<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262811</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.3160"
                        y3="0.56764"
                        z3="0.63932"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.96157"
                        y3="0.65185"
                        z3="-1.59494"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.89214"
                        y3="1.04875"
                        z3="0.95045"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.10254"
                        y3="0.18203"
                        z3="-0.37281"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.28601"
                        y3="0.69373"
                        z3="0.0594"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.17215"
                        y3="1.23606"
                        z3="-0.01706"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.41389"
                        y3="-0.19593"
                        z3="-0.46985"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.40392"
                        y3="-1.16705"
                        z3="0.26304"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7368"
                        y3="-1.17379"
                        z3="1.71992"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.53256"
                        y3="0.79227"
                        z3="-0.47604"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.76327"
                        y3="0.22602"
                        z3="0.07258"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.36783"
                        y3="-2.28634"
                        z3="-0.46528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.94726"
                        y3="-0.45617"
                        z3="-0.55558"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.6751"
                        y3="0.11167"
                        z3="0.40848"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.10693"
                        y3="0.06521"
                        z3="-1.48973"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.35244"
                        y3="0.75619"
                        z3="1.16633"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.43764"
                        y3="1.73226"
                        z3="-0.29739"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.17443"
                        y3="1.44219"
                        z3="1.0757"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.93182"
                        y3="2.2037"
                        z3="-0.50875"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.22575"
                        y3="-1.25631"
                        z3="-0.18888"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.42557"
                        y3="-0.19101"
                        z3="-1.57767"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.71913"
                        y3="-2.18274"
                        z3="2.15115"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.04062"
                        y3="-0.55931"
                        z3="2.30565"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.75194"
                        y3="-0.77174"
                        z3="1.88497"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.15379"
                        y3="-2.31242"
                        z3="-1.52187"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.56776"
                        y3="-3.26594"
                        z3="-0.05986"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.11532"
                        y3="-0.10134"
                        z3="-1.58098"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.86859"
                        y3="-0.24491"
                        z3="0.00893"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.83182"
                        y3="-1.54521"
                        z3="-0.60085"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.14575"
                        y3="0.70153"
                        z3="-0.38557"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.64522"
                        y3="-0.94789"
                        z3="0.13683"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.15615"
                        y3="0.27328"
                        z3="1.37818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <formula concise="C11H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h10H,1,5-7H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,14,7,5,6,8,11,4,10,3,2,1/CRV:1.3,8.3,9.3,11.3,12.1,13.1/rA:32OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s8;s1s2s6;s3s7;s8;s11;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/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-16628.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=000262811.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262811</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">10 14 10 11 5 6 8 15 7 16 17 10 18 19 11 20 21 9 12 22 23 24 13 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3814 1.452 1.2065 1.21 1.5417 1.5432 1.5216 1.123 1.5309 1.1107 1.1085 1.5028 1.112 1.1117 1.5143 1.113 1.1079 1.4944 1.3359 1.0974 1.0979 1.1043 1.5039 1.0784 1.0789 1.098 1.101 1.0961 1.0954 1.0942 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 5 5 5 6 6 8 4 4 4 7 7 16 4 4 4 10 10 18 5 5 5 11 11 20 4 4 9 8 8 8 22 22 23 1 1 2 3 3 7 8 8 25 11 11 11 27 27 28 1 1 1 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">14 6 8 15 8 15 15 7 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 9 12 12 22 23 24 23 24 24 2 6 6 7 13 13 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">116.9717 109.4473 110.8264 108.4743 111.8362 107.3141 108.8205 111.9476 110.6063 110.1163 109.4602 109.4136 105.0647 110.8141 110.766 110.0416 110.6718 108.5217 105.8855 111.7608 109.9896 110.5407 109.0064 110.3376 104.9778 117.0973 120.6445 122.2582 112.56 112.107 110.4161 107.1415 106.9067 107.422 121.883 108.3505 129.7547 122.9727 121.8438 115.1832 124.0432 123.4285 112.5205 111.3442 110.9533 112.6454 106.7825 107.3759 107.4559 110.3835 108.5409 102.9546 110.6821 111.956 112.0206</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">14 14 10 10 10 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 6 6 15 15 4 4 4 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 4 4 4 12 12 12 4 4 9 9 3 3 3 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">10 10 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">2 6 30 31 32 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 9 12 9 12 9 12 11 20 21 11 20 21 11 20 21 1 2 1 2 1 2 3 13 3 13 3 13 22 23 24 22 23 24 25 26 25 26 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-1.8862 179.2527 45.3477 -76.1203 165.0018 170.5688 -67.0704 48.6152 -65.6279 56.7329 172.4185 53.7783 176.139 -68.1753 -177.6997 59.0672 -57.6717 59.0927 -64.1404 179.1206 -60.1789 176.588 59.8491 -73.7286 106.278 48.6948 -131.2986 167.0734 -12.92 174.1474 52.9258 -62.5407 51.1353 -70.0863 174.4472 -63.4974 175.2811 59.8145 -113.6763 67.5815 9.6111 -169.1311 125.3923 -53.3498 -9.145 171.0583 112.6446 -67.1521 -132.5717 47.6316 167.1313 46.252 -73.4852 -12.8754 -133.7548 106.5081 1.4707 -179.6252 -178.5223 0.3818 108.3792 -10.4102 -130.9275 -71.8216 169.389 48.8717</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7260 NPrTT= 36394 LenC2= 6647 LenP2D= 21995.</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= 176 RedAO= T EigKep= 1.66D-03 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 162</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="90">0.00109 0.00146 0.00234 0.00372 0.00413 0.00532 0.00623 0.00744 0.00839 0.01584 0.01957 0.02671 0.02912 0.03067 0.03465 0.03918 0.03957 0.04274 0.04423 0.04762 0.04921 0.05177 0.05434 0.05513 0.07115 0.07151 0.07309 0.07445 0.08436 0.09156 0.09736 0.10225 0.10568 0.12234 0.12791 0.13157 0.14235 0.15766 0.15951 0.15998 0.16000 0.16003 0.16031 0.16062 0.16266 0.16361 0.16502 0.16564 0.18515 0.21809 0.22055 0.22328 0.23716 0.24960 0.24987 0.25238 0.25590 0.25803 0.26607 0.28126 0.28843 0.29507 0.30798 0.30933 0.31419 0.32049 0.32291 0.32318 0.32421 0.32489 0.32642 0.32801 0.32839 0.33258 0.33432 0.33698 0.33929 0.33945 0.34025 0.34157 0.34254 0.34310 0.34496 0.36165 0.36741 0.38122 0.48704 0.58431 0.85333 1.01049</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.42733361D-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">0.00157356 0.00000219 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000187 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">2.64662 2.80389 2.36641 2.38222 2.94034 2.95332 2.89888 2.09489 2.90793 2.08983 2.09333 2.86542 2.08290 2.09088 2.89235 2.10063 2.09657 2.87255 2.57076 2.08491 2.09167 2.09177 2.88268 2.07234 2.07248 2.09380 2.08099 2.08833 2.08429 2.08418 2.07670 2.01535 1.90347 1.96612 1.89219 1.95191 1.86540 1.88100 1.97142 1.93316 1.90093 1.90346 1.90482 1.84563 1.94432 1.94060 1.88953 1.91740 1.88158 1.88835 1.98989 1.92172 1.94244 1.87103 1.90148 1.82907 2.05670 2.10511 2.12136 1.93822 1.95219 1.93796 1.88509 1.87921 1.86788 2.14319 1.94162 2.19827 2.13100 2.12111 2.03108 2.12145 2.12396 2.03764 1.90670 1.92704 1.94544 1.89195 1.86792 1.92303 1.92441 1.92133 1.83012 1.90453 1.94118 1.94153 -0.01402 3.11332 1.03739 -1.06481 3.12847 3.04579 -1.09636 0.92638 -1.05936 1.08168 3.10442 1.02071 -3.12143 -1.09869 -3.02226 1.11584 -0.95626 1.07460 -1.07049 3.14060 -0.98010 -3.12519 1.08590 -1.09584 2.05083 1.05544 -2.08107 3.10078 -0.03574 3.00681 0.90332 -1.11707 0.84929 -1.25420 3.00860 -1.15918 3.02052 1.00014 -2.03715 1.08965 0.12118 -3.03521 2.17527 -0.98112 -0.24017 2.90363 1.89144 -1.24795 -2.42144 0.72236 3.06721 0.95976 -1.12560 -0.07951 -2.18696 2.01087 0.02042 -3.13955 -3.11591 0.00731 1.77772 -0.30135 -2.44481 -1.36606 2.83805 0.69460</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">-0.00018 0.00005 -0.00002 -0.00008 -0.00005 0.00007 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">-0.00030 0.00020 -0.00005 0.00000 0.00006 0.00022 -0.00019 0.00005 -0.00008 0.00002 0.00001 -0.00005 0.00004 -0.00001 -0.00023 0.00004 0.00006 0.00003 0.00002 0.00000 -0.00011 0.00002 -0.00010 -0.00009 -0.00009 -0.00002 0.00000 -0.00003 -0.00007 -0.00005 -0.00004 0.00021 -0.00009 0.00017 -0.00014 -0.00009 -0.00007 0.00021 0.00007 0.00003 -0.00014 0.00007 0.00001 -0.00004 -0.00008 -0.00014 0.00007 0.00018 0.00022 -0.00025 0.00009 0.00010 -0.00011 0.00018 0.00005 -0.00034 -0.00006 0.00008 -0.00001 0.00002 0.00007 -0.00006 0.00008 -0.00020 0.00009 0.00001 0.00000 -0.00001 -0.00002 -0.00022 0.00025 -0.00005 -0.00005 0.00010 0.00009 -0.00016 0.00038 -0.00017 -0.00006 -0.00008 -0.00009 -0.00014 -0.00015 0.00010 0.00014 0.00013 -0.00014 -0.00013 0.00057 0.00059 0.00060 0.00021 0.00037 0.00025 0.00015 0.00030 0.00018 0.00042 0.00057 0.00045 -0.00016 -0.00023 0.00011 -0.00025 -0.00032 0.00002 -0.00040 -0.00048 -0.00014 -0.00009 0.00004 -0.00014 -0.00002 -0.00015 -0.00003 -0.00004 -0.00040 0.00002 -0.00017 -0.00053 -0.00011 -0.00016 -0.00052 -0.00010 0.00013 0.00014 0.00002 0.00003 -0.00005 -0.00004 0.00069 0.00078 0.00100 0.00109 0.00072 0.00081 -0.00236 -0.00252 -0.00264 -0.00248 -0.00265 -0.00276 -0.00016 0.00004 -0.00003 0.00017 -0.00140 -0.00115 -0.00120 -0.00149 -0.00124 -0.00129</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">-0.00018 0.00005 0.00002 -0.00004 -0.00015 0.00009 0.00015 -0.00008 0.00007 -0.00003 0.00000 0.00010 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00003 0.00004 0.00008 0.00010 0.00005 0.00007 0.00000 0.00005 0.00003 0.00000 -0.00024 0.00008 0.00022 -0.00003 -0.00003 -0.00015 -0.00012 -0.00011 0.00002 0.00016 -0.00002 0.00001 -0.00006 0.00002 0.00000 -0.00004 0.00008 -0.00013 0.00007 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00006 -0.00004 -0.00002 0.00005 0.00014 -0.00006 -0.00007 0.00004 -0.00011 0.00006 0.00009 -0.00015 0.00005 0.00007 -0.00012 0.00011 0.00011 -0.00022 -0.00007 0.00005 0.00015 -0.00022 0.00011 -0.00003 -0.00002 0.00009 -0.00007 0.00005 -0.00007 0.00002 -0.00018 -0.00025 0.00107 0.00097 0.00094 0.00067 0.00058 0.00061 0.00085 0.00076 0.00080 0.00082 0.00073 0.00076 0.00057 0.00045 0.00040 0.00024 0.00012 0.00007 0.00049 0.00038 0.00033 -0.00057 0.00019 -0.00032 0.00045 -0.00059 0.00018 0.00070 0.00071 0.00070 0.00076 0.00078 0.00077 0.00084 0.00085 0.00084 -0.00003 -0.00010 0.00004 -0.00003 0.00009 0.00002 0.00060 0.00023 0.00058 0.00021 0.00061 0.00023 -0.00076 -0.00080 -0.00072 -0.00153 -0.00157 -0.00149 -0.00028 -0.00036 0.00051 0.00043 -0.00228 -0.00200 -0.00209 -0.00191 -0.00163 -0.00172</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">-0.00048 0.00025 -0.00003 -0.00004 -0.00009 0.00031 -0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00005 0.00002 0.00001 -0.00024 0.00005 0.00007 0.00005 0.00000 0.00002 -0.00009 0.00005 -0.00006 0.00000 0.00001 0.00002 0.00007 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 0.00000 0.00040 -0.00017 -0.00012 -0.00022 0.00008 -0.00004 0.00004 0.00002 0.00005 0.00003 -0.00010 -0.00005 -0.00014 0.00002 0.00026 0.00010 -0.00018 0.00013 0.00007 -0.00013 0.00016 0.00005 -0.00031 0.00000 0.00003 -0.00004 0.00007 0.00020 -0.00012 0.00001 -0.00016 -0.00002 0.00007 0.00009 -0.00016 0.00003 -0.00016 0.00013 0.00006 0.00006 -0.00012 0.00002 -0.00011 0.00052 -0.00039 0.00005 -0.00011 -0.00011 -0.00006 -0.00022 0.00015 0.00008 0.00015 -0.00032 -0.00038 0.00164 0.00156 0.00154 0.00088 0.00095 0.00086 0.00100 0.00107 0.00098 0.00124 0.00130 0.00122 0.00041 0.00022 0.00051 -0.00001 -0.00020 0.00009 0.00009 -0.00010 0.00019 -0.00066 0.00023 -0.00046 0.00043 -0.00074 0.00015 0.00066 0.00031 0.00072 0.00060 0.00025 0.00065 0.00068 0.00033 0.00074 0.00010 0.00004 0.00007 0.00000 0.00005 -0.00002 0.00129 0.00101 0.00158 0.00130 0.00133 0.00104 -0.00312 -0.00332 -0.00336 -0.00402 -0.00422 -0.00425 -0.00043 -0.00032 0.00049 0.00060 -0.00368 -0.00315 -0.00329 -0.00340 -0.00287 -0.00301</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">2.64614 2.80414 2.36639 2.38218 2.94025 2.95363 2.89884 2.09486 2.90792 2.08982 2.09335 2.86547 2.08292 2.09089 2.89211 2.10068 2.09664 2.87260 2.57076 2.08493 2.09158 2.09182 2.88262 2.07234 2.07249 2.09382 2.08106 2.08830 2.08427 2.08416 2.07665 2.01532 1.90347 1.96652 1.89202 1.95179 1.86518 1.88109 1.97138 1.93321 1.90095 1.90351 1.90485 1.84553 1.94427 1.94046 1.88955 1.91765 1.88168 1.88817 1.99002 1.92179 1.94231 1.87118 1.90153 1.82877 2.05670 2.10514 2.12133 1.93829 1.95240 1.93784 1.88511 1.87904 1.86786 2.14326 1.94172 2.19811 2.13103 2.12096 2.03120 2.12151 2.12402 2.03752 1.90673 1.92693 1.94597 1.89156 1.86797 1.92292 1.92430 1.92128 1.82990 1.90467 1.94126 1.94168 -0.01434 3.11294 1.03903 -1.06325 3.13001 3.04667 -1.09541 0.92724 -1.05836 1.08275 3.10540 1.02195 -3.12013 -1.09748 -3.02185 1.11606 -0.95575 1.07459 -1.07069 3.14069 -0.98001 -3.12529 1.08608 -1.09650 2.05106 1.05498 -2.08064 3.10004 -0.03559 3.00747 0.90363 -1.11635 0.84988 -1.25395 3.00926 -1.15850 3.02085 1.00087 -2.03705 1.08969 0.12124 -3.03521 2.17532 -0.98113 -0.23888 2.90463 1.89302 -1.24665 -2.42011 0.72340 3.06409 0.95643 -1.12896 -0.08353 -2.19118 2.00661 0.01999 -3.13987 -3.11542 0.00791 1.77404 -0.30450 -2.44810 -1.36946 2.83519 0.69159</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">0.000179 0.000022 0.005975 0.001574</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.283464e-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">10 14 10 11 5 6 8 15 7 16 17 10 18 19 11 20 21 9 12 22 23 24 13 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4005 1.4838 1.2523 1.2606 1.556 1.5628 1.534 1.1086 1.5388 1.1059 1.1077 1.5163 1.1022 1.1064 1.5306 1.1116 1.1095 1.5201 1.3604 1.1033 1.1069 1.1069 1.5254 1.0966 1.0967 1.108 1.1012 1.1051 1.103 1.1029 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 5 5 5 6 6 8 4 4 4 7 7 16 4 4 4 10 10 18 5 5 5 11 11 20 4 4 9 8 8 8 22 22 23 1 1 2 3 3 7 8 8 25 11 11 11 27 27 28 1 1 1 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">14 6 8 15 8 15 15 7 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 9 12 12 22 23 24 23 24 24 2 6 6 7 13 13 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">115.4713 109.0608 112.6503 108.4144 111.8364 106.8794 107.7735 112.9541 110.7621 108.9153 109.0602 109.1384 105.747 111.4016 111.1885 108.2623 109.8587 107.8068 108.1947 114.0125 110.1064 111.2934 107.2019 108.947 104.7981 117.8402 120.614 121.5451 111.0519 111.8524 111.037 108.008 107.6706 107.0214 122.7957 111.2469 125.9518 122.0971 121.5307 116.3721 121.55 121.694 116.7481 109.2461 110.4113 111.4657 108.4007 107.0239 110.1817 110.2604 110.0843 104.8582 109.1214 111.2215 111.2413</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">14 14 10 10 10 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 6 6 15 15 4 4 4 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 4 4 4 12 12 12 4 4 9 9 3 3 3 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">10 10 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">2 6 30 31 32 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 9 12 9 12 9 12 11 20 21 11 20 21 11 20 21 1 2 1 2 1 2 3 13 3 13 3 13 22 23 24 22 23 24 25 26 25 26 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-0.8033 178.3803 59.4382 -61.0093 179.2481 174.5107 -62.8168 53.0778 -60.6969 61.9756 177.8702 58.4825 -178.845 -62.9504 -173.1626 63.9328 -54.7896 61.5702 -61.3344 179.9432 -56.1557 -179.0603 62.2173 -62.7868 117.504 60.4725 -119.2367 177.6616 -2.0475 172.2772 51.7564 -64.0032 48.6606 -71.8602 172.3802 -66.416 173.0631 57.3036 -116.7201 62.4322 6.9428 -173.9049 124.6339 -56.2138 -13.7605 166.3656 108.3717 -71.5022 -138.738 41.3881 175.7381 54.9901 -64.4922 -4.5557 -125.3037 115.2141 1.1699 -179.8831 -178.5283 0.4187 101.8557 -17.2661 -140.0772 -78.2696 162.6086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.316004"
                                 y3="0.567643"
                                 z3="0.639316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.961573"
                                 y3="0.651852"
                                 z3="-1.594938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.892136"
                                 y3="1.048746"
                                 z3="0.950452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.102535"
                                 y3="0.182034"
                                 z3="-0.372807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.286008"
                                 y3="0.693733"
                                 z3="0.059398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.172152"
                                 y3="1.236056"
                                 z3="-0.017058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.413891"
                                 y3="-0.195931"
                                 z3="-0.469854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.403917"
                                 y3="-1.167054"
                                 z3="0.263037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.736795"
                                 y3="-1.173793"
                                 z3="1.719916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.532562"
                                 y3="0.792272"
                                 z3="-0.47604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.763271"
                                 y3="0.226024"
                                 z3="0.072578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.367827"
                                 y3="-2.286338"
                                 z3="-0.465277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.947262"
                                 y3="-0.456169"
                                 z3="-0.555581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.675103"
                                 y3="0.111674"
                                 z3="0.40848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.106925"
                                 y3="0.065205"
                                 z3="-1.489727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.352443"
                                 y3="0.75619"
                                 z3="1.16633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.437643"
                                 y3="1.732261"
                                 z3="-0.297394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.174433"
                                 y3="1.442194"
                                 z3="1.075702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.931823"
                                 y3="2.203702"
                                 z3="-0.508748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.225754"
                                 y3="-1.256309"
                                 z3="-0.18888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.425571"
                                 y3="-0.191014"
                                 z3="-1.577667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.719125"
                                 y3="-2.182737"
                                 z3="2.151151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.040624"
                                 y3="-0.559311"
                                 z3="2.305648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.751935"
                                 y3="-0.771743"
                                 z3="1.884966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.153789"
                                 y3="-2.31242"
                                 z3="-1.52187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.567763"
                                 y3="-3.265935"
                                 z3="-0.059861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.115319"
                                 y3="-0.101336"
                                 z3="-1.580979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.868592"
                                 y3="-0.244905"
                                 z3="0.008928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.831817"
                                 y3="-1.545206"
                                 z3="-0.600851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.145754"
                                 y3="0.701529"
                                 z3="-0.385571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.645223"
                                 y3="-0.947894"
                                 z3="0.136826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.156147"
                                 y3="0.273281"
                                 z3="1.378178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h10H,1,5-7H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,14,7,5,6,8,11,4,10,3,2,1/CRV:1.3,8.3,9.3,11.3,12.1,13.1/rA:32OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s8;s1s2s6;s3s7;s8;s11;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.1598 3.8200 0.2409 12.3600 -32.7932 -12.8293 -10.0021 -4.2664 -5.2670 10.7387</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3875.2072 -610.8262 -476.0496 65.7819 198.8422 -47.5185 5.4771 17.9201 23.7184 -858.8613 -856.6455 -186.0614 -31.5725 1.4407 -22.1273</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-2.280114"
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                                 id="a28"
                                 x3="-5.918736"
                                 y3="-0.289669"
                                 z3="0.052572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.839202"
                                 y3="-1.499998"
                                 z3="-0.749493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.300791"
                                 y3="0.884429"
                                 z3="-0.423552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.769198"
                                 y3="-0.825024"
                                 z3="-0.265311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.357946"
                                 y3="0.07251"
                                 z3="1.201012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h10H,1,5-7H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,14,7,5,6,8,11,4,10,3,2,1/CRV:1.3,8.3,9.3,11.3,12.1,13.1/rA:32OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s8;s1s2s6;s3s7;s8;s11;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.330132 0.000000 7.434697 7.373054 0.000000 3.501233 3.121231 4.384443 0.000000 4.781156 4.522120 2.861794 1.555962 0.000000 2.408290 2.469196 5.248197 1.562830 2.540020 0.000000 6.037153 5.548286 2.445860 2.580020 1.538812 3.932772 0.000000 3.560510 3.673437 4.964205 1.534022 2.571506 2.564983 3.097353 0.000000 3.742760 4.664469 5.054702 2.615698 3.191668 3.157704 3.812093 1.520089 0.000000 1.400532 1.252251 6.695884 2.543833 3.894295 1.516313 5.111356 3.053702 3.743768 0.000000 7.299206 6.957025 1.260615 3.954979 2.574382 5.113997 1.530565 4.456829 4.841214 6.438435 0.000000 4.208383 3.917171 5.865676 2.515819 3.601636 3.608294 3.702370 1.360385 2.514966 3.677372 5.126268 0.000000 8.620323 8.071813 2.434633 5.174896 3.951098 6.465530 2.596894 5.544947 6.029866 7.694796 1.525449 5.931589 0.000000 1.483753 2.732062 8.855214 4.739772 6.138012 3.778184 7.296404 4.622678 4.862062 2.439339 8.636712 4.926905 9.890596 0.000000 3.924532 2.821719 4.902169 1.108567 2.177080 2.162741 2.799511 2.149501 3.524911 2.719220 4.264574 2.568084 5.272537 4.954504 0.000000 4.859087 5.103017 2.594169 2.205441 1.105892 2.810551 2.168501 2.853616 2.904797 4.247477 2.735183 4.071802 4.235294 6.293485 3.103553 0.000000 5.103759 4.617717 2.991232 2.183026 1.107745 2.702416 2.170888 3.513769 4.181436 4.090776 2.872955 4.498835 4.199455 6.461530 2.516599 1.764944 0.000000 2.417384 3.329832 5.193474 2.214170 2.826373 1.102224 4.286690 2.844273 2.863619 2.156292 5.279656 4.071478 6.727957 3.900054 3.094210 2.647591 3.084421 0.000000 3.155420 2.767148 5.226515 2.179541 2.707419 1.106445 4.128387 3.503586 4.162783 2.132967 5.167581 4.490525 6.505933 4.430491 2.483855 3.082247 2.398216 1.789056 0.000000 6.044255 5.722324 3.062594 2.771357 2.186244 4.247694 1.111607 2.688774 3.305655 5.263349 2.141176 3.086876 2.917276 7.223458 3.058590 2.590507 3.093685 4.530857 4.695291 0.000000 6.366804 5.461606 3.237777 2.884085 2.199725 4.267400 1.109457 3.533109 4.557444 5.274258 2.162463 3.837908 2.722819 7.518492 2.654819 3.099384 2.511471 4.853520 4.339157 1.759704 0.000000 4.374210 5.354157 5.779535 3.552108 4.152872 4.170758 4.506971 2.175496 1.103287 4.532060 5.488677 2.632749 6.516199 5.265060 4.321416 3.887266 5.193455 3.902126 5.210454 3.775829 5.211014 0.000000 4.520568 5.406281 4.185211 2.882859 2.876234 3.502512 3.410689 2.188233 1.106867 4.431190 4.144634 3.281132 5.385314 5.769844 3.884992 2.289313 3.870306 3.067577 4.340926 2.974395 4.345713 1.788143 0.000000 2.982786 4.396609 5.658191 2.938959 3.657923 2.893364 4.595643 2.178061 1.106915 3.316189 5.605535 3.216277 6.905809 4.131348 3.896041 3.270854 4.479335 2.340575 3.926854 4.263814 5.329101 1.784351 1.779810 0.000000 4.584852 3.698351 6.194180 2.742741 3.858265 3.865707 3.834046 2.148127 3.524489 3.801157 5.321343 1.096634 5.984427 5.181364 2.322616 4.567574 4.585023 4.567926 4.570922 3.378978 3.647975 3.728371 4.219804 4.155484 0.000000 4.744370 4.737180 6.541863 3.530430 4.521396 4.523639 4.499718 2.149674 2.755774 4.474954 5.810520 1.096707 6.515172 5.288612 3.664462 4.841724 5.489427 4.835880 5.479819 3.693484 4.701512 2.407892 3.574842 3.477925 1.867607 0.000000 8.945116 8.135025 3.035247 5.458839 4.278352 6.703962 2.999851 6.037133 6.717362 7.892745 2.160763 6.364636 1.107990 10.184867 5.366862 4.752077 4.290796 7.098210 6.594081 3.539184 2.750177 7.276660 6.160052 7.547998 6.239568 7.047021 0.000000 9.434874 9.038426 2.588479 6.064937 4.742035 7.281745 3.514481 6.387412 6.680059 8.579946 2.170571 6.844433 1.101213 10.749970 6.268105 4.823652 4.961460 7.425335 7.311377 3.775206 3.788827 7.127418 5.909961 7.537786 6.986263 7.359994 1.791817 0.000000 8.666905 8.084306 3.257398 5.242920 4.262912 6.673418 2.753490 5.355410 5.891957 7.768935 2.186785 5.511722 1.105097 9.850143 5.271042 4.615874 4.711818 6.984328 6.856289 2.682268 2.767896 6.218680 5.359222 6.868687 5.541238 5.969348 1.779281 1.809309 0.000000 2.133415 2.700695 9.363367 5.234971 6.604639 4.134907 7.813034 5.376994 5.765820 2.725794 9.152078 5.677926 10.404221 1.102960 5.308993 6.842915 6.761729 4.380219 4.542072 7.863065 7.939079 6.260569 6.618415 5.050274 5.770067 6.146857 10.598266 11.290836 10.421669 0.000000 2.131156 2.729420 9.019767 4.756153 6.257879 4.121439 7.235701 4.425737 4.828539 2.734478 8.656667 4.423788 9.801779 1.102901 4.827263 6.522833 6.683752 4.404455 4.862884 7.047793 7.370711 5.074923 5.841371 4.290188 4.593653 4.673642 10.093032 10.706053 9.644240 1.797181 0.000000 2.060447 3.797912 9.368136 5.463226 6.779316 4.467691 7.966377 5.193132 5.126320 3.319581 9.241161 5.560863 10.539226 1.098943 5.827100 6.776961 7.157917 4.338303 5.168295 7.832702 8.299890 5.419467 6.009984 4.260077 5.967135 5.777466 10.915120 11.340795 10.500432 1.817055 1.817221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4296015 0.2712331 0.2624200</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= 170 170 170 171 171 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7260 NPrTT= 36394 LenC2= 6603 LenP2D= 21807.</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= 176 RedAO= T EigKep= 1.74D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 170 170 170 170 170 MxSgAt= 32 MxSgA2= 32.</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">-654.388857048404</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.392385841475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003528793071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.643170797366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250784955891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.583348807114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059821990252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.743782557492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160433750378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.763398155933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019615598441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764490953277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001092797344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764717559057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226605780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764722306985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004747928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764720717946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001589039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764720815181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764720935284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764721013505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764721021791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764721022728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764721022813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764721022811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.764721022811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-654.764721023</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">6.523567236092e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.352178134618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.133210664163e+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=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   402653184 MDV=   281225855</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225855 LenY=   281194438</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.97790283e-01 -7.07361223e-01 -6.13398113e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002982696 0.002293948 0.018807042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016079161 -0.007366874 -0.066931480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006725749 0.052120754 0.055344116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002376656 0.003094512 -0.011580653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001388792 0.003064368 0.002831581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006738204 0.012621186 0.002844498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008330574 -0.000647131 0.000561829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000591812 0.013533395 0.001189268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005371367 -0.002077634 0.011582645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017507331 0.012928204 0.053401261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004422295 -0.046581120 -0.048807674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000106147 -0.018469489 -0.009949851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018112471 -0.003959379 0.000176453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004833052 -0.000012052 0.004421939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218955 -0.000264800 0.008357399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058850 -0.000576334 -0.002759348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000650688 -0.000739246 -0.000883861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002426080 -0.003370321 -0.005810522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000707794 -0.004105364 -0.001659831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001537892 0.001822155 -0.000114634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002011957 -0.000082480 -0.000779253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000733150 -0.004820221 -0.000261871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002906742 0.003705120 0.003031903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000364326 0.002155801 0.001129223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002428053 0.005595853 -0.013370632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002467928 -0.010114260 0.009815043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001917880 0.001553887 -0.006114364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000213963 0.001888584 0.002144377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003786168 -0.005796528 -0.001769503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004094404 0.000680087 -0.003567965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004679455 -0.005717866 -0.002201260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006622513 -0.002356751 0.000924124</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066931480</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014929817</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">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">-654.778948131513</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779012921416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064789903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779012033934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000887482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779010808071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001225864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779011099686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779011015522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779011151837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779011164169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779011164941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779011165022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779011165037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779011165048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-654.779011165</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.515365819794e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.320689384289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.118019600509e+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=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   402653184 MDV=   281225855</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225855 LenY=   281194438</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=  15576 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">
                  <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="176">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.807402 -18.758317 -18.756072 -10.026492 -9.992688 -9.949120 -9.917481 -9.915110 -9.913618 -9.908389 -9.902208 -9.900287 -9.890249 -9.887438 -1.005474 -0.951250 -0.927820 -0.762875 -0.712456 -0.698907 -0.675436 -0.649303 -0.620126 -0.601651 -0.546681 -0.507712 -0.474202 -0.470027 -0.446983 -0.433937 -0.427005 -0.417317 -0.414236 -0.402129 -0.397180 -0.386247 -0.383584 -0.370529 -0.366238 -0.357173 -0.352940 -0.339619 -0.330481 -0.324232 -0.319072 -0.312767 -0.301366 -0.298246 -0.292914 -0.283698 -0.256583 -0.225798 -0.219748 -0.200738 -0.063529 -0.045346 -0.023017 0.042418 0.075611 0.077141 0.093201 0.104120 0.108300 0.114153 0.118375 0.126335 0.128838 0.135854 0.139374 0.149258 0.153908 0.156071 0.156950 0.166447 0.170049 0.174306 0.181949 0.186576 0.198660 0.200756 0.213453 0.214445 0.222404 0.226005 0.239264 0.241330 0.251228 0.252448 0.256957 0.271151 0.273262 0.276644 0.280982 0.305848 0.319115 0.326159 0.336000 0.340603 0.349918 0.356746 0.369589 0.387215 0.399166 0.415516 0.426490 0.436428 0.446341 0.449264 0.466586 0.469892 0.479916 0.496565 0.502821 0.520170 0.527838 0.546908 0.562152 0.587281 0.623828 0.647108 0.663798 0.676987 0.698283 0.727589 0.745041 0.768645 0.792702 0.819152 0.846936 0.851531 0.857077 0.877546 0.887479 0.902313 0.921995 0.963383 0.967186 0.990077 1.003296 1.021810 1.039465 1.046219 1.057054 1.061239 1.073169 1.089928 1.100364 1.112707 1.116619 1.161449 1.176697 1.188870 1.215734 1.230414 1.257423 1.268605 1.351296 1.385420 1.516206 1.628984 1.680589 1.721011 22.366205 22.444096 22.464383 22.505681 22.578467 22.612141 22.621892 22.642003 22.671894 22.691484 22.710102 41.503830 41.522726 41.548473</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">29.116109 29.117036 29.117299 15.956839 15.957660 15.958484 15.958159 15.957040 15.955247 15.955540 15.954780 15.957329 15.955871 15.955721 2.491471 2.638535 2.825544 1.385319 1.510648 1.539133 1.466299 1.548091 1.400632 1.522630 1.398427 1.780351 1.575119 1.315789 1.349719 1.114240 1.187121 1.414498 1.223011 1.601277 1.231000 1.230305 1.200490 1.542289 1.265879 1.097346 1.260874 1.549283 1.478744 1.253985 1.315571 1.731023 1.670314 1.982430 1.335890 1.268672 2.306523 2.404460 1.173484 2.308762 2.012414 2.288786 1.367021 1.908427 1.046858 1.159283 1.215019 1.149049 1.167965 1.157696 1.148733 1.103207 1.302425 1.136735 1.163714 1.081031 1.085416 1.447207 1.353847 1.109178 1.154849 1.106125 1.351095 1.325511 1.581505 1.507890 1.536444 1.422991 1.416529 1.390859 1.458777 1.230005 1.375896 1.118912 1.292422 1.402354 1.705678 1.500659 1.525182 1.595723 1.970474 1.806083 1.767992 1.645409 1.736774 1.941015 2.047142 2.058763 1.817394 1.667342 1.869738 2.049236 2.100997 2.140401 2.064757 1.938291 2.121984 2.622285 2.941182 2.083858 2.617364 2.198589 2.642503 2.306567 2.213029 2.367405 2.266913 2.044053 2.346276 2.658993 2.362144 2.469175 2.610541 2.661402 2.742497 2.819637 2.882413 2.755232 2.853405 2.936412 2.917071 3.000707 3.025478 3.026671 2.886509 2.658864 2.550397 2.633553 2.738982 2.718931 2.649275 2.729018 2.663234 2.664858 2.705750 2.716929 2.651738 2.657873 2.753907 2.754196 2.582690 2.580214 2.804799 2.897789 3.060495 5.048212 5.083631 5.355229 57.412212 57.408439 57.402155 57.390818 57.411042 57.385107 57.398448 57.393004 57.388933 57.377359 57.399806 105.848679 105.846415 105.841780</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.515365819794D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2845.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 04:41:18 2018</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.267802 -0.202783 -0.178345 -0.186364 -0.431605 -0.567344 -0.515228 0.573830 -0.867387 0.229097 0.225761 -0.787242 -0.803217 -0.509229 0.231956 0.223576 0.221651 0.246204 0.234182 0.266061 0.228843 0.228822 0.228555 0.270478 0.233024 0.227477 0.241469 0.253702 0.238264 0.244787 0.237952 0.230856</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="49">-9.94912 -9.91748 -9.91511 -9.91362 -9.90839 -9.90221 -9.90029 -9.89025 -9.88744 -1.00547 -0.95125 -0.92782 -0.76287 -0.71246 -0.69891 -0.67544 -0.64930 -0.62013 -0.60165 -0.54668 -0.50771 -0.47420 -0.47003 -0.44698 -0.43394 -0.42700 -0.41732 -0.41424 -0.40213 -0.39718 -0.38625 -0.38358 -0.37053 -0.36624 -0.35717 -0.35294 -0.33962 -0.33048 -0.32423 -0.31907 -0.31277 -0.30137 -0.29825 -0.29291 -0.28370 -0.25658 -0.22580 -0.21975 -0.20074</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.06353 -0.04535 -0.02302 0.04242 0.07561 0.07714 0.09320 0.10412 0.10830 0.11415 0.11837 0.12633 0.12884 0.13585 0.13937 0.14926 0.15391 0.15607 0.15695 0.16645 0.17005 0.17431 0.18195 0.18658 0.19866 0.20076 0.21345 0.21444 0.22240 0.22600 0.23926 0.24133 0.25123 0.25245 0.25696 0.27115 0.27326 0.27664 0.28098 0.30585 0.31911 0.32616 0.33600 0.34060 0.34992 0.35675 0.36959 0.38722 0.39917 0.41552 0.42649 0.43643 0.44634 0.44926 0.46659 0.46989 0.47992 0.49657 0.50282 0.52017 0.52784 0.54691 0.56215 0.58728 0.62383 0.64711 0.66380 0.67699 0.69828 0.72759 0.74504 0.76865 0.79270 0.81915 0.84694 0.85153 0.85708 0.87755 0.88748 0.90231 0.92200 0.96338 0.96719 0.99008 1.00330 1.02181 1.03946 1.04622 1.05705 1.06124 1.07317 1.08993 1.10036 1.11271 1.11662 1.16145 1.17670 1.18887 1.21573 1.23041 1.25742 1.26861 1.35130 1.38542 1.51621 1.62898 1.68059 1.72101 22.36621 22.44410 22.46438 22.50568 22.57847 22.61214 22.62189 22.64200 22.67189 22.69148 22.71010 41.50383 41.52273 41.54847</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="176">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-18.80740 -18.75832 -18.75607 -10.02649 -9.99269 -9.94912 -9.91748 -9.91511 -9.91362 -9.90839 -9.90221 -9.90029 -9.89025 -9.88744 -1.00547 -0.95125 -0.92782 -0.76287 -0.71246 -0.69891 -0.67544 -0.64930 -0.62013 -0.60165 -0.54668 -0.50771 -0.47420 -0.47003 -0.44698 -0.43394 -0.42700 -0.41732 -0.41424 -0.40213 -0.39718 -0.38625 -0.38358 -0.37053 -0.36624 -0.35717 -0.35294 -0.33962 -0.33048 -0.32423 -0.31907 -0.31277 -0.30137 -0.29825 -0.29291 -0.28370 -0.25658 -0.22580 -0.21975 -0.20074 -0.06353 -0.04535 -0.02302 0.04242 0.07561 0.07714 0.09320 0.10412 0.10830 0.11415 0.11837 0.12633 0.12884 0.13585 0.13937 0.14926 0.15391 0.15607 0.15695 0.16645 0.17005 0.17431 0.18195 0.18658 0.19866 0.20076 0.21345 0.21444 0.22240 0.22600 0.23926 0.24133 0.25123 0.25245 0.25696 0.27115 0.27326 0.27664 0.28098 0.30585 0.31911 0.32616 0.33600 0.34060 0.34992 0.35675 0.36959 0.38722 0.39917 0.41552 0.42649 0.43643 0.44634 0.44926 0.46659 0.46989 0.47992 0.49657 0.50282 0.52017 0.52784 0.54691 0.56215 0.58728 0.62383 0.64711 0.66380 0.67699 0.69828 0.72759 0.74504 0.76865 0.79270 0.81915 0.84694 0.85153 0.85708 0.87755 0.88748 0.90231 0.92200 0.96338 0.96719 0.99008 1.00330 1.02181 1.03946 1.04622 1.05705 1.06124 1.07317 1.08993 1.10036 1.11271 1.11662 1.16145 1.17670 1.18887 1.21573 1.23041 1.25742 1.26861 1.35130 1.38542 1.51621 1.62898 1.68059 1.72101 22.36621 22.44410 22.46438 22.50568 22.57847 22.61214 22.62189 22.64200 22.67189 22.69148 22.71010 41.50383 41.52273 41.54847</array>
                        <matrix cols="176"
                                dataType="xsd:double"
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                                rows="176">1.13244 0.85924 0.95564 0.88784 1.00533 1.23012 1.17104 0.19903 0.45052 0.37753 1.13253 0.85915 0.97689 0.85253 1.26795 1.03751 1.07090 0.42450 0.38011 0.23893 1.13255 0.85915 0.97777 0.86735 1.35032 1.00582 1.00782 0.44734 0.28987 0.27833 1.17434 0.81403 0.72192 0.63940 0.84590 0.85335 0.91613 0.04442 0.03899 0.13051 1.17428 0.81420 0.72138 0.65040 0.84273 0.88876 0.93063 0.05604 0.14841 0.20167 1.17424 0.81412 0.72445 0.68483 0.84707 0.89764 0.94186 0.08496 0.17208 0.21109 1.17426 0.81413 0.72451 0.64930 0.86380 0.90940 0.91025 0.06362 0.19267 0.20374 1.17450 0.81402 0.76045 0.36046 0.74356 0.90494 0.88952 0.17685 -0.12155 -0.23954 1.17419 0.81430 0.72093 0.74903 0.92487 0.93335 0.87388 0.23482 0.26041 0.15794 1.17469 0.81384 0.80746 0.26601 0.87187 0.72641 0.82052 0.05215 0.16059 0.05538 1.17472 0.81391 0.79591 0.35016 0.93048 0.74075 0.75091 0.04727 0.07710 0.08916 1.17443 0.81421 0.74928 0.63250 0.76889 0.92161 0.92979 0.29811 0.18765 0.27545 1.17421 0.81428 0.72747 0.71575 0.89816 0.91405 0.92279 0.18237 0.20191 0.22536 1.17437 0.81433 0.75160 0.67087 0.71079 0.94968 0.96926 0.08254 0.18958 0.19116 0.51427 0.24712 0.51089 0.26125 0.51277 0.27184 0.51029 0.24911 0.50734 0.25770 0.50347 0.23524 0.50809 0.26309 0.51034 0.26415 0.50920 0.25831 0.50714 0.24484 0.51320 0.25823 0.51365 0.26490 0.50201 0.25799 0.50548 0.23888 0.50658 0.25942 0.50969 0.24876 0.50970 0.24634 0.51330 0.25520</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.268735 -0.241004 -0.216321 -0.178982 -0.428495 -0.552333 -0.505684 0.536779 -0.843713 0.251098 0.229626 -0.751907 -0.776348 -0.504173 0.238607 0.227861 0.215389 0.240603 0.234956 0.261284 0.228820 0.225503 0.232486 0.248015 0.228562 0.221448 0.240002 0.255647 0.233999 0.241553 0.243956 0.231502</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">2.11372796e-01 -7.63898290e-01 -1.09318130e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5373 -1.9416 -0.2779</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0337</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.2216 -85.0144 -90.6498</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3142 15.3571 -2.7077</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7403 -0.0524 -5.6879 6.3142 15.3571 -2.7077</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">72.7803 3.3364 -0.7984 14.4784 -35.8196 -21.1827 -10.6672 -5.5299 -6.0410 12.0878</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3915.8765 -631.5168 -502.1901 84.0535 228.0955 -41.5505 7.9452 55.5502 30.4772 -894.7416 -892.8434 -191.8201 -37.3818 11.8126 -21.7008</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">-654.7790112</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.965E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.345E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.2677857,-0.0389777,-4.2288079,4.6944544,11.4176347,-2.0131134</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2113728 -0.7638983 -0.1093181</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="3.4567892"
                        y3="0.60625999"
                        z3="0.61266075">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000159569 0.000038224 -0.000098523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029538 -0.000001549 0.000005945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010668 -0.000037325 -0.000070350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000156909 -0.000032670 0.000011040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000078901 0.000013626 -0.000035356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000052900 0.000016609 0.000000468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000062043 0.000005758 0.000020724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006742 -0.000035488 -0.000003193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000020991 0.000000898 -0.000034030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000190266 -0.000039122 0.000118916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001236 0.000066535 0.000070592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000029499 0.000069614 0.000034385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000096123 -0.000002658 -0.000007260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000061298 -0.000032243 -0.000034881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004748 0.000015820 0.000014654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005576 0.000005483 -0.000010139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015352 0.000012265 0.000008094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017838 0.000012881 -0.000006791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003861 0.000008312 0.000002279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002425 -0.000010138 -0.000002652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000021519 -0.000006311 -0.000004184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010834 -0.000001304 0.000015726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000015881 0.000007993 0.000018780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008356 -0.000008760 0.000011842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007760 -0.000033082 -0.000015831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000713 -0.000035533 -0.000014158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000029374 0.000017453 0.000002789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000028562 0.000002589 0.000006466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000027611 -0.000001353 -0.000003827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001464 -0.000000370 -0.000001835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007485 -0.000015570 0.000003517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000016881 -0.000000582 -0.000003210</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.91118093"
                        y3="0.61467153"
                        z3="-1.65267708"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.95136206"
                        y3="1.10106009"
                        z3="0.99890012"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.11682721"
                        y3="0.16042022"
                        z3="-0.3383997"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.2866561"
                        y3="0.72521588"
                        z3="0.02527236"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2041852"
                        y3="1.22262143"
                        z3="0.02466911"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.43735568"
                        y3="-0.19472518"
                        z3="-0.41918238"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.39848453"
                        y3="-1.19400687"
                        z3="0.32448733"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.44560639"
                        y3="-1.24504296"
                        z3="1.84298876"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.57662982"
                        y3="0.79737151"
                        z3="-0.45985343"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.81433072"
                        y3="0.24102963"
                        z3="0.08746117"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.60399934"
                        y3="-2.30601448"
                        z3="-0.43172093"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.01970333"
                        y3="-0.42481346"
                        z3="-0.56883485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.82046192"
                        y3="0.1510052"
                        z3="0.24569725"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.16225584"
                        y3="0.01567948"
                        z3="-1.43653746"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.36721197"
                        y3="0.904265"
                        z3="1.1135967"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.40941363"
                        y3="1.71707556"
                        z3="-0.45247642"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.23174838"
                        y3="1.40937124"
                        z3="1.1106075"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.94521369"
                        y3="2.17123917"
                        z3="-0.48255832"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.26373471"
                        y3="-1.22905875"
                        z3="-0.0508355"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.47349231"
                        y3="-0.28969078"
                        z3="-1.5239772"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.57921787"
                        y3="-2.28011436"
                        z3="2.20078409"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.47984909"
                        y3="-0.84259963"
                        z3="2.29765896"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2875902"
                        y3="-0.64275216"
                        z3="2.23486882"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.59358581"
                        y3="-2.26471945"
                        z3="-1.52752788"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.80484177"
                        y3="-3.28335642"
                        z3="0.0235057"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.20320365"
                        y3="0.04366181"
                        z3="-1.55600277"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.91873581"
                        y3="-0.2896688"
                        z3="0.05257244"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.83920162"
                        y3="-1.49999785"
                        z3="-0.74949262"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.30079094"
                        y3="0.88442872"
                        z3="-0.42355249"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.76919781"
                        y3="-0.82502423"
                        z3="-0.26531076"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.35794583"
                        y3="0.07250993"
                        z3="1.20101174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h10H,1,5-7H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,14,7,5,6,8,11,4,10,3,2,1/CRV:1.3,8.3,9.3,11.3,12.1,13.1/rA:32OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s8;s1s2s6;s3s7;s8;s11;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262811</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H18O3)]</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="3.45679"
                        y3="0.60626"
                        z3="0.61266"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.91118"
                        y3="0.61467"
                        z3="-1.65268"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.95136"
                        y3="1.10106"
                        z3="0.9989"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.11683"
                        y3="0.16042"
                        z3="-0.3384"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.28666"
                        y3="0.72522"
                        z3="0.02527"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.20419"
                        y3="1.22262"
                        z3="0.02467"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.43736"
                        y3="-0.19473"
                        z3="-0.41918"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.39849"
                        y3="-1.19401"
                        z3="0.32449"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.44561"
                        y3="-1.24504"
                        z3="1.84299"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.57663"
                        y3="0.79737"
                        z3="-0.45985"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.81433"
                        y3="0.24103"
                        z3="0.08746"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6040"
                        y3="-2.30601"
                        z3="-0.43172"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.0197"
                        y3="-0.42481"
                        z3="-0.56884"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.82046"
                        y3="0.15101"
                        z3="0.2457"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.16226"
                        y3="0.01568"
                        z3="-1.43654"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.36721"
                        y3="0.90427"
                        z3="1.1136"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.40941"
                        y3="1.71708"
                        z3="-0.45248"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.23175"
                        y3="1.40937"
                        z3="1.11061"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.94521"
                        y3="2.17124"
                        z3="-0.48256"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.26374"
                        y3="-1.22906"
                        z3="-0.05084"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.47349"
                        y3="-0.28969"
                        z3="-1.52398"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.57922"
                        y3="-2.28011"
                        z3="2.20078"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.47985"
                        y3="-0.8426"
                        z3="2.29766"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.28759"
                        y3="-0.64275"
                        z3="2.23487"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.59359"
                        y3="-2.26472"
                        z3="-1.52753"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.80484"
                        y3="-3.28336"
                        z3="0.02351"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.2032"
                        y3="0.04366"
                        z3="-1.5560"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.91874"
                        y3="-0.28967"
                        z3="0.05257"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.8392"
                        y3="-1.5000"
                        z3="-0.74949"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.30079"
                        y3="0.88443"
                        z3="-0.42355"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.7692"
                        y3="-0.82502"
                        z3="-0.26531"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.35795"
                        y3="0.07251"
                        z3="1.20101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <formula concise="C11H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h10H,1,5-7H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,14,7,5,6,8,11,4,10,3,2,1/CRV:1.3,8.3,9.3,11.3,12.1,13.1/rA:32OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s8;s1s2s6;s3s7;s8;s11;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/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-13500.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=000262811-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">000262811</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000316 0.000069 0.101339 0.028666</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">-6.875320e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">896.3542086394</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="3.456789"
                                 y3="0.60626"
                                 z3="0.612661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.911181"
                                 y3="0.614672"
                                 z3="-1.652677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.951362"
                                 y3="1.10106"
                                 z3="0.9989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.116827"
                                 y3="0.16042"
                                 z3="-0.3384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.286656"
                                 y3="0.725216"
                                 z3="0.025272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.204185"
                                 y3="1.222621"
                                 z3="0.024669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.437356"
                                 y3="-0.194725"
                                 z3="-0.419182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.398485"
                                 y3="-1.194007"
                                 z3="0.324487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.445606"
                                 y3="-1.245043"
                                 z3="1.842989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.57663"
                                 y3="0.797372"
                                 z3="-0.459853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.814331"
                                 y3="0.24103"
                                 z3="0.087461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.603999"
                                 y3="-2.306014"
                                 z3="-0.431721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.019703"
                                 y3="-0.424813"
                                 z3="-0.568835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.820462"
                                 y3="0.151005"
                                 z3="0.245697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.162256"
                                 y3="0.015679"
                                 z3="-1.436537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.367212"
                                 y3="0.904265"
                                 z3="1.113597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.409414"
                                 y3="1.717076"
                                 z3="-0.452476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.231748"
                                 y3="1.409371"
                                 z3="1.110607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.945214"
                                 y3="2.171239"
                                 z3="-0.482558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.263735"
                                 y3="-1.229059"
                                 z3="-0.050836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.473492"
                                 y3="-0.289691"
                                 z3="-1.523977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.579218"
                                 y3="-2.280114"
                                 z3="2.200784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.479849"
                                 y3="-0.8426"
                                 z3="2.297659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.28759"
                                 y3="-0.642752"
                                 z3="2.234869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.593586"
                                 y3="-2.264719"
                                 z3="-1.527528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.804842"
                                 y3="-3.283356"
                                 z3="0.023506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.203204"
                                 y3="0.043662"
                                 z3="-1.556003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.918736"
                                 y3="-0.289669"
                                 z3="0.052572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.839202"
                                 y3="-1.499998"
                                 z3="-0.749493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.300791"
                                 y3="0.884429"
                                 z3="-0.423552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.769198"
                                 y3="-0.825024"
                                 z3="-0.265311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.357946"
                                 y3="0.07251"
                                 z3="1.201012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h10H,1,5-7H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,14,7,5,6,8,11,4,10,3,2,1/CRV:1.3,8.3,9.3,11.3,12.1,13.1/rA:32OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s8;s1s2s6;s3s7;s8;s11;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.330132 0.000000 7.434696 7.373054 0.000000 3.501234 3.121231 4.384443 0.000000 4.781155 4.522120 2.861795 1.555962 0.000000 2.408290 2.469196 5.248197 1.562830 2.540020 0.000000 6.037153 5.548286 2.445860 2.580020 1.538812 3.932772 0.000000 3.560510 3.673437 4.964205 1.534022 2.571507 2.564982 3.097354 0.000000 3.742760 4.664470 5.054702 2.615699 3.191668 3.157704 3.812093 1.520090 0.000000 1.400532 1.252251 6.695884 2.543834 3.894295 1.516312 5.111357 3.053702 3.743769 0.000000 7.299206 6.957025 1.260615 3.954979 2.574382 5.113997 1.530565 4.456830 4.841214 6.438435 0.000000 4.208383 3.917171 5.865675 2.515818 3.601635 3.608293 3.702369 1.360385 2.514966 3.677373 5.126268 0.000000 8.620323 8.071813 2.434632 5.174895 3.951097 6.465529 2.596893 5.544948 6.029865 7.694796 1.525448 5.931588 0.000000 1.483753 2.732062 8.855214 4.739772 6.138012 3.778184 7.296404 4.622677 4.862063 2.439339 8.636712 4.926905 9.890595 0.000000 3.924531 2.821719 4.902169 1.108566 2.177079 2.162741 2.799511 2.149500 3.524911 2.719220 4.264575 2.568083 5.272536 4.954504 0.000000 4.859087 5.103017 2.594169 2.205442 1.105893 2.810551 2.168501 2.853616 2.904797 4.247477 2.735183 4.071802 4.235294 6.293486 3.103553 0.000000 5.103759 4.617718 2.991232 2.183026 1.107745 2.702416 2.170888 3.513769 4.181436 4.090777 2.872955 4.498835 4.199454 6.461531 2.516600 1.764944 0.000000 2.417384 3.329832 5.193473 2.214170 2.826372 1.102223 4.286689 2.844273 2.863619 2.156292 5.279655 4.071478 6.727956 3.900054 3.094210 2.647590 3.084420 0.000000 3.155420 2.767148 5.226515 2.179541 2.707419 1.106445 4.128387 3.503586 4.162783 2.132966 5.167581 4.490524 6.505933 4.430491 2.483855 3.082247 2.398216 1.789055 0.000000 6.044255 5.722324 3.062595 2.771357 2.186245 4.247694 1.111607 2.688775 3.305655 5.263350 2.141176 3.086876 2.917275 7.223459 3.058590 2.590507 3.093686 4.530857 4.695292 0.000000 6.366803 5.461606 3.237776 2.884085 2.199725 4.267400 1.109458 3.533109 4.557443 5.274258 2.162463 3.837907 2.722819 7.518492 2.654819 3.099384 2.511472 4.853519 4.339157 1.759703 0.000000 4.374209 5.354157 5.779534 3.552107 4.152872 4.170757 4.506971 2.175496 1.103287 4.532060 5.488677 2.632749 6.516199 5.265060 4.321415 3.887266 5.193455 3.902125 5.210453 3.775830 5.211014 0.000000 4.520568 5.406282 4.185211 2.882859 2.876235 3.502512 3.410689 2.188233 1.106866 4.431190 4.144635 3.281131 5.385314 5.769844 3.884992 2.289313 3.870307 3.067577 4.340926 2.974395 4.345713 1.788143 0.000000 2.982786 4.396610 5.658190 2.938960 3.657923 2.893364 4.595643 2.178061 1.106915 3.316189 5.605536 3.216277 6.905809 4.131348 3.896040 3.270854 4.479335 2.340575 3.926853 4.263814 5.329101 1.784351 1.779810 0.000000 4.584851 3.698351 6.194179 2.742740 3.858265 3.865707 3.834047 2.148127 3.524489 3.801157 5.321344 1.096634 5.984426 5.181364 2.322615 4.567574 4.585023 4.567926 4.570922 3.378978 3.647974 3.728371 4.219803 4.155484 0.000000 4.744369 4.737180 6.541863 3.530430 4.521395 4.523638 4.499718 2.149673 2.755774 4.474954 5.810520 1.096707 6.515172 5.288611 3.664461 4.841724 5.489427 4.835879 5.479819 3.693484 4.701511 2.407891 3.574842 3.477925 1.867607 0.000000 8.945116 8.135026 3.035248 5.458839 4.278352 6.703962 2.999851 6.037134 6.717363 7.892746 2.160763 6.364636 1.107990 10.184867 5.366863 4.752077 4.290796 7.098209 6.594082 3.539184 2.750178 7.276660 6.160053 7.547999 6.239568 7.047022 0.000000 9.434875 9.038426 2.588479 6.064937 4.742036 7.281745 3.514480 6.387413 6.680059 8.579946 2.170571 6.844433 1.101213 10.749970 6.268106 4.823652 4.961460 7.425335 7.311378 3.775206 3.788827 7.127418 5.909961 7.537786 6.986263 7.359994 1.791817 0.000000 8.666906 8.084306 3.257398 5.242920 4.262912 6.673418 2.753490 5.355411 5.891957 7.768936 2.186786 5.511722 1.105098 9.850143 5.271042 4.615875 4.711818 6.984328 6.856289 2.682268 2.767897 6.218681 5.359223 6.868687 5.541238 5.969349 1.779281 1.809309 0.000000 2.133415 2.700695 9.363367 5.234971 6.604639 4.134907 7.813035 5.376994 5.765820 2.725793 9.152079 5.677926 10.404221 1.102960 5.308993 6.842915 6.761730 4.380219 4.542071 7.863066 7.939079 6.260569 6.618415 5.050274 5.770067 6.146857 10.598266 11.290836 10.421669 0.000000 2.131156 2.729420 9.019767 4.756154 6.257879 4.121439 7.235701 4.425736 4.828539 2.734478 8.656667 4.423789 9.801779 1.102901 4.827263 6.522833 6.683753 4.404455 4.862884 7.047793 7.370711 5.074923 5.841371 4.290189 4.593653 4.673642 10.093032 10.706054 9.644240 1.797181 0.000000 2.060448 3.797913 9.368136 5.463227 6.779316 4.467692 7.966378 5.193132 5.126321 3.319581 9.241161 5.560864 10.539226 1.098944 5.827100 6.776962 7.157917 4.338304 5.168295 7.832702 8.299890 5.419467 6.009984 4.260077 5.967135 5.777466 10.915120 11.340796 10.500432 1.817055 1.817222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H18O3</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="-3.445603"
                                 y3="-0.348353"
                                 z3="0.727998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.92164"
                                 y3="-0.955749"
                                 z3="-1.459706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.95195"
                                 y3="-0.914922"
                                 z3="1.207508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.105038"
                                 y3="-0.248576"
                                 z3="-0.315703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.287936"
                                 y3="-0.735744"
                                 z3="0.177558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.213948"
                                 y3="-1.152848"
                                 z3="0.312826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.456013"
                                 y3="0.008504"
                                 z3="-0.492988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.348098"
                                 y3="1.237859"
                                 z3="-0.024749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.379732"
                                 y3="1.68074"
                                 z3="1.42905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.580356"
                                 y3="-0.832459"
                                 z3="-0.261183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.826906"
                                 y3="-0.316429"
                                 z3="0.105092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.534139"
                                 y3="2.121543"
                                 z3="-1.042166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.041592"
                                 y3="0.126304"
                                 z3="-0.704549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.801422"
                                 y3="0.031168"
                                 z3="0.259765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.157311"
                                 y3="-0.391413"
                                 z3="-1.413785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.374415"
                                 y3="-0.629468"
                                 z3="1.27493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.382528"
                                 y3="-1.820162"
                                 z3="-0.027839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.235759"
                                 y3="-1.051873"
                                 z3="1.410198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.982434"
                                 y3="-2.206592"
                                 z3="0.067376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.31056"
                                 y3="1.106964"
                                 z3="-0.404107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.48403"
                                 y3="-0.186197"
                                 z3="-1.584869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.485271"
                                 y3="2.776167"
                                 z3="1.507432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.540095"
                                 y3="1.386038"
                                 z3="1.969624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.232117"
                                 y3="1.221804"
                                 z3="1.96578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.5350"
                                 y3="1.798232"
                                 z3="-2.090057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.707348"
                                 y3="3.188109"
                                 z3="-0.854543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.2046"
                                 y3="-0.585867"
                                 z3="-1.537546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.942942"
                                 y3="0.133491"
                                 z3="-0.071946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.885081"
                                 y3="1.12252"
                                 z3="-1.156543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.305357"
                                 y3="-0.837815"
                                 z3="-0.195689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.731708"
                                 y3="0.840364"
                                 z3="-0.486379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.327891"
                                 y3="0.367513"
                                 z3="1.163855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h10H,1,5-7H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,14,7,5,6,8,11,4,10,3,2,1/CRV:1.3,8.3,9.3,11.3,12.1,13.1/rA:32OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s8;s1s2s6;s3s7;s8;s11;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4296016 0.2712331 0.2624200</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= 7260 NPrTT= 36394 LenC2= 6603 LenP2D= 21807.</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= 176 RedAO= T EigKep= 1.74D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 170 170 170 170 171 MxSgAt= 32 MxSgA2= 32.</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">-654.406323488262</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.522782436929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116458948667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.599103461820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076321024890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.089273001649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.509830460171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.740703493412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.651430491763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.773463666878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032760173466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.778631216073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005167549195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779040161847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000408945773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779048417541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008255694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779023099777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025317764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779022856892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000242885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779023432431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000575539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779023476368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779023490395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779023491767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779023491850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779023491892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.779023491882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-654.779023492</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">6.515365105366e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.320689101032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.118019358364e+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=124200154.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113950 IEndB=      113950 NGot=   402653184 MDV=   281225559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225559 LenY=   281194142</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=  15576 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652684 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=124095583.</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= 15576 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 6.65D-15 1.01D-09 XBig12= 1.70D+02 5.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 6.65D-15 1.01D-09 XBig12= 1.05D+02 3.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 6.65D-15 1.01D-09 XBig12= 1.86D-01 3.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 6.65D-15 1.01D-09 XBig12= 7.57D-05 7.82D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.65D-15 1.01D-09 XBig12= 4.13D-09 5.41D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.65D-15 1.01D-09 XBig12= 2.67D-13 3.54D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.65D-15 1.01D-09 XBig12= 1.82D-16 1.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 435 with 99 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 126.27 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">147.107 -5.932 112.412 -1.589 -8.617 119.286</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">186.395 -14.891 191.409 5.712 -29.339 250.235</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">PT1489.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 04:47:46 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.80740 -18.75833 -18.75607 -10.02650 -9.99269 -9.94912 -9.91748 -9.91513 -9.91362 -9.90839 -9.90221 -9.90029 -9.89025 -9.88746 -1.00547 -0.95125 -0.92782 -0.76288 -0.71246 -0.69891 -0.67544 -0.64930 -0.62013 -0.60165 -0.54669 -0.50771 -0.47420 -0.47003 -0.44698 -0.43394 -0.42701 -0.41732 -0.41424 -0.40213 -0.39718 -0.38625 -0.38359 -0.37053 -0.36624 -0.35717 -0.35294 -0.33962 -0.33048 -0.32424 -0.31907 -0.31277 -0.30137 -0.29825 -0.29292 -0.28371 -0.25658 -0.22580 -0.21976 -0.20074</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.06353 -0.04535 -0.02302 0.04242 0.07561 0.07715 0.09318 0.10411 0.10831 0.11415 0.11838 0.12634 0.12884 0.13586 0.13938 0.14926 0.15392 0.15607 0.15695 0.16645 0.17005 0.17430 0.18195 0.18657 0.19866 0.20073 0.21346 0.21444 0.22238 0.22601 0.23927 0.24133 0.25123 0.25246 0.25696 0.27115 0.27327 0.27664 0.28097 0.30580 0.31909 0.32612 0.33598 0.34059 0.34990 0.35673 0.36959 0.38718 0.39917 0.41553 0.42651 0.43642 0.44634 0.44927 0.46658 0.46989 0.47992 0.49657 0.50282 0.52020 0.52780 0.54691 0.56213 0.58727 0.62382 0.64711 0.66378 0.67695 0.69828 0.72758 0.74504 0.76863 0.79270 0.81915 0.84693 0.85150 0.85707 0.87756 0.88748 0.90231 0.92199 0.96337 0.96718 0.99008 1.00331 1.02181 1.03945 1.04623 1.05705 1.06125 1.07317 1.08992 1.10037 1.11271 1.11661 1.16144 1.17669 1.18887 1.21572 1.23041 1.25742 1.26860 1.35128 1.38542 1.51623 1.62897 1.68058 1.72101 22.36620 22.44409 22.46438 22.50568 22.57846 22.61213 22.62189 22.64200 22.67189 22.69148 22.71009 41.50383 41.52273 41.54847</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.268710 -0.240913 -0.216337 -0.178734 -0.428533 -0.552227 -0.505654 0.536402 -0.843581 0.250882 0.229642 -0.751796 -0.776305 -0.504184 0.238583 0.227860 0.215379 0.240567 0.234935 0.261276 0.228817 0.225493 0.232473 0.247983 0.228572 0.221465 0.239984 0.255632 0.233990 0.241552 0.243984 0.231503</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.268710 -0.240913 -0.216337 0.059850 0.014706 -0.076726 -0.015561 0.536402 -0.137632 0.250882 0.229642 -0.301759 -0.046699 0.212855</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.93975895e-01 7.14639828e-01 -3.02453272e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.47107423e+02 -5.93245431e+00 1.12412141e+02 -1.58924622e+00 -8.61691808e+00 1.19286385e+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">-12.8830 -5.2652 -0.0005 0.0002 0.0007 2.3244 19.1640 28.5801 36.3465</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">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="90">18.9034 28.5310 36.2767 44.0666 60.4545 66.9725 91.1059 101.5501 116.1269 133.5505 158.5941 190.4026 203.6309 238.5402 261.8775 278.6191 347.7265 393.4587 405.9405 430.4705 465.9272 504.0872 546.6223 584.5273 613.4818 688.0478 714.3999 723.9947 768.0879 813.8726 827.1219 899.4352 926.1506 943.6764 948.0826 956.0056 978.2452 1000.5476 1032.2682 1052.7253 1057.9647 1072.3186 1089.2057 1112.5953 1116.4485 1149.3093 1154.2736 1172.7331 1217.4845 1245.6205 1272.1486 1289.8096 1308.6647 1322.8311 1333.0869 1355.3486 1368.9340 1394.4852 1421.4836 1432.2291 1434.1154 1443.3032 1448.1199 1452.9240 1456.4450 1463.3743 1465.9454 1478.2663 1483.2673 1633.2284 1645.3361 1660.6608 2957.3505 2971.8238 2980.1101 2990.9918 2992.6637 3004.8657 3005.2014 3012.9184 3046.8903 3054.4560 3065.9850 3084.8705 3086.5372 3090.6032 3107.0834 3120.4266 3148.5840 3189.5163</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">5.0641 4.0935 4.1126 2.9397 2.8958 3.8028 1.2222 1.1165 1.9853 2.9750 2.1829 1.5972 4.3034 3.2347 2.9076 2.7768 3.9998 2.7141 2.7366 2.2258 2.1950 2.9598 2.8146 3.4563 3.3907 2.8723 1.9442 1.3021 1.8145 5.3924 3.3794 1.4779 1.9626 2.1934 1.3258 3.2324 1.7316 1.3983 2.9733 1.6933 1.8441 3.3679 2.7314 1.2864 1.8885 1.4375 1.4432 1.9421 1.7644 1.3771 1.2479 1.8440 1.5642 1.4703 1.4135 1.6787 1.2465 1.2329 1.1809 1.0941 1.1865 1.0671 1.0936 1.0502 1.0578 1.0528 1.0650 1.0653 1.0698 7.6325 9.3022 4.9179 1.0615 1.0374 1.0383 1.0740 1.0727 1.0298 1.0932 1.0613 1.0976 1.1000 1.0950 1.0944 1.0663 1.0998 1.1045 1.1004 1.1048 1.1139</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0011 0.0020 0.0032 0.0034 0.0062 0.0100 0.0060 0.0068 0.0158 0.0313 0.0323 0.0341 0.1051 0.1084 0.1175 0.1270 0.2849 0.2476 0.2657 0.2430 0.2808 0.4431 0.4955 0.6958 0.7519 0.8011 0.5846 0.4021 0.6307 2.1045 1.3622 0.7044 0.9919 1.1508 0.7021 1.7406 0.9763 0.8248 1.8667 1.1056 1.2161 2.2817 1.9092 0.9382 1.3869 1.1188 1.1329 1.5737 1.5409 1.2589 1.1899 1.8074 1.5783 1.5159 1.4800 1.8169 1.3762 1.4126 1.4059 1.3223 1.4378 1.3097 1.3512 1.3062 1.3220 1.3284 1.3484 1.3716 1.3867 11.9953 14.8369 7.9909 5.4699 5.3979 5.4331 5.6608 5.6602 5.4785 5.8168 5.6761 6.0037 6.0468 6.0649 6.1363 5.9850 6.1895 6.2824 6.3131 6.4533 6.6767</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">4.5181 4.1477 0.5370 0.5240 0.6505 1.5260 0.8886 0.6678 1.0577 0.6970 4.9765 1.8860 2.8657 5.0179 6.7364 6.8774 4.6643 1.1086 3.1105 2.2847 4.7696 9.0374 23.6402 0.0311 3.1950 2.9457 9.0738 3.8446 0.1638 9.4284 1.7722 1.6488 1.7114 1.6287 86.6558 18.3005 8.8637 6.7135 7.7630 18.8821 16.2909 4.4813 4.6768 5.0520 137.1526 6.7472 6.0304 29.5613 112.6079 95.1911 1.2314 6.4386 16.4888 29.5100 19.6394 34.6912 64.2652 32.0803 19.1068 23.5185 0.7909 19.8325 7.1243 14.3968 16.8557 8.4141 24.6347 18.0264 4.8527 117.2015 139.0665 23.8908 18.0447 19.2772 4.4840 9.8823 22.4924 31.5972 4.4520 17.0989 21.0613 28.9072 15.3184 29.3078 3.5811 12.0573 26.0896 15.0179 15.9893 21.3046</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 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</array>
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                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h10H,1,5-7H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,13,14,7,5,6,8,11,4,10,3,2,1/CRV:1.3,8.3,9.3,11.3,12.1,13.1/rA:32OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s8;s1s2s6;s3s7;s8;s11;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
