446661 0.011024277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003015598 -0.004003775 0.006019995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006153797 0.002119153 0.008273509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009244550 0.010781178 0.017234102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035120486 0.008846606 0.011652664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000130706 -0.007599341 -0.003772764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006516625 -0.008651557 0.002929088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011583499 -0.014054261 -0.010142085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012751242 -0.011553045 0.031293796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002504681 0.000862781 -0.001924764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028072544 0.003550210 -0.017412651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000910290 -0.001759310 0.008877168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001102112 -0.000681879 0.006187256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005797566 -0.000761170 0.000755462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002946909 0.004043966 -0.007928646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004603504 0.000754178 -0.005512720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002936228 -0.004043729 -0.002601442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004738693 -0.000243997 0.005760289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003544093 -0.005643662 0.000453163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005082369 0.000582523 -0.004174533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003421211 -0.000047787 0.006926278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002037004 -0.006720568 -0.000136326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004620733 0.007032899 0.000209723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004909092 0.005583734 0.000146502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003556967 0.003597235 -0.000655372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004843575 -0.001826479 0.006830013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008844651 0.001864155 -0.000711214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003081727 0.004549578 -0.005992036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003125129 -0.001745746 -0.007205632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004266680 0.000938844 -0.004608080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001856007 -0.006323898 0.001242098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001872325 0.005207715 0.003622613</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053111475</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010610264</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">-732.106353186926</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106367085529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013898602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106366849384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000236145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106367177699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106367223775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106367229939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106367230262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106367230281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106367230321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-732.106367230</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">7.284397809499e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.031297652414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.408525466074e+03</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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   402653184 MDV=   200497113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497113 LenY=   200456672</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=  20100 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="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="200">-18.817452 -18.772070 -18.739446 -10.039649 -9.976089 -9.966697 -9.944535 -9.935319 -9.918530 -9.907665 -9.907522 -9.905951 -9.905926 -9.892021 -9.887213 -9.883842 -1.017875 -0.940731 -0.931501 -0.786532 -0.735774 -0.717891 -0.686786 -0.675300 -0.639302 -0.614802 -0.596618 -0.568048 -0.532315 -0.517450 -0.502194 -0.475105 -0.453968 -0.445085 -0.425915 -0.420849 -0.409872 -0.395479 -0.392825 -0.383916 -0.379354 -0.370740 -0.366478 -0.362337 -0.356572 -0.346586 -0.342826 -0.339431 -0.334429 -0.330622 -0.321036 -0.315299 -0.312860 -0.297408 -0.287871 -0.282895 -0.278311 -0.267719 -0.242070 -0.228230 -0.186672 -0.091971 -0.053709 0.020062 0.041146 0.069290 0.075532 0.089816 0.095986 0.100435 0.101728 0.111127 0.119322 0.125285 0.126469 0.134088 0.140181 0.144733 0.147940 0.149992 0.152943 0.156596 0.165783 0.166528 0.170217 0.177279 0.180820 0.184558 0.186942 0.197345 0.207898 0.213408 0.216418 0.221675 0.223044 0.237496 0.251897 0.254109 0.260567 0.270044 0.272898 0.277561 0.281899 0.292728 0.294267 0.299960 0.303514 0.318577 0.323328 0.330615 0.340707 0.346798 0.363548 0.371675 0.386108 0.389648 0.400696 0.415292 0.428040 0.433819 0.444759 0.450230 0.450834 0.456914 0.474678 0.478450 0.499967 0.509694 0.520015 0.528907 0.535335 0.544326 0.558405 0.579688 0.593361 0.609000 0.675261 0.687484 0.702253 0.755058 0.762637 0.769105 0.783935 0.819438 0.821612 0.836745 0.846887 0.854543 0.877265 0.899555 0.914906 0.918499 0.934188 0.969349 0.985539 1.001858 1.014169 1.044467 1.052559 1.053510 1.064910 1.070339 1.072113 1.082280 1.092167 1.102504 1.116747 1.129908 1.138797 1.153820 1.159939 1.191908 1.231360 1.252141 1.256465 1.277329 1.306783 1.325174 1.404973 1.447359 1.506597 1.700575 1.703763 1.774752 22.354182 22.477295 22.484202 22.533873 22.543986 22.606688 22.614809 22.638917 22.651056 22.679730 22.683831 22.705482 22.728027 41.505279 41.557455 41.573462</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">29.115504 29.116493 29.117209 15.956211 15.956467 15.959678 15.955885 15.955012 15.958688 15.959272 15.953061 15.956548 15.955284 15.954500 15.956668 15.956690 2.485243 2.814560 2.620930 1.433201 1.392312 1.546300 1.432109 1.587651 1.453865 1.374046 1.593045 1.454145 1.618054 1.490383 1.455390 1.388451 1.238119 1.181658 1.127368 1.360840 1.908936 1.101201 1.148404 1.161665 1.349975 1.369739 1.474619 1.209073 1.199951 1.626751 1.371915 1.257189 1.169150 1.315750 1.444287 1.549185 1.670471 1.456021 1.350400 1.442547 1.442140 2.184594 1.942029 1.899201 2.343856 1.854666 2.286660 1.755050 2.054031 1.286494 1.154137 1.076192 1.127338 1.215723 1.106862 1.192916 1.194726 1.083892 1.410594 1.306910 1.171033 0.976810 1.250555 1.126987 1.155623 1.186799 1.266766 1.526318 1.240777 1.156725 1.183293 1.386233 1.437623 1.275590 1.602983 1.484146 1.083459 1.513082 1.179121 1.644797 1.573866 1.793363 1.465032 1.663328 1.777800 1.822587 1.433620 1.379429 1.559793 1.646682 1.364703 1.715640 1.303631 1.597580 1.644775 2.078779 1.682141 1.547244 2.046690 1.784983 1.861229 2.335821 2.329668 2.200853 2.744472 2.262173 1.871390 2.499136 2.336206 2.349178 2.017481 2.251903 2.297062 2.358225 2.644175 2.011457 1.995347 2.258800 2.082766 2.018010 2.318797 2.179858 2.433075 2.529436 2.433383 2.471376 2.473447 2.703861 2.529771 2.417503 2.715941 2.951443 3.027807 2.966851 2.607562 3.015978 2.905196 2.971096 2.987211 2.833900 2.897229 2.725919 2.594322 2.675356 2.683931 2.843135 2.793827 2.709760 2.732675 2.746724 2.950741 2.799326 2.809402 2.734120 2.683570 2.775766 2.681325 2.595108 2.820322 2.775761 2.705314 2.793984 3.161750 2.995509 2.986599 5.133609 5.178001 5.406158 57.412992 57.401942 57.403435 57.402860 57.412899 57.383531 57.393836 57.403751 57.399786 57.390059 57.382892 57.396930 57.388824 105.848545 105.840863 105.840964</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.284397809499D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3646.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T08:28:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.232035 -0.201321 -0.195018 -0.106358 -0.370702 -0.011432 -0.593288 0.499339 0.119302 -0.767697 -0.788593 -0.546748 0.197900 -0.839932 -0.239494 -0.681989 0.245106 0.277299 0.226885 0.285434 0.252643 0.213781 0.216557 0.238093 0.213949 0.216793 0.258395 0.266264 0.242278 0.234243 0.240337 0.227003 0.225853 0.219614 0.228718 0.228819</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="56">-9.96670 -9.94454 -9.93532 -9.91853 -9.90766 -9.90752 -9.90595 -9.90593 -9.89202 -9.88721 -9.88384 -1.01788 -0.94073 -0.93150 -0.78653 -0.73577 -0.71789 -0.68679 -0.67530 -0.63930 -0.61480 -0.59662 -0.56805 -0.53232 -0.51745 -0.50219 -0.47510 -0.45397 -0.44508 -0.42591 -0.42085 -0.40987 -0.39548 -0.39283 -0.38392 -0.37935 -0.37074 -0.36648 -0.36234 -0.35657 -0.34659 -0.34283 -0.33943 -0.33443 -0.33062 -0.32104 -0.31530 -0.31286 -0.29741 -0.28787 -0.28290 -0.27831 -0.26772 -0.24207 -0.22823 -0.18667</array>
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                           <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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">1.13244 0.85922 0.95246 0.90562 0.99283 1.23742 1.17607 0.16855 0.46044 0.38977 1.13255 0.85913 0.97710 0.86837 1.03660 1.30091 1.02203 0.24651 0.42950 0.35422 1.13253 0.85913 0.97617 0.85505 1.29095 1.02572 1.06153 0.44003 0.37789 0.20503 1.17437 0.81406 0.72025 0.61024 0.85446 0.85266 0.89395 0.03531 0.03502 0.09046 1.17426 0.81388 0.71660 0.72227 0.88449 0.87658 0.89018 0.07512 0.03357 0.16723 1.17434 0.81412 0.72147 0.57146 0.86259 0.84773 0.89705 0.01904 0.02894 0.08760 1.17422 0.81408 0.72080 0.67698 0.91359 0.87873 0.90388 0.18406 0.14533 0.16778 1.17452 0.81384 0.76125 0.40712 0.88932 0.86522 0.76951 -0.07582 -0.18088 0.10917 1.17465 0.81385 0.79346 0.35985 0.82556 0.90020 0.72948 0.05437 0.06759 0.13635 1.17425 0.81429 0.72312 0.71395 0.89692 0.88771 0.91967 0.18417 0.18565 0.24394 1.17425 0.81429 0.72226 0.71568 0.89753 0.91754 0.88964 0.20435 0.23210 0.18645 1.17440 0.81394 0.75007 0.58663 0.89521 0.91039 0.81117 0.12303 0.21167 0.22088 1.17468 0.81379 0.80330 0.29424 0.82097 0.71834 0.88241 0.04931 0.17993 0.05001 1.17418 0.81427 0.72254 0.74830 0.92762 0.90248 0.90739 0.23503 0.19108 0.20729 1.17444 0.81422 0.75066 0.60348 0.76876 0.97319 0.83241 0.03492 0.19056 0.08916 1.17421 0.81437 0.72602 0.68289 0.87914 0.93228 0.91014 0.14293 0.22240 0.18645 0.51388 0.27022 0.51142 0.21784 0.51563 0.25848 0.50191 0.22059 0.51043 0.24356 0.50981 0.28365 0.51090 0.27576 0.51326 0.25420 0.51006 0.28024 0.51072 0.27297 0.51411 0.25107 0.51042 0.23365 0.50978 0.25286 0.50514 0.25823 0.50544 0.24363 0.51264 0.25545 0.51280 0.25604 0.50678 0.27716 0.50858 0.26052 0.50875 0.26336</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.274822 -0.226921 -0.224044 -0.080764 -0.354180 -0.024338 -0.579450 0.466763 0.144635 -0.743680 -0.754079 -0.497381 0.213038 -0.830200 -0.231804 -0.670818 0.215894 0.270736 0.225890 0.277496 0.246012 0.206537 0.213335 0.232537 0.209703 0.216316 0.234820 0.255935 0.237356 0.236626 0.250934 0.231911 0.231158 0.216063 0.230899 0.227887</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.22572724e+00 -1.99349684e-01 1.14204999e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.6572 -0.5067 2.9028</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3787</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.0425 -90.9237 -100.4386</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8519 8.4917 3.1097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.2409 7.8779 -1.6370 -7.8519 8.4917 3.1097</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-111.0514 35.6085 3.9797 4.4257 -4.7358 3.9967 4.0315 9.0900 1.6885 10.0684</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3106.3617 -1858.1300 -602.6492 -11.1587 170.3032 153.4018 26.3399 1.6167 5.3213 -815.3390 -610.1801 -417.5404 15.9089 15.3274 28.1781</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">-732.1063672</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.46E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.269E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.639942,5.8570253,-1.2170833,-5.8376909,6.3133553,2.3120099</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.2257272 -0.1993497 1.14205</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.37842054"
                        y3="0.50845043"
                        z3="0.04778186">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000027109 -0.000027946 0.000103543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000033588 -0.000015257 0.000004896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000041234 0.000001057 0.000200845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000047470 -0.000052988 -0.000013663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000075787 0.000009146 0.000017390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021487 0.000072850 -0.000011139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000063865 -0.000008752 0.000037030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000027144 -0.000045300 -0.000006844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008570 -0.000021518 -0.000029707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004884 0.000027532 0.000012419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007879 0.000012890 0.000006101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000053351 0.000079833 0.000023616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000111734 0.000041355 -0.000226233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000031415 -0.000027209 0.000010211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000079250 0.000028634 -0.000109773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001326 0.000004842 -0.000051602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000755 -0.000009964 -0.000019264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000042140 0.000006238 -0.000011123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004942 -0.000022544 0.000013589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000047294 -0.000008575 0.000003181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016955 0.000007003 0.000008040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016278 -0.000007758 -0.000016347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008379 0.000004068 -0.000013406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006768 -0.000005008 0.000000741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010831 -0.000008215 -0.000023200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000017414 0.000008877 -0.000003083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004557 -0.000038540 0.000004362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000012915 -0.000028333 0.000000327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011411 -0.000008387 0.000013515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000007608 0.000000421 -0.000015780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002359 0.000018534 0.000000499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000706 -0.000003596 0.000029556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004742 0.000008811 0.000028197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000007363 0.000001856 0.000024290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000478 0.000011911 0.000003480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003644 -0.000005971 0.000005337</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.75459938"
                        y3="0.99385688"
                        z3="-0.95395301"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.91035716"
                        y3="0.10710621"
                        z3="-1.71295275"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.95008096"
                        y3="-1.04248598"
                        z3="0.40162921"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.07543442"
                        y3="0.10983084"
                        z3="0.64333082"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.27274649"
                        y3="-2.4238349"
                        z3="0.13162564"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.96325794"
                        y3="-0.65032879"
                        z3="-0.7050357"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6054519"
                        y3="1.474607"
                        z3="0.8218736"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.60868148"
                        y3="0.71641357"
                        z3="-0.4829671"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.32409761"
                        y3="-3.55867859"
                        z3="0.05278147"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.78427193"
                        y3="-2.77666059"
                        z3="1.20931775"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8433311"
                        y3="1.7177518"
                        z3="0.29099471"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.11561682"
                        y3="0.22637182"
                        z3="-0.48388143"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.15906809"
                        y3="2.51197033"
                        z3="1.61099495"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.48839504"
                        y3="0.68039142"
                        z3="-0.94613049"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.74722591"
                        y3="1.00368541"
                        z3="-0.14895772"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.51179153"
                        y3="-1.13419946"
                        z3="1.35790153"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.65002205"
                        y3="-0.09388471"
                        z3="1.56485256"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.23809131"
                        y3="-2.36274478"
                        z3="-0.85190182"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.44328977"
                        y3="-0.62073038"
                        z3="-1.68289357"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.78051013"
                        y3="-1.38621258"
                        z3="-0.78771006"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9178038"
                        y3="-3.61171022"
                        z3="0.98644405"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.82465864"
                        y3="-4.53551637"
                        z3="-0.0830572"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.02476292"
                        y3="-3.42704871"
                        z3="-0.78969583"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.33011988"
                        y3="-2.78320303"
                        z3="2.21989156"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.19693079"
                        y3="-3.78536564"
                        z3="1.02386642"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.63521466"
                        y3="-2.07165643"
                        z3="1.22050173"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.33212315"
                        y3="2.69052601"
                        z3="0.4276837"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.34474446"
                        y3="3.49240921"
                        z3="1.59573241"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.26717612"
                        y3="2.1934297"
                        z3="2.66719858"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18709285"
                        y3="2.63026148"
                        z3="1.21920136"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.20444562"
                        y3="1.48783521"
                        z3="-1.64483263"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.57864837"
                        y3="-0.25713496"
                        z3="-1.52368049"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.60160966"
                        y3="1.13363161"
                        z3="-0.83788269"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.98987469"
                        y3="0.18887035"
                        z3="0.55430427"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.62271535"
                        y3="1.93639686"
                        z3="0.42742433"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,14,15,12,7,6,8,9,4,5,13,2,3,1/E:(2,3)/CRV:6.3,9.3,10.3,13.3,14.1,15.1/rA:36OO1O1CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s7;s6;s6;s8s9;s1s3s5;s8;s1;s15;s4;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s16;/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">000091120</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H20O3)]</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="-2.37842"
                        y3="0.50845"
                        z3="0.04778"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.7546"
                        y3="0.99386"
                        z3="-0.95395"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.91036"
                        y3="0.10711"
                        z3="-1.71295"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.95008"
                        y3="-1.04249"
                        z3="0.40163"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.07543"
                        y3="0.10983"
                        z3="0.64333"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.27275"
                        y3="-2.42384"
                        z3="0.13163"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.96326"
                        y3="-0.65033"
                        z3="-0.70504"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.60545"
                        y3="1.47461"
                        z3="0.82187"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.60868"
                        y3="0.71641"
                        z3="-0.48297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3241"
                        y3="-3.55868"
                        z3="0.05278"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.78427"
                        y3="-2.77666"
                        z3="1.20932"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.84333"
                        y3="1.71775"
                        z3="0.2910"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.11562"
                        y3="0.22637"
                        z3="-0.48388"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.15907"
                        y3="2.51197"
                        z3="1.6110"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4884"
                        y3="0.68039"
                        z3="-0.94613"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.74723"
                        y3="1.00368"
                        z3="-0.14896"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.51179"
                        y3="-1.1342"
                        z3="1.3579"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.65002"
                        y3="-0.09389"
                        z3="1.56485"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.23809"
                        y3="-2.36275"
                        z3="-0.8519"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.44329"
                        y3="-0.62073"
                        z3="-1.68289"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.78051"
                        y3="-1.38621"
                        z3="-0.78771"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9178"
                        y3="-3.61171"
                        z3="0.98644"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.82466"
                        y3="-4.53552"
                        z3="-0.08306"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.02476"
                        y3="-3.42705"
                        z3="-0.7897"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.33012"
                        y3="-2.7832"
                        z3="2.21989"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.19693"
                        y3="-3.78537"
                        z3="1.02387"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.63522"
                        y3="-2.07166"
                        z3="1.2205"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.33212"
                        y3="2.69053"
                        z3="0.42768"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.34474"
                        y3="3.49241"
                        z3="1.59573"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.26718"
                        y3="2.19343"
                        z3="2.6672"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18709"
                        y3="2.63026"
                        z3="1.2192"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.20445"
                        y3="1.48784"
                        z3="-1.64483"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.57865"
                        y3="-0.25714"
                        z3="-1.52368"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.60161"
                        y3="1.13363"
                        z3="-0.83788"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.98988"
                        y3="0.18887"
                        z3="0.5543"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.62272"
                        y3="1.9364"
                        z3="0.42742"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,14,15,12,7,6,8,9,4,5,13,2,3,1/E:(2,3)/CRV:6.3,9.3,10.3,13.3,14.1,15.1/rA:36OO1O1CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s7;s6;s6;s8s9;s1s3s5;s8;s1;s15;s4;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s16;/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-31497.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=000091120-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">000091120</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000337 0.000093 0.080935 0.028699</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 NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.731445e-05</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">1162.2259988651</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.378421"
                                 y3="0.50845"
                                 z3="0.047782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.754599"
                                 y3="0.993857"
                                 z3="-0.953953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.910357"
                                 y3="0.107106"
                                 z3="-1.712953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.950081"
                                 y3="-1.042486"
                                 z3="0.401629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.075434"
                                 y3="0.109831"
                                 z3="0.643331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.272746"
                                 y3="-2.423835"
                                 z3="0.131626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.963258"
                                 y3="-0.650329"
                                 z3="-0.705036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.605452"
                                 y3="1.474607"
                                 z3="0.821874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.608681"
                                 y3="0.716414"
                                 z3="-0.482967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.324098"
                                 y3="-3.558679"
                                 z3="0.052781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.784272"
                                 y3="-2.776661"
                                 z3="1.209318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.843331"
                                 y3="1.717752"
                                 z3="0.290995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.115617"
                                 y3="0.226372"
                                 z3="-0.483881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.159068"
                                 y3="2.51197"
                                 z3="1.610995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.488395"
                                 y3="0.680391"
                                 z3="-0.94613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.747226"
                                 y3="1.003685"
                                 z3="-0.148958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.511792"
                                 y3="-1.134199"
                                 z3="1.357902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.650022"
                                 y3="-0.093885"
                                 z3="1.564853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.238091"
                                 y3="-2.362745"
                                 z3="-0.851902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.44329"
                                 y3="-0.62073"
                                 z3="-1.682894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.78051"
                                 y3="-1.386213"
                                 z3="-0.78771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.917804"
                                 y3="-3.61171"
                                 z3="0.986444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.824659"
                                 y3="-4.535516"
                                 z3="-0.083057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.024763"
                                 y3="-3.427049"
                                 z3="-0.789696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.33012"
                                 y3="-2.783203"
                                 z3="2.219892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.196931"
                                 y3="-3.785366"
                                 z3="1.023866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.635215"
                                 y3="-2.071656"
                                 z3="1.220502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.332123"
                                 y3="2.690526"
                                 z3="0.427684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.344744"
                                 y3="3.492409"
                                 z3="1.595732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.267176"
                                 y3="2.19343"
                                 z3="2.667199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.187093"
                                 y3="2.630261"
                                 z3="1.219201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.204446"
                                 y3="1.487835"
                                 z3="-1.644833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.578648"
                                 y3="-0.257135"
                                 z3="-1.52368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.60161"
                                 y3="1.133632"
                                 z3="-0.837883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.989875"
                                 y3="0.18887"
                                 z3="0.554304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.622715"
                                 y3="1.936397"
                                 z3="0.427424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,14,15,12,7,6,8,9,4,5,13,2,3,1/E:(2,3)/CRV:6.3,9.3,10.3,13.3,14.1,15.1/rA:36OO1O1CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s7;s6;s6;s8s9;s1s3s5;s8;s1;s15;s4;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.233220 0.000000 2.327333 4.808765 0.000000 3.689110 3.721507 3.042080 0.000000 2.411913 4.242873 2.499836 1.561389 0.000000 3.953987 4.998240 3.347815 1.561989 2.608167 0.000000 4.556279 2.444220 3.138036 1.550813 2.559727 2.589046 0.000000 3.230507 3.647165 3.254702 2.575098 1.535610 3.973032 2.947956 0.000000 5.019575 1.269618 3.777268 2.574334 2.973376 3.961752 1.527702 2.508066 0.000000 5.500019 5.257987 4.642045 2.567647 3.970567 1.549009 3.072672 5.142171 4.495954 0.000000 3.831766 6.284735 4.107515 2.582190 3.025662 1.550224 3.966732 4.489401 5.155340 2.528706 0.000000 4.398267 2.393087 3.767331 2.903282 2.528084 4.432254 2.571822 1.368684 1.479005 5.307266 5.286527 0.000000 1.398895 4.952677 1.251788 2.580937 1.538236 3.054505 3.208892 2.495028 3.756400 4.535066 3.463368 3.402943 0.000000 3.373908 4.919392 4.170904 3.914963 2.591069 5.170799 4.457399 1.511067 3.907574 6.440543 5.340584 2.526417 3.244603 0.000000 1.499822 7.249778 2.750082 4.948215 3.807916 4.994393 5.616891 4.529481 6.114749 6.490580 4.889729 5.570808 2.459651 4.580173 0.000000 2.428004 8.539856 4.239280 6.078591 4.822068 6.084960 6.933656 5.460352 7.369088 7.597160 5.642777 6.643711 3.728937 5.140384 1.524683 0.000000 4.421365 3.860502 4.103388 1.112829 2.139511 2.168444 2.166487 2.813298 2.831384 2.759832 2.826954 3.062978 3.485197 4.018753 5.796824 6.783545 0.000000 2.377325 5.189244 3.294265 2.193915 1.104923 2.886920 3.505889 2.142055 3.933103 4.264775 2.709560 3.334899 2.125242 2.652102 3.867932 4.574810 2.408012 0.000000 3.692452 5.217161 2.700651 2.173977 2.894099 1.109961 2.792826 4.270639 4.209685 2.165443 2.172157 4.721121 2.758445 5.462138 4.453541 5.670915 3.074841 3.340377 0.000000 4.344624 2.912112 2.463798 2.183202 2.872554 2.813155 1.107903 3.371390 2.141475 3.414428 4.239689 3.086222 2.950122 4.819862 5.153373 6.581350 3.084604 3.899664 2.559728 0.000000 5.558989 2.577056 4.087612 2.209784 3.527385 2.865435 1.102842 3.937757 2.131533 2.747211 4.316148 3.417091 4.227594 5.439737 6.602660 7.923789 2.505356 4.355825 3.173277 1.781987 0.000000 6.026139 5.324491 5.395816 2.807028 4.235634 2.201812 3.410711 5.255471 4.622676 1.107712 2.836934 5.375161 5.108265 6.496377 7.168261 8.186186 2.537890 4.393561 3.096339 4.036891 2.974008 0.000000 5.976490 6.317988 5.217354 3.528726 4.787176 2.193147 4.096089 6.081820 5.561064 1.105487 2.711543 6.346729 5.157607 7.314683 6.822977 7.857035 3.757322 4.961691 2.538010 4.274077 3.773592 1.786677 0.000000 5.964692 4.750129 4.685892 2.874080 4.355906 2.219197 2.778691 5.351433 4.195632 1.103642 3.508524 5.260208 4.827318 6.767893 6.876805 8.117991 3.183155 4.879381 2.501424 3.001889 2.176274 1.788914 1.779968 0.000000 4.443937 6.405030 4.915062 2.824020 3.304551 2.203054 4.285317 4.578067 5.309361 2.834461 1.107952 5.357530 4.121278 5.332811 5.656402 6.281942 2.618183 2.786368 3.101802 4.801355 4.546787 2.694621 3.115717 3.875259 0.000000 4.559113 7.160334 4.766932 3.538394 4.071256 2.193128 4.775390 5.563875 6.084345 2.711085 1.105516 6.329660 4.286485 6.409237 5.392094 6.075781 3.804924 3.770784 2.541993 4.930744 4.985758 3.119797 2.423805 3.714392 1.784985 0.000000 2.929944 6.570823 3.725263 2.900603 2.743160 2.224859 4.321675 4.213724 5.355912 3.511744 1.105107 5.227225 2.907892 4.831265 3.962617 4.584513 3.286542 2.236238 2.516256 4.473487 4.899120 3.879497 3.717641 4.390151 1.791187 1.779764 0.000000 5.205286 2.609798 4.665840 3.980716 3.535933 5.521356 3.546890 2.148310 2.191549 6.341075 6.341372 1.097220 4.334734 2.763718 6.309234 7.300351 4.020792 4.235480 5.811961 4.026038 4.277620 6.340509 7.399256 6.245095 6.345176 7.399110 6.248737 0.000000 4.326175 4.936676 4.897239 4.728381 3.539131 6.095140 5.007534 2.176775 4.141564 7.284070 6.381632 2.664115 4.138169 1.102416 5.390868 5.930080 4.777454 3.721830 6.372867 5.373463 5.951025 7.301661 8.215609 7.509436 6.342580 7.461220 5.917758 2.440702 0.000000 3.762693 5.543139 4.894095 4.133482 2.911046 5.295260 4.943053 2.164119 4.513942 6.515680 5.205248 3.213542 3.810312 1.108477 5.071655 5.423752 3.994008 2.567790 5.757052 5.456052 5.834263 6.426408 7.350832 6.985191 4.997091 6.269848 4.706955 3.466827 1.791601 0.000000 2.700660 5.640987 3.878198 4.327240 2.814246 5.371949 4.938590 2.169475 4.579092 6.780088 5.421916 3.298137 2.946910 1.106495 3.713037 4.146342 4.634045 2.798016 5.488186 5.090188 5.991797 6.975440 7.555884 7.144417 5.571479 6.418608 4.723223 3.607633 1.797665 1.770245 0.000000 2.122842 7.010680 2.678413 5.277369 4.114038 5.527009 5.670990 4.538738 5.978082 6.989772 5.673566 5.411132 2.702278 4.574232 1.104889 2.202774 6.175304 4.396476 4.924933 5.103817 6.694364 7.691971 7.413069 7.227169 6.437361 6.241692 4.831419 6.032859 5.207334 5.264887 3.684772 0.000000 2.120415 7.460971 2.699680 4.983270 4.135591 4.718884 5.615826 5.099730 6.349324 6.117380 4.650358 6.049056 2.716888 5.402560 1.104837 2.201159 5.914840 4.259406 4.005521 5.037600 6.500412 6.911214 6.306271 6.479607 5.563118 4.960946 3.820989 6.887216 6.259618 5.876613 4.645426 1.788750 0.000000 3.400618 9.357973 4.881327 7.014024 5.812124 6.935674 7.773506 6.434180 8.228543 8.412877 6.533618 7.552662 4.590487 6.125201 2.163983 1.105204 7.782353 5.638986 6.402514 7.309066 8.752832 9.076785 8.602670 8.886152 7.244321 6.860310 5.499374 8.183502 6.844373 6.470314 5.095042 2.554021 2.548907 0.000000 2.679251 8.910032 4.667934 6.068165 4.915883 5.890676 7.115915 5.747382 7.687151 7.359477 5.187534 7.007105 4.011123 5.463523 2.178839 1.103349 6.683409 4.464917 5.573832 6.859017 8.041192 7.896023 7.518967 8.005395 5.772410 5.513752 4.099700 7.738603 6.360511 5.548556 4.567672 3.116291 2.551176 1.790246 0.000000 2.687009 8.542598 4.659305 6.319056 4.905173 6.562367 7.165798 5.263323 7.389875 8.105603 6.128452 6.471180 4.006794 4.653630 2.179652 1.103481 6.922899 4.604137 6.272497 6.912941 8.205122 8.594905 8.474676 8.627682 6.626759 6.695544 5.061484 6.995604 5.334957 4.904424 3.593307 2.550871 3.115841 1.789880 1.790183 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H20O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.325788"
                                 y3="-0.082442"
                                 z3="0.040857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.556421"
                                 y3="-1.895116"
                                 z3="-0.942437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.803004"
                                 y3="-0.019451"
                                 z3="-1.718017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.259782"
                                 y3="0.709603"
                                 z3="0.395663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.007899"
                                 y3="-0.19085"
                                 z3="0.640423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.899398"
                                 y3="2.203688"
                                 z3="0.117017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.165072"
                                 y3="0.10054"
                                 z3="-0.706387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.375487"
                                 y3="-1.670027"
                                 z3="0.827537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.497554"
                                 y3="-1.372611"
                                 z3="-0.475831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.172462"
                                 y3="3.082352"
                                 z3="0.035266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.057193"
                                 y3="2.783736"
                                 z3="1.190176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.531659"
                                 y3="-2.179375"
                                 z3="0.301108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.031085"
                                 y3="-0.084563"
                                 z3="-0.488906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.597453"
                                 y3="-2.512052"
                                 z3="1.619816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.445134"
                                 y3="-0.014331"
                                 z3="-0.95508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.745309"
                                 y3="-0.051862"
                                 z3="-0.159596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.826595"
                                 y3="0.682184"
                                 z3="1.35293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.509997"
                                 y3="0.137919"
                                 z3="1.559416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.388941"
                                 y3="2.249788"
                                 z3="-0.867524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.652542"
                                 y3="0.179393"
                                 z3="-1.685439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.122897"
                                 y3="0.640672"
                                 z3="-0.790591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.762127"
                                 y3="3.010098"
                                 z3="0.9702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.897567"
                                 y3="4.143658"
                                 z3="-0.106738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.828977"
                                 y3="2.796961"
                                 z3="-0.804713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.386035"
                                 y3="2.696865"
                                 z3="2.201887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.240383"
                                 y3="3.857009"
                                 z3="0.998627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.041084"
                                 y3="2.280681"
                                 z3="1.20265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.797044"
                                 y3="-3.234395"
                                 z3="0.443915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.318851"
                                 y3="-3.578644"
                                 z3="1.610751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.635261"
                                 y3="-2.171899"
                                 z3="2.674135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.626028"
                                 y3="-2.406124"
                                 z3="1.225934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.34252"
                                 y3="-0.867976"
                                 z3="-1.64901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.328534"
                                 y3="0.917241"
                                 z3="-1.537525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.606497"
                                 y3="0.003323"
                                 z3="-0.850093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.806016"
                                 y3="0.800023"
                                 z3="0.538964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.827423"
                                 y3="-0.98619"
                                 z3="0.421747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,14,15,12,7,6,8,9,4,5,13,2,3,1/E:(2,3)/CRV:6.3,9.3,10.3,13.3,14.1,15.1/rA:36OO1O1CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s7;s6;s6;s8s9;s1s3s5;s8;s1;s15;s4;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6272217 0.3873427 0.2900834</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= 9316 NPrTT= 46756 LenC2= 8645 LenP2D= 28363.</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= 200 RedAO= T EigKep= 1.13D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36.</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">-731.688589451619</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.813417066887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124827615268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.851305007679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037887940792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.411158966339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.440146041339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.080397568320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.669238601981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.105218075839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024820507519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106268448657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001050372818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106367483149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099034492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106383234160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015751011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106393046602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009812442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106329573621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063472981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106329802568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106329878277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106329991171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106330021153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106330022398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106330022448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.106330022464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-732.106330022</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.284398884421e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.031297649888e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.408525432558e+03</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=206216608.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141358 IEndB=      141358 NGot=   402653184 MDV=   200496777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200496777 LenY=   200456336</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=  20100 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652620 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=206085743.</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= 20100 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 8.48D-15 1.00D-09 XBig12= 3.08D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 8.48D-15 1.00D-09 XBig12= 1.40D+02 2.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 8.48D-15 1.00D-09 XBig12= 2.50D-01 3.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 8.48D-15 1.00D-09 XBig12= 9.02D-05 7.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 8.48D-15 1.00D-09 XBig12= 6.95D-09 6.54D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.48D-15 1.00D-09 XBig12= 4.87D-13 5.71D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.48D-15 1.00D-09 XBig12= 3.03D-16 1.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 488 with 111 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 149.27 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">181.902 6.295 144.155 16.482 -2.624 121.754</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">322.035 29.858 214.423 59.433 1.561 239.611</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">PT2329.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T08:38:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.81746 -18.77209 -18.73944 -10.03965 -9.97609 -9.96670 -9.94453 -9.93532 -9.91852 -9.90766 -9.90751 -9.90595 -9.90592 -9.89202 -9.88721 -9.88383 -1.01788 -0.94074 -0.93150 -0.78653 -0.73577 -0.71789 -0.68678 -0.67530 -0.63930 -0.61480 -0.59662 -0.56805 -0.53231 -0.51745 -0.50220 -0.47510 -0.45397 -0.44509 -0.42591 -0.42085 -0.40987 -0.39548 -0.39282 -0.38391 -0.37935 -0.37074 -0.36648 -0.36234 -0.35657 -0.34658 -0.34283 -0.33943 -0.33443 -0.33062 -0.32104 -0.31530 -0.31286 -0.29741 -0.28787 -0.28290 -0.27831 -0.26773 -0.24207 -0.22823 -0.18667</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.09197 -0.05372 0.02007 0.04114 0.06929 0.07553 0.08982 0.09598 0.10042 0.10173 0.11113 0.11932 0.12529 0.12646 0.13409 0.14019 0.14474 0.14795 0.14999 0.15294 0.15660 0.16579 0.16653 0.17022 0.17729 0.18083 0.18456 0.18694 0.19736 0.20790 0.21342 0.21641 0.22168 0.22306 0.23748 0.25188 0.25411 0.26056 0.27005 0.27290 0.27756 0.28190 0.29272 0.29424 0.29993 0.30351 0.31857 0.32331 0.33061 0.34072 0.34678 0.36355 0.37169 0.38612 0.38966 0.40073 0.41530 0.42805 0.43382 0.44476 0.45024 0.45085 0.45691 0.47468 0.47845 0.50001 0.50968 0.52000 0.52891 0.53535 0.54436 0.55840 0.57969 0.59337 0.60899 0.67532 0.68746 0.70225 0.75503 0.76265 0.76911 0.78394 0.81945 0.82162 0.83679 0.84690 0.85455 0.87727 0.89956 0.91489 0.91850 0.93418 0.96936 0.98554 1.00187 1.01418 1.04447 1.05256 1.05352 1.06491 1.07034 1.07210 1.08228 1.09217 1.10250 1.11677 1.12991 1.13880 1.15381 1.15994 1.19191 1.23136 1.25214 1.25645 1.27733 1.30679 1.32517 1.40497 1.44738 1.50662 1.70059 1.70377 1.77476 22.35419 22.47729 22.48420 22.53388 22.54399 22.60668 22.61481 22.63892 22.65106 22.67973 22.68384 22.70548 22.72803 41.50527 41.55745 41.57346</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.274820 -0.226911 -0.224042 -0.080315 -0.354506 -0.024554 -0.579474 0.466846 0.144570 -0.743664 -0.753826 -0.497306 0.213105 -0.830279 -0.231836 -0.670744 0.215851 0.270745 0.225958 0.277488 0.245959 0.206499 0.213313 0.232537 0.209627 0.216238 0.234766 0.255897 0.237377 0.236644 0.250979 0.231919 0.231141 0.216061 0.230885 0.227872</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.274820 -0.226911 -0.224042 0.135537 -0.083760 0.201405 -0.056028 0.466846 0.144570 -0.091315 -0.093194 -0.241409 0.213105 -0.105279 0.231224 0.004073</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.13084734e+00 6.84941772e-01 1.13529552e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.81902064e+02 6.29479733e+00 1.44155251e+02 1.64821481e+01 -2.62374390e+00 1.21754299e+02</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">-16.2495 -0.0004 -0.0004 0.0007 5.1675 9.1614 17.3899 45.7500 50.3563</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">14.6313 45.7273 50.1774 59.4075 89.1566 102.8170 130.4132 143.4984 154.6095 179.2833 192.4626 201.9296 214.8080 222.9351 255.2778 280.2262 305.9232 335.8280 344.9689 375.2054 380.8623 438.1137 448.1793 475.4988 517.1410 540.5909 545.3577 621.2039 710.9120 734.5796 798.3107 808.8866 814.3062 838.3199 869.9234 893.4978 910.5359 922.9662 939.3195 949.8711 960.6004 1012.7353 1016.0901 1021.9173 1047.5713 1084.9304 1097.4463 1113.4897 1130.1640 1134.9378 1148.7491 1160.5852 1175.3054 1184.5172 1248.3652 1251.4540 1268.0361 1268.2231 1293.4087 1308.6666 1321.8010 1324.3341 1342.0445 1346.7211 1357.2883 1382.5467 1396.5809 1399.3593 1401.0723 1436.4451 1456.1414 1463.8019 1464.7482 1467.4551 1473.2340 1479.9002 1483.7979 1485.9113 1496.5626 1583.0050 1630.3334 1650.5278 2947.4944 2967.5822 2968.6308 2972.7655 2980.5204 2996.2994 2997.4980 3012.0739 3027.1814 3042.9942 3058.6150 3066.4200 3069.9018 3070.6732 3074.6683 3085.0465 3093.1253 3096.5857 3107.6960 3130.9708</array>
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                        y3="-2.783203"
                        z3="2.219892"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.196931"
                        y3="-3.785366"
                        z3="1.023866"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.635215"
                        y3="-2.071656"
                        z3="1.220502"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.332123"
                        y3="2.690526"
                        z3="0.427684"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.344744"
                        y3="3.492409"
                        z3="1.595732"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.267176"
                        y3="2.19343"
                        z3="2.667199"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.187093"
                        y3="2.630261"
                        z3="1.219201"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.204446"
                        y3="1.487835"
                        z3="-1.644833"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.578648"
                        y3="-0.257135"
                        z3="-1.52368"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.60161"
                        y3="1.133632"
                        z3="-0.837883"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.989875"
                        y3="0.18887"
                        z3="0.554304"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.622715"
                        y3="1.936397"
                        z3="0.427424"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,11,14,15,12,7,6,8,9,4,5,13,2,3,1/E:(2,3)/CRV:6.3,9.3,10.3,13.3,14.1,15.1/rA:36OO1O1CCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s7;s6;s6;s8s9;s1s3s5;s8;s1;s15;s4;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
