<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000091198</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.4501"
                        y3="-0.7601"
                        z3="0.0727"/>
                  <atom elementType="O" id="a2" x3="0.1083" y3="1.3723" z3="1.0681"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.9697"
                        y3="1.1168"
                        z3="-0.2036"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7969"
                        y3="-0.3408"
                        z3="0.3168"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.7288"
                        y3="-1.3753"
                        z3="-0.3042"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6345"
                        y3="1.8842"
                        z3="-0.0362"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3649"
                        y3="1.1907"
                        z3="-1.6903"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0718"
                        y3="1.8079"
                        z3="0.6220"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4641"
                        y3="-0.0065"
                        z3="0.8824"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4406"
                        y3="-2.7657"
                        z3="0.2587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.1891"
                        y3="-0.9940"
                        z3="-0.0692"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8755"
                        y3="-0.1009"
                        z3="0.3442"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1014"
                        y3="-0.1032"
                        z3="-1.0341"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9569"
                        y3="-0.1863"
                        z3="1.2239"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4022"
                        y3="-0.1905"
                        z3="-1.5300"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.2577"
                        y3="-0.2733"
                        z3="0.7279"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.4804"
                        y3="-0.2753"
                        z3="-0.6491"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.9468"
                        y3="-0.3637"
                        z3="1.4067"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.5496"
                        y3="-1.4490"
                        z3="-1.3839"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0146"
                        y3="1.8248"
                        z3="-0.9378"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.8069"
                        y3="2.9510"
                        z3="0.1441"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.3700"
                        y3="0.8375"
                        z3="-1.9161"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.3269"
                        y3="2.2302"
                        z3="-2.0400"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.6620"
                        y3="0.6207"
                        z3="-2.3088"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.8884"
                        y3="1.7032"
                        z3="1.6973"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.0846"
                        y3="2.8845"
                        z3="0.4092"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.0837"
                        y3="1.4637"
                        z3="0.4151"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.4464"
                        y3="-0.4678"
                        z3="1.8777"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.5734"
                        y3="-2.7900"
                        z3="1.3458"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.1168"
                        y3="-3.5092"
                        z3="-0.1775"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.4189"
                        y3="-3.0889"
                        z3="0.0339"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.3765"
                        y3="-0.7364"
                        z3="0.9788"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.8333"
                        y3="-1.8539"
                        z3="-0.2931"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.5595"
                        y3="-0.2003"
                        z3="-0.7145"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.2773"
                        y3="-0.0400"
                        z3="-1.7392"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.7979"
                        y3="-0.1834"
                        z3="2.2990"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.5758"
                        y3="-0.1926"
                        z3="-2.6021"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.0972"
                        y3="-0.3390"
                        z3="1.4137"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.4932"
                        y3="-0.3431"
                        z3="-1.0353"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H22O2/c1-11(2)13-15(3,4)10-16-14(17-13)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,15,16,13,14,6,5,12,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/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-31870.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=000091198.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000091198</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 9 6 9 4 6 7 8 5 18 10 11 19 20 21 22 23 24 25 26 27 12 28 29 30 31 32 33 34 13 14 15 35 16 36 17 37 17 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4315 1.435 1.4259 1.436 1.5573 1.5491 1.5401 1.5407 1.5246 1.1004 1.5275 1.5274 1.0969 1.0958 1.0956 1.089 1.0974 1.0961 1.0958 1.0975 1.0887 1.5135 1.0971 1.0955 1.0956 1.0949 1.0953 1.0975 1.0879 1.3967 1.3966 1.3949 1.0864 1.3949 1.0868 1.3949 1.0861 1.3949 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">4 6 4 4 4 6 6 7 1 1 1 3 3 5 4 4 4 10 10 11 2 2 2 3 3 20 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 2 2 12 5 5 5 29 29 30 5 5 5 32 32 33 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">9 9 6 7 8 7 8 8 3 5 18 5 18 18 10 11 19 11 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.4461 111.9384 109.385 113.3258 108.6713 107.561 109.6595 108.1914 108.7572 107.8708 106.9152 115.5415 109.593 107.8217 110.6237 110.6299 110.2832 110.5436 105.7086 108.9283 110.7839 108.8479 107.7032 111.8294 111.3784 106.0942 114.9244 110.1316 110.805 105.849 107.8298 106.8915 111.299 110.1484 114.911 106.6148 108.1698 105.2156 114.7931 111.1428 106.3071 109.6899 106.4029 108.1444 111.2864 110.7666 111.6597 107.7721 108.0784 107.0895 111.6833 109.523 114.6052 106.202 109.7361 104.5224 120.1228 120.1254 119.7517 120.1176 121.1771 118.7052 120.1264 120.6404 119.233 120.0088 120.0089 119.9822 120.0002 120.0072 119.9926 119.9952 120.0039 120.0008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">9 9 9 4 4 4 9 9 9 6 6 6 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 18 18 18 4 4 4 11 11 11 19 19 19 4 4 4 10 10 10 19 19 19 1 1 2 2 28 28 9 9 14 14 9 9 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">4 4 4 9 9 9 6 6 6 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">3 5 18 2 12 28 3 20 21 1 12 28 1 5 18 1 5 18 1 5 18 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 11 19 10 11 19 10 11 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">67.1444 -166.8455 -51.1131 -36.6036 -161.8125 80.7343 61.8877 -61.4671 -176.0777 -28.9336 97.0311 -146.217 -32.4059 -153.8366 84.1479 87.5971 -33.8336 -155.8491 -152.0996 86.4697 -35.5458 -29.1304 92.4885 -148.989 -152.609 -30.9901 87.5324 89.9535 -148.4277 -29.9052 68.9778 -171.6096 -53.5534 -169.9855 -50.5729 67.4833 -51.5977 67.8148 -174.1289 51.2751 169.3059 -72.0978 -68.2473 49.7835 168.3798 174.7101 -67.2591 51.3372 56.6739 179.516 -59.9094 178.5802 -58.5777 61.997 -58.4623 64.3798 -175.0455 59.4743 179.3473 -61.3941 -63.4179 56.4551 175.7137 178.8554 -61.2716 57.9869 -48.6181 -165.9775 76.9577 74.2705 -43.0889 -160.1537 -169.9967 72.6439 -44.4209 38.0063 -141.9812 -90.0125 89.9999 154.3362 -25.6514 -179.986 -0.1244 0.0016 179.8631 -179.9999 -0.1546 0.0126 179.8579 -0.0198 179.972 -179.8848 0.1071 -0.0085 179.962 -179.856 0.1145 0.0239 -179.9896 -179.9679 0.0185 -0.0097 -179.9962 -179.9802 0.0333</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">229</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10731 NPrTT= 53724 LenC2= 9882 LenP2D= 32331.</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= 214 RedAO= T EigKep= 9.31D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 18 out of a maximum of 229</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="111">0.00092 0.00222 0.00240 0.00295 0.00353 0.00427 0.00815 0.01282 0.01544 0.02011 0.02139 0.02154 0.02154 0.02156 0.02159 0.02164 0.02184 0.02365 0.03686 0.03986 0.04174 0.04573 0.04775 0.05098 0.05149 0.05229 0.05287 0.05325 0.05518 0.05527 0.05567 0.05640 0.05649 0.05705 0.06068 0.06221 0.06953 0.08070 0.08804 0.09640 0.10897 0.11778 0.13342 0.14616 0.15511 0.15589 0.15697 0.15956 0.15982 0.15997 0.16000 0.16000 0.16001 0.16004 0.16016 0.16018 0.16030 0.16040 0.16050 0.16073 0.16304 0.17232 0.17778 0.18612 0.20361 0.21089 0.22009 0.22048 0.23058 0.23333 0.24152 0.25838 0.27596 0.28461 0.28516 0.29121 0.29941 0.30256 0.32383 0.32970 0.33619 0.33813 0.33928 0.33966 0.33976 0.34070 0.34102 0.34129 0.34156 0.34172 0.34194 0.34203 0.34276 0.34409 0.34982 0.35076 0.35188 0.35259 0.35272 0.35279 0.35619 0.35828 0.37083 0.38277 0.39744 0.42302 0.42877 0.46005 0.46380 0.46543 0.48587</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.96694178D-08.</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">0.00205027 0.00000191 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000107 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">2.82698 2.74988 2.79042 2.79682 2.98486 2.96275 2.92405 2.93056 2.92492 2.10506 2.92793 2.92741 2.09462 2.09364 2.08394 2.08596 2.09194 2.08936 2.09049 2.09139 2.08440 2.88155 2.10055 2.09345 2.08965 2.08198 2.09228 2.08908 2.08444 2.67521 2.67759 2.67177 2.06666 2.66873 2.07015 2.67202 2.07130 2.67386 2.07101 2.07119 1.94053 1.90699 1.85237 1.97613 1.92153 1.87083 1.89158 1.94641 1.87212 1.84566 1.88110 2.07600 1.88209 1.89876 1.92201 1.96870 1.88004 1.90764 1.88645 1.89695 1.92914 1.91563 1.83470 1.93440 1.93710 1.91036 1.95867 1.92139 1.93573 1.87380 1.89035 1.88115 1.92282 1.92470 1.96464 1.88252 1.88696 1.87969 1.92588 1.89728 1.92777 1.95993 1.80026 1.95175 1.93125 1.92627 1.93963 1.87965 1.88733 1.89808 1.93599 1.91218 1.97322 1.87568 1.88700 1.87632 2.12006 2.07537 2.08722 2.09600 2.07747 2.10966 2.09856 2.08004 2.10435 2.09893 2.09021 2.09404 2.09677 2.09140 2.09502 2.08888 2.09748 2.09682 1.26779 -2.78319 -0.75469 -0.66313 -2.81959 1.31613 1.23966 -0.89926 -2.95216 -0.55327 1.56642 -2.61259 -0.54840 -2.63897 1.47342 1.49917 -0.59140 -2.76219 -2.59195 1.60066 -0.57013 -0.59896 1.52895 -2.62758 -2.71564 -0.58774 1.53891 1.46454 -2.69074 -0.56409 1.22674 -2.97054 -0.89016 -3.01971 -0.93381 1.14657 -0.95191 1.13399 -3.06882 1.09478 -3.11235 -1.01276 -0.92422 1.15183 -3.03176 -2.97956 -0.90351 1.19609 0.97090 3.10720 -1.08256 3.07496 -1.07193 1.02150 -1.04557 1.09073 -3.09904 1.11585 -3.08853 -0.98123 -1.05606 1.02274 3.13004 -3.11784 -1.03904 1.06826 -0.98951 -3.05742 1.13350 1.15484 -0.91308 -3.00535 -3.07316 1.14211 -0.95016 -0.30341 2.87356 -2.43938 0.73759 1.82956 -1.27665 -3.10768 0.04500 -0.00170 -3.13220 3.10874 -0.05541 0.00185 3.12088 0.00269 -3.13829 3.13299 -0.00799 -0.00298 3.13645 -3.12170 0.01774 -0.00381 3.14033 3.13718 -0.00188 0.00395 -3.14018 -3.13549 0.00357</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="219">0.00023 0.00021 0.00011 -0.00020 -0.00012 0.00001 -0.00001 0.00001 -0.00005 -0.00003 0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00014 0.00008 0.00003 0.00003 -0.00001 -0.00002 -0.00005 0.00000 0.00007 0.00000 0.00000 0.00016 -0.00003 0.00008 -0.00011 0.00005 -0.00003 -0.00006 0.00007 0.00005 -0.00021 -0.00002 -0.00002 0.00010 0.00009 0.00001 0.00017 -0.00005 -0.00002 -0.00007 -0.00005 -0.00005 -0.00006 0.00003 0.00004 0.00002 0.00002 0.00001 0.00010 -0.00007 -0.00003 0.00001 -0.00003 0.00002 -0.00007 0.00010 -0.00002 -0.00002 -0.00002 0.00001 -0.00027 0.00012 0.00004 0.00011 0.00002 0.00005 0.00000 -0.00002 -0.00002 0.00003 -0.00005 0.00004 -0.00008 0.00006 -0.00002 0.00002 -0.00003 0.00015 -0.00013 0.00000 0.00003 -0.00010 0.00007 -0.00001 0.00008 -0.00007 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00039 -0.00052 -0.00053 0.00129 0.00141 0.00149 0.00028 0.00031 0.00030 -0.00119 -0.00150 -0.00139 -0.00054 -0.00029 -0.00049 -0.00059 -0.00034 -0.00053 -0.00054 -0.00029 -0.00048 0.00065 0.00057 0.00063 0.00076 0.00067 0.00074 0.00073 0.00064 0.00071 0.00004 0.00008 0.00007 0.00005 0.00010 0.00008 0.00000 0.00004 0.00003 0.00024 0.00019 0.00018 0.00015 0.00010 0.00009 0.00018 0.00013 0.00013 0.00029 0.00039 0.00040 0.00018 0.00028 0.00029 0.00038 0.00048 0.00049 0.00020 0.00021 0.00013 -0.00001 0.00001 -0.00007 0.00010 0.00011 0.00004 -0.00023 -0.00018 -0.00013 -0.00011 -0.00006 -0.00001 -0.00023 -0.00018 -0.00013 0.00254 0.00187 0.00269 0.00202 0.00251 0.00184 -0.00054 -0.00071 0.00013 -0.00004 0.00052 0.00056 -0.00013 -0.00010 -0.00010 0.00000 0.00007 0.00017 0.00011 0.00009 0.00007 0.00005 0.00008 0.00001 -0.00002 -0.00009 -0.00008 -0.00002 -0.00006 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="219">2.82721 2.75010 2.79053 2.79662 2.98474 2.96276 2.92404 2.93057 2.92487 2.10503 2.92798 2.92737 2.09463 2.09365 2.08392 2.08596 2.09194 2.08937 2.09049 2.09140 2.08439 2.88159 2.10050 2.09345 2.08966 2.08197 2.09227 2.08909 2.08444 2.67507 2.67767 2.67179 2.06669 2.66871 2.07013 2.67197 2.07130 2.67393 2.07101 2.07119 1.94069 1.90695 1.85245 1.97602 1.92158 1.87080 1.89152 1.94648 1.87217 1.84546 1.88108 2.07598 1.88219 1.89885 1.92202 1.96887 1.87998 1.90762 1.88638 1.89691 1.92909 1.91557 1.83473 1.93444 1.93712 1.91038 1.95869 1.92150 1.93566 1.87377 1.89036 1.88112 1.92284 1.92463 1.96475 1.88251 1.88694 1.87967 1.92589 1.89701 1.92788 1.95998 1.80037 1.95176 1.93130 1.92627 1.93962 1.87963 1.88737 1.89803 1.93603 1.91209 1.97328 1.87566 1.88702 1.87629 2.12021 2.07524 2.08722 2.09603 2.07737 2.10973 2.09856 2.08012 2.10429 2.09892 2.09021 2.09405 2.09674 2.09142 2.09502 2.08889 2.09744 2.09685 1.26740 -2.78371 -0.75522 -0.66184 -2.81818 1.31763 1.23994 -0.89895 -2.95186 -0.55446 1.56492 -2.61399 -0.54894 -2.63927 1.47293 1.49859 -0.59174 -2.76272 -2.59249 1.60037 -0.57062 -0.59830 1.52952 -2.62695 -2.71489 -0.58707 1.53965 1.46527 -2.69010 -0.56338 1.22678 -2.97046 -0.89009 -3.01965 -0.93371 1.14665 -0.95191 1.13403 -3.06879 1.09501 -3.11217 -1.01258 -0.92407 1.15193 -3.03166 -2.97938 -0.90337 1.19621 0.97120 3.10759 -1.08216 3.07515 -1.07164 1.02179 -1.04519 1.09121 -3.09855 1.11605 -3.08832 -0.98110 -1.05607 1.02274 3.12997 -3.11774 -1.03892 1.06830 -0.98973 -3.05760 1.13337 1.15472 -0.91314 -3.00536 -3.07339 1.14192 -0.95029 -0.30088 2.87543 -2.43670 0.73961 1.83207 -1.27481 -3.10822 0.04429 -0.00157 -3.13225 3.10926 -0.05485 0.00171 3.12078 0.00259 -3.13829 3.13306 -0.00782 -0.00287 3.13654 -3.12163 0.01779 -0.00373 3.14034 3.13715 -0.00197 0.00386 -3.14020 -3.13555 0.00357</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">0.000061 0.000009 0.009695 0.002050</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.086641e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 9 6 9 4 6 7 8 5 18 10 11 19 20 21 22 23 24 25 26 27 12 28 29 30 31 32 33 34 13 14 15 35 16 36 17 37 17 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.496 1.4552 1.4766 1.48 1.5795 1.5678 1.5473 1.5508 1.5478 1.1139 1.5494 1.5491 1.1084 1.1079 1.1028 1.1038 1.107 1.1056 1.1062 1.1067 1.103 1.5249 1.1116 1.1078 1.1058 1.1017 1.1072 1.1055 1.103 1.4157 1.4169 1.4138 1.0936 1.4122 1.0955 1.414 1.0961 1.4149 1.0959 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">4 6 4 4 4 6 6 7 1 1 1 3 3 5 4 4 4 10 10 11 2 2 2 3 3 20 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 2 2 12 5 5 5 29 29 30 5 5 5 32 32 33 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">9 9 6 7 8 7 8 8 3 5 18 5 18 18 10 11 19 11 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">111.184 109.2624 106.133 113.2241 110.0954 107.1908 108.3796 111.5213 107.2644 105.7486 107.7789 118.9461 107.8356 108.7909 110.1233 112.7983 107.7182 109.2997 108.0854 108.6875 110.5319 109.7574 105.1204 110.8332 110.9876 109.4553 112.2236 110.0877 110.9093 107.3606 108.3091 107.7818 110.1693 110.2772 112.5658 107.8606 108.1146 107.6985 110.3449 108.7063 110.4528 112.2959 103.1473 111.827 110.6523 110.3673 111.1328 107.696 108.1362 108.7522 110.9239 109.5598 113.0573 107.4683 108.1173 107.5049 121.4706 118.9099 119.5887 120.0921 119.0302 120.8746 120.2389 119.1777 120.5706 120.2599 119.7603 119.9798 120.1359 119.8283 120.0356 119.6841 120.177 120.1388</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">9 9 9 4 4 4 9 9 9 6 6 6 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 18 18 18 4 4 4 11 11 11 19 19 19 4 4 4 10 10 10 19 19 19 1 1 2 2 28 28 9 9 14 14 9 9 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">4 4 4 9 9 9 6 6 6 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">3 5 18 2 12 28 3 20 21 1 12 28 1 5 18 1 5 18 1 5 18 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 11 19 10 11 19 10 11 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">72.639 -159.465 -43.2405 -37.9944 -161.5506 75.4088 71.0273 -51.5235 -169.1463 -31.6999 89.7493 -149.6906 -31.4211 -151.2021 84.4208 85.8964 -33.8847 -158.2618 -148.508 91.7109 -32.6662 -34.3176 87.6023 -150.5495 -155.5948 -33.6749 88.1733 83.9119 -154.1681 -32.32 70.2873 -170.1996 -51.0026 -173.0164 -53.5033 65.6937 -54.5404 64.9727 -175.8303 62.726 -178.3247 -58.0268 -52.954 65.9953 -173.7068 -170.7164 -51.7671 68.5308 55.6285 178.0294 -62.0264 176.1824 -61.4168 58.5274 -59.9067 62.4941 -177.5616 63.9337 -176.9599 -56.2204 -60.508 58.5985 179.338 -178.6389 -59.5325 61.207 -56.6945 -175.1774 64.9446 66.1672 -52.3157 -172.1937 -176.0791 65.438 -54.4401 -17.3843 164.6429 -139.7664 42.2607 104.8263 -73.1466 -178.0567 2.5786 -0.0973 -179.462 178.1176 -3.1749 0.1058 178.8133 0.1544 -179.8107 179.5072 -0.4579 -0.1709 179.7056 -178.8602 1.0163 -0.218 179.9274 179.747 -0.1076 0.2261 -179.9193 -179.6502</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.4501"
                                 y3="-0.7601"
                                 z3="0.0727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.1083" y3="1.3723" z3="1.0681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.9697"
                                 y3="1.1168"
                                 z3="-0.2036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.7969"
                                 y3="-0.3408"
                                 z3="0.3168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.7288"
                                 y3="-1.3753"
                                 z3="-0.3042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6345"
                                 y3="1.8842"
                                 z3="-0.0362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.3649"
                                 y3="1.1907"
                                 z3="-1.6903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.0718"
                                 y3="1.8079"
                                 z3="0.6220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.4641"
                                 y3="-0.0065"
                                 z3="0.8824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4406"
                                 y3="-2.7657"
                                 z3="0.2587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.1891"
                                 y3="-0.9940"
                                 z3="-0.0692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8755"
                                 y3="-0.1009"
                                 z3="0.3442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.1014"
                                 y3="-0.1032"
                                 z3="-1.0341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.9569"
                                 y3="-0.1863"
                                 z3="1.2239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4022"
                                 y3="-0.1905"
                                 z3="-1.5300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.2577"
                                 y3="-0.2733"
                                 z3="0.7279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.4804"
                                 y3="-0.2753"
                                 z3="-0.6491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.9468"
                                 y3="-0.3637"
                                 z3="1.4067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.5496"
                                 y3="-1.4490"
                                 z3="-1.3839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.0146"
                                 y3="1.8248"
                                 z3="-0.9378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.8069"
                                 y3="2.9510"
                                 z3="0.1441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.3700"
                                 y3="0.8375"
                                 z3="-1.9161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.3269"
                                 y3="2.2302"
                                 z3="-2.0400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.6620"
                                 y3="0.6207"
                                 z3="-2.3088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.8884"
                                 y3="1.7032"
                                 z3="1.6973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.0846"
                                 y3="2.8845"
                                 z3="0.4092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.0837"
                                 y3="1.4637"
                                 z3="0.4151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.4464"
                                 y3="-0.4678"
                                 z3="1.8777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.5734"
                                 y3="-2.7900"
                                 z3="1.3458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.1168"
                                 y3="-3.5092"
                                 z3="-0.1775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.4189"
                                 y3="-3.0889"
                                 z3="0.0339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.3765"
                                 y3="-0.7364"
                                 z3="0.9788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.8333"
                                 y3="-1.8539"
                                 z3="-0.2931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.5595"
                                 y3="-0.2003"
                                 z3="-0.7145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.2773"
                                 y3="-0.0400"
                                 z3="-1.7392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.7979"
                                 y3="-0.1834"
                                 z3="2.2990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.5758"
                                 y3="-0.1926"
                                 z3="-2.6021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.0972"
                                 y3="-0.3390"
                                 z3="1.4137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.4932"
                                 y3="-0.3431"
                                 z3="-1.0353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O2/c1-11(2)13-15(3,4)10-16-14(17-13)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,15,16,13,14,6,5,12,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.418628 0.000000 2.430695 2.449609 0.000000 1.431526 2.670009 1.557329 0.000000 2.390188 4.181106 2.607089 1.524555 0.000000 2.652958 1.425928 1.549092 2.535036 3.883588 0.000000 3.252729 3.709241 1.540104 2.587773 2.939056 2.492243 0.000000 3.710750 3.240646 1.540733 2.517028 3.332905 2.525763 2.495471 0.000000 1.435022 1.436025 2.892159 2.354523 3.671000 2.371812 4.006908 3.982768 0.000000 2.831805 4.926973 3.938182 2.509555 1.527458 4.997052 4.411058 4.631222 4.054561 0.000000 3.748995 5.035918 3.065824 2.509639 1.527446 4.573872 3.275452 3.094634 4.851079 2.510715 0.000000 2.432421 2.411917 4.070435 3.680329 4.821213 3.222643 4.877337 5.310035 1.513480 5.073183 6.143932 0.000000 2.857740 3.250968 4.330356 4.132569 5.047953 3.525721 4.696021 5.758209 2.522514 5.421255 6.426114 1.396691 0.000000 3.641724 3.250851 5.292184 4.842036 6.006330 4.332779 6.221756 6.378428 2.522499 6.059531 7.306833 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9344780 0.2719966 0.2499880</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.91199 -9.90420 -9.89932 -9.89890 -9.89866 -9.89803 -9.89742 -9.89622 -9.88096 -9.87859 -9.87610 -9.86980 -0.99481 -0.92678 -0.78479 -0.75995 -0.71678 -0.69598 -0.67692 -0.64103 -0.62399 -0.61644 -0.61206 -0.57107 -0.54701 -0.53387 -0.51433 -0.48603 -0.47283 -0.46905 -0.44365 -0.42667 -0.41939 -0.40569 -0.39673 -0.38500 -0.37879 -0.37388 -0.37155 -0.36713 -0.35515 -0.34437 -0.33986 -0.33686 -0.32652 -0.32440 -0.31811 -0.30677 -0.30047 -0.29718 -0.29353 -0.29117 -0.28440 -0.27976 -0.24339 -0.23100 -0.22508 -0.21633 -0.19809</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.03459 -0.03118 0.06940 0.07080 0.08779 0.08870 0.09667 0.10623 0.11161 0.11661 0.12187 0.12554 0.12887 0.13205 0.13715 0.14134 0.14542 0.14737 0.15498 0.15750 0.16475 0.17066 0.17400 0.17676 0.17866 0.18622 0.19446 0.19946 0.20665 0.21577 0.21763 0.22719 0.23137 0.23483 0.23853 0.25065 0.25477 0.25867 0.26916 0.27912 0.28569 0.29296 0.29720 0.30343 0.30878 0.31585 0.32306 0.33380 0.33751 0.34249 0.34635 0.35075 0.36055 0.36699 0.37336 0.38358 0.38543 0.38848 0.39012 0.40203 0.41109 0.41543 0.42272 0.42815 0.43418 0.44127 0.44784 0.45890 0.46476 0.48165 0.48835 0.49968 0.51482 0.51546 0.52883 0.53758 0.56279 0.56571 0.58612 0.60801 0.62277 0.64080 0.65979 0.66595 0.67638 0.68093 0.74291 0.74610 0.79672 0.83011 0.84777 0.87356 0.89013 0.90376 0.91386 0.92827 0.93651 0.95011 0.96348 0.98303 0.99535 1.01605 1.02278 1.03669 1.04345 1.05076 1.06727 1.07760 1.09994 1.11053 1.12390 1.13455 1.14216 1.15248 1.15426 1.17383 1.18541 1.19828 1.21317 1.25196 1.25315 1.26520 1.29040 1.30025 1.30607 1.34288 1.35375 1.37334 1.49200 1.50387 1.58295 1.70703 1.92274 22.32445 22.47041 22.53188 22.56366 22.57336 22.60141 22.62507 22.63945 22.66086 22.66704 22.67974 22.70265 22.71837 22.72721 22.80716 41.53670 41.62423</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="214">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="214">-18.76572 -18.76311 -9.99025 -9.94172 -9.93579 -9.91199 -9.90420 -9.89932 -9.89890 -9.89866 -9.89803 -9.89742 -9.89622 -9.88096 -9.87859 -9.87610 -9.86980 -0.99481 -0.92678 -0.78479 -0.75995 -0.71678 -0.69598 -0.67692 -0.64103 -0.62399 -0.61644 -0.61206 -0.57107 -0.54701 -0.53387 -0.51433 -0.48603 -0.47283 -0.46905 -0.44365 -0.42667 -0.41939 -0.40569 -0.39673 -0.38500 -0.37879 -0.37388 -0.37155 -0.36713 -0.35515 -0.34437 -0.33986 -0.33686 -0.32652 -0.32440 -0.31811 -0.30677 -0.30047 -0.29718 -0.29353 -0.29117 -0.28440 -0.27976 -0.24339 -0.23100 -0.22508 -0.21633 -0.19809 -0.03459 -0.03118 0.06940 0.07080 0.08779 0.08870 0.09667 0.10623 0.11161 0.11661 0.12187 0.12554 0.12887 0.13205 0.13715 0.14134 0.14542 0.14737 0.15498 0.15750 0.16475 0.17066 0.17400 0.17676 0.17866 0.18622 0.19446 0.19946 0.20665 0.21577 0.21763 0.22719 0.23137 0.23483 0.23853 0.25065 0.25477 0.25867 0.26916 0.27912 0.28569 0.29296 0.29720 0.30343 0.30878 0.31585 0.32306 0.33380 0.33751 0.34249 0.34635 0.35075 0.36055 0.36699 0.37336 0.38358 0.38543 0.38848 0.39012 0.40203 0.41109 0.41543 0.42272 0.42815 0.43418 0.44127 0.44784 0.45890 0.46476 0.48165 0.48835 0.49968 0.51482 0.51546 0.52883 0.53758 0.56279 0.56571 0.58612 0.60801 0.62277 0.64080 0.65979 0.66595 0.67638 0.68093 0.74291 0.74610 0.79672 0.83011 0.84777 0.87356 0.89013 0.90376 0.91386 0.92827 0.93651 0.95011 0.96348 0.98303 0.99535 1.01605 1.02278 1.03669 1.04345 1.05076 1.06727 1.07760 1.09994 1.11053 1.12390 1.13455 1.14216 1.15248 1.15426 1.17383 1.18541 1.19828 1.21317 1.25196 1.25315 1.26520 1.29040 1.30025 1.30607 1.34288 1.35375 1.37334 1.49200 1.50387 1.58295 1.70703 1.92274 22.32445 22.47041 22.53188 22.56366 22.57336 22.60141 22.62507 22.63945 22.66086 22.66704 22.67974 22.70265 22.71837 22.72721 22.80716 41.53670 41.62423</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.471712"
                                 y3="-0.718353"
                                 z3="-0.061758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.063391"
                                 y3="1.172878"
                                 z3="1.331948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.007295"
                                 y3="1.22516"
                                 z3="-0.072304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.875809"
                                 y3="-0.31368"
                                 z3="0.258699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.783948"
                                 y3="-1.320709"
                                 z3="-0.487539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.595409"
                                 y3="1.851039"
                                 z3="0.197709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.354862"
                                 y3="1.502979"
                                 z3="-1.55429">
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.890939"
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                           </atom>
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                                 x3="0.464541"
                                 y3="-0.190665"
                                 z3="0.919319">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.420488"
                                 y3="-2.770436"
                                 z3="-0.079118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-4.291372"
                                 y3="-1.077749"
                                 z3="-0.225977">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.868004"
                                 y3="-0.225588"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.17265"
                                 y3="-1.024593"
                                 z3="-0.80408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.894433"
                                 y3="0.528209"
                                 z3="0.945339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.493301"
                                 y3="-1.066747"
                                 z3="-1.307112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.212964"
                                 y3="0.484984"
                                 z3="0.441358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.516878"
                                 y3="-0.314942"
                                 z3="-0.685505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.024527"
                                 y3="-0.440708"
                                 z3="1.355344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.589516"
                                 y3="-1.210056"
                                 z3="-1.573153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.045264"
                                 y3="1.7816"
                                 z3="-0.703498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.683462"
                                 y3="2.906368"
                                 z3="0.505344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.388003"
                                 y3="1.204905"
                                 z3="-1.803776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.26188"
                                 y3="2.584722"
                                 z3="-1.770288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.665102"
                                 y3="0.963383"
                                 z3="-2.229207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.672278"
                                 y3="1.821995"
                                 z3="1.931022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.145605"
                                 y3="2.962989"
                                 z3="0.637319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.026339"
                                 y3="1.423528"
                                 z3="0.832422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.402595"
                                 y3="-0.769815"
                                 z3="1.866061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.622512"
                                 y3="-2.93534"
                                 z3="0.997558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.029602"
                                 y3="-3.495374"
                                 z3="-0.650286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.354779"
                                 y3="-2.979881"
                                 z3="-0.264092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.514882"
                                 y3="-1.110262"
                                 z3="0.857926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.884349"
                                 y3="-1.874692"
                                 z3="-0.711133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.648141"
                                 y3="-0.111616"
                                 z3="-0.620936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.371649"
                                 y3="-1.595727"
                                 z3="-1.281808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.647305"
                                 y3="1.159424"
                                 z3="1.805896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.722467"
                                 y3="-1.684799"
                                 z3="-2.182837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.000676"
                                 y3="1.074483"
                                 z3="0.924129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.540443"
                                 y3="-0.349553"
                                 z3="-1.075878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O2/c1-11(2)13-15(3,4)10-16-14(17-13)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,15,16,13,14,6,5,12,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.409462 0.000000 2.476968 2.502478 0.000000 1.495976 2.668748 1.579519 0.000000 2.427047 4.199506 2.693893 1.547803 0.000000 2.585420 1.476624 1.567818 2.515781 3.913982 0.000000 3.272342 3.779853 1.547342 2.610876 3.048817 2.507254 0.000000 3.774239 3.205529 1.550788 2.565744 3.501615 2.529083 2.561207 0.000000 1.455176 1.480011 3.016264 2.434911 3.716037 2.410969 4.115362 4.066553 0.000000 2.830031 4.869341 4.016909 2.538984 1.549393 4.976502 4.521339 4.798944 3.996935 0.000000 3.840044 5.143580 3.247155 2.579468 1.549120 4.734707 3.489218 3.412339 4.971653 2.527244 0.000000 2.421983 2.495600 4.156895 3.745422 4.847553 3.224402 4.934474 5.364052 1.524851 5.003002 6.242333 0.000000 2.763598 3.720278 4.803001 4.245577 4.975515 4.115214 5.239256 6.197644 2.565770 4.966937 6.490040 1.415659 0.000000 3.728148 2.929140 5.054530 4.892388 6.141306 3.806288 5.895203 6.078154 2.534133 6.338687 7.455661 1.416918 2.447984 0.000000 4.170565 4.872868 6.085569 5.643246 6.335618 5.243616 6.392621 7.489608 3.859780 6.275622 7.859397 2.451553 1.413838 2.824193 0.000000 4.862852 4.299454 6.285167 6.143646 7.285613 5.004590 6.939399 7.390266 3.838701 7.407519 8.672439 2.453057 2.827157 1.412229 2.446003 0.000000 5.043593 5.110506 6.731475 6.462041 7.372436 5.622012 7.161036 8.016938 4.360314 7.384051 8.853153 2.836176 2.452155 2.450078 1.413972 1.414943 0.000000 2.120496 2.638865 2.193990 1.113949 2.178839 2.938469 3.514685 2.581698 2.539311 2.764434 2.836368 4.032551 4.756084 5.030216 6.158492 6.371701 6.853529 0.000000 2.647863 4.599555 2.919213 2.160683 1.108425 4.059891 2.723229 3.982046 4.071712 2.166910 2.174559 4.943518 4.827432 6.279973 6.090318 7.294186 7.217339 3.080131 0.000000 2.632273 2.124597 2.218339 3.001091 4.204212 1.107907 2.561656 3.462340 2.588274 5.214481 5.216351 2.899521 3.522869 3.522416 4.512914 4.512386 4.938739 3.668994 4.080241 0.000000 3.674921 2.060595 2.216454 3.442563 4.823488 1.102775 3.000861 2.583820 3.328799 5.965313 5.424484 4.043757 5.032338 4.318631 6.042847 5.462800 6.232054 3.704575 4.989803 1.804839 0.000000 3.903627 4.663252 2.214670 2.974330 2.911372 3.496000 1.103844 2.799085 4.919854 4.440030 2.918225 5.848072 6.073790 6.890904 7.263569 7.958242 8.126969 3.814073 2.553979 3.651098 3.942278 0.000000 4.127236 4.126022 2.190062 3.559013 4.143717 2.681124 1.107009 2.850514 4.729707 5.618089 4.462894 5.416678 5.798773 6.179922 6.831534 7.157086 7.452272 4.356505 3.813993 2.665700 2.788074 1.781339 0.000000 2.991697 3.964013 2.199512 2.804455 3.082580 2.796801 1.105643 3.524843 3.972458 4.374345 3.882840 4.518413 4.550976 5.572834 5.619681 6.473982 6.498770 3.866480 2.451282 2.433643 3.495222 1.791009 1.787593 0.000000 3.907305 2.874740 2.193566 2.827036 3.967177 2.705292 3.514246 1.106239 3.861862 5.019410 3.960129 5.233434 6.249574 5.799459 7.539543 7.170304 7.943342 2.422975 4.634590 3.785151 2.676530 3.852504 3.801299 4.365676 0.000000 4.603335 3.739608 2.195305 3.534444 4.443666 2.816592 2.749554 1.106718 4.801897 5.823335 4.287846 5.949906 6.801638 6.519593 8.005914 7.767075 8.438504 3.654795 4.754969 3.657201 2.466327 3.018039 2.592417 3.795693 1.788736 0.000000 4.245302 4.127741 2.221355 2.823442 3.288870 3.515240 2.914882 1.103018 4.772963 4.582465 2.728889 6.141760 6.862864 6.979357 8.205124 8.301801 8.849460 2.784973 3.845389 4.366374 3.671596 2.721178 3.351982 3.893680 1.788625 1.784292 0.000000 2.117439 2.043133 3.680320 2.825385 3.999622 3.263171 4.946510 4.451267 1.111562 3.969383 5.148279 2.195708 3.213667 2.956662 4.439556 4.257136 4.862583 2.502012 4.579818 3.638686 4.067603 5.633459 5.619197 4.904138 4.022007 5.294654 5.049220 0.000000 3.265444 4.919690 4.339685 2.824284 2.199684 5.259119 5.126621 4.844625 4.131496 1.107808 2.780788 5.287815 5.467215 6.514260 6.797523 7.663662 7.789100 2.590133 3.096168 5.679802 6.174767 5.057182 6.185638 5.150601 4.848306 5.932427 4.582328 3.820350 0.000000 3.821127 5.940407 4.864423 3.504378 2.194539 5.935362 5.124063 5.601131 5.059031 1.105798 2.759893 5.968882 5.761237 7.336854 6.991275 8.336048 8.189368 3.789949 2.503605 6.107707 6.915356 4.853000 6.229877 4.922943 5.921591 6.586488 5.233306 5.053776 1.787387 0.000000 2.436238 4.669471 4.259686 2.766479 2.201205 4.911994 4.770829 5.277280 3.534135 1.101735 3.499020 4.280009 4.069090 5.641384 5.315247 6.595658 6.461876 3.085212 2.523984 4.982459 5.974163 4.900721 5.835774 4.416708 5.441722 6.271946 5.265889 3.536991 1.789104 1.794412 0.000000 4.164929 5.137899 3.550707 2.821049 2.202430 4.956557 4.160949 3.349143 5.063998 2.832086 1.107185 6.465973 6.891494 7.588819 8.295799 8.882209 9.197141 2.626327 3.102764 5.621018 5.562141 3.703312 5.063243 4.685258 3.625583 4.302901 2.580584 5.031284 2.632769 3.188968 3.839355 0.000000 4.607621 6.159707 4.277222 3.525428 2.183707 5.753440 4.303240 4.491594 5.839944 2.696740 1.105494 7.027489 7.108625 8.308265 8.437594 9.468759 9.529771 3.808572 2.539898 6.137558 6.479645 3.594001 5.280675 4.552227 5.053686 5.314575 3.741256 5.984518 3.026633 2.463817 3.725473 1.784042 0.000000 4.257155 5.259488 3.010322 2.915547 2.225964 4.576771 2.955875 2.983929 5.340239 3.510744 1.103036 6.585310 6.884059 7.730008 8.225947 8.944472 9.167502 3.301111 2.520164 5.061535 5.108367 2.172622 3.779615 3.555374 3.762363 3.646096 2.203532 5.668185 3.833551 3.751046 4.381839 1.789437 1.781114 0.000000 2.378294 4.025969 4.564818 3.816122 4.239750 4.235384 4.854184 6.018256 2.764417 4.148097 5.783847 2.168573 1.093628 3.433680 2.186749 3.920680 3.447964 4.452264 3.990545 3.674244 5.261773 5.547096 5.560332 4.082703 6.193258 6.698546 6.536370 3.395626 4.789927 4.835131 3.222582 6.282148 6.288163 6.235159 0.000000 4.091753 2.627055 5.019687 5.002241 6.396046 3.685077 6.035773 5.796393 2.715367 6.684280 7.568268 2.172827 3.436160 1.095474 3.919486 2.183603 3.446177 4.958773 6.667586 3.668076 3.979606 7.032549 6.238642 5.909090 5.362147 6.178691 6.749439 2.960456 6.722460 7.741269 6.118445 7.572783 8.501006 7.792855 4.330366 0.000000 4.798347 5.823132 6.764051 6.259534 6.733501 6.067388 6.891367 8.232987 4.740242 6.583323 8.271604 3.442855 2.176873 3.920272 1.096084 3.440195 2.179358 6.862538 6.359105 5.265566 6.907774 7.684586 7.362840 6.003409 8.373423 8.759317 8.876794 5.315291 7.206770 7.156629 5.580076 8.799446 8.733800 8.659187 2.519154 5.015533 0.000000 5.842368 4.955076 7.080059 7.046690 8.266204 5.696217 7.773681 8.070861 4.709261 8.418051 9.607133 3.444388 3.923079 2.176034 3.440273 1.095932 2.180707 7.199668 8.310628 5.263581 5.986703 8.822041 7.892111 7.374853 7.774756 8.367234 9.034226 5.042917 8.613772 9.372713 7.631615 9.763367 10.444397 9.843461 5.016574 2.514574 4.347493 0.000000 6.108228 6.173615 7.775296 7.535462 8.401474 6.641785 8.123829 9.071880 5.456266 8.380372 9.895312 3.932202 3.445516 3.443422 2.181427 2.181893 1.096027 7.946566 8.190481 5.905715 7.199881 9.091938 8.364712 7.414435 9.011429 9.452799 9.915076 5.935411 8.810180 9.139091 7.424399 10.267806 10.542076 10.201511 4.355939 4.353376 2.512623 2.513813 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8832741 0.2750736 0.2389795</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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10731 NPrTT= 53724 LenC2= 9855 LenP2D= 32163.</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= 214 RedAO= T EigKep= 1.04D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39.</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">-733.860877844346</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.979785827690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118907983344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.217652424662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237866596972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.219264727536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001612302875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.223824613044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004559885508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.224176395842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351782798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.224194163090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017767248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.224197465731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003302640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.224391114880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193649149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.224391738364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000623484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.224391700147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.224391799244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.224391802427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.224391802792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.224391802858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.224391802849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-734.224391803</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.315051639350e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.283918437838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.531112562073e+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=269754607.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      159012 IEndB=      159012 NGot=  4160749568 MDV=  3895964042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3895964042 LenY=  3895917805</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=  23005 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">-4.83089581e-01 9.02498308e-02 -2.91500197e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022180336 -0.004509032 -0.022314020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002612730 0.011084346 0.026478257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021362205 0.006269412 -0.004223258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013577206 0.005496419 -0.004870697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001663433 -0.003464832 -0.001492607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005382745 0.004007643 -0.014157835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009487933 0.002483210 -0.004731354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002715302 0.012439008 0.005016649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025852353 -0.020234963 0.012749419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002840125 -0.006108514 0.001625722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011346708 -0.013351024 -0.000206973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016675091 -0.005251560 -0.002738027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003447791 0.001736774 -0.011474206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000521071 -0.000240154 0.009180843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001474842 0.001131208 -0.009641612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007740972 0.000443061 0.007232242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012520507 -0.000899425 -0.004913973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005014661 0.003256309 0.009932656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002454313 0.004590570 -0.006960227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002114613 -0.002509118 -0.011131634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001708227 0.003571513 0.004901441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007321135 -0.004064253 0.001325255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001342837 0.006975605 -0.000968546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004413758 -0.003739071 -0.004146603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001468965 -0.000721427 0.006889324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001456038 0.007261077 -0.001741845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004678047 -0.005888101 -0.001637154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000814911 0.003084033 0.012906688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001102898 -0.000660524 0.007900178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005324155 -0.003866710 -0.002322718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005788300 0.000407086 0.000055229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001115625 0.002995282 0.005678574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002656550 -0.006887843 -0.000564961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494850 0.008674359 -0.002633750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006640440 -0.002049541 -0.000844807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002991841 -0.000153272 0.006515076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001062248 -0.000069343 -0.006638162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005059463 -0.000526816 0.004299173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006479417 -0.000711392 -0.002331753</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026478257</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007821559</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244630305291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244664571971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034266680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244664377063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000194908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244664741308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244664759501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244664761427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244664761456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244664761457</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">-734.244664761</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.303948123905e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.248093617577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.514027178818e+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=269754607.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      159012 IEndB=      159012 NGot=  4160749568 MDV=  3895964042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3895964042 LenY=  3895917805</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.303948123905D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4623.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T06:51:32.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.275266 -0.212673 0.397524 -0.063069 -0.079985 -0.451323 -0.801267 -0.792630 -0.181026 -0.744946 -0.755852 0.491737 -0.370638 -0.431788 -0.246173 -0.234862 -0.241667 0.202127 0.232976 0.218640 0.233836 0.225412 0.220034 0.230023 0.231463 0.208539 0.252633 0.223709 0.201597 0.212520 0.254924 0.222361 0.221421 0.219331 0.248181 0.239833 0.230015 0.231485 0.232844</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13238 0.85932 0.93984 0.94359 0.96456 1.27451 1.17378 0.20597 0.45323 0.36499 1.13243 0.85930 0.94909 0.90467 1.26446 1.01469 1.12314 0.44528 0.21322 0.34774 1.17441 0.81394 0.72908 0.47140 0.85585 0.84258 0.86072 -0.02357 0.00518 -0.10075 1.17453 0.81388 0.74106 0.60285 0.70266 0.88054 0.93124 -0.02586 0.04446 0.15372 1.17433 0.81411 0.72402 0.57422 0.85199 0.85517 0.90745 0.02290 0.01811 0.15107 1.17444 0.81403 0.74071 0.66330 0.86712 0.88992 0.81848 0.10371 0.18594 0.16868 1.17424 0.81426 0.72223 0.72513 0.92167 0.91752 0.87087 0.24652 0.23772 0.14897 1.17425 0.81424 0.72272 0.72619 0.90157 0.90478 0.90195 0.21127 0.22498 0.20273 1.17457 0.81381 0.75714 0.59325 0.84714 0.75361 0.87845 0.03478 0.10160 0.15081 1.17426 0.81428 0.72368 0.70586 0.93357 0.86128 0.90773 0.24392 0.14609 0.20916 1.17426 0.81431 0.72387 0.70208 0.86550 0.92285 0.91530 0.14983 0.22967 0.22742 1.17439 0.81395 0.75773 0.40959 0.88981 0.83749 0.86427 -0.11675 0.05864 -0.04159 1.17439 0.81403 0.75251 0.56073 0.93043 0.82334 0.85588 0.11047 0.22267 0.15894 1.17439 0.81406 0.75267 0.55262 0.90678 0.82942 0.87498 0.02561 0.20480 0.23261 1.17442 0.81414 0.75473 0.52071 0.90649 0.82509 0.87160 -0.02367 0.18612 0.18834 1.17442 0.81415 0.75514 0.51951 0.91916 0.82548 0.85914 0.08184 0.18258 0.09189 1.17443 0.81417 0.75607 0.53143 0.92787 0.81581 0.85644 0.13592 0.13413 0.09284 0.51532 0.29126 0.51663 0.26459 0.51403 0.25710 0.51666 0.26242 0.51310 0.26958 0.51050 0.27528 0.50975 0.25726 0.50946 0.25464 0.51073 0.27845 0.51446 0.24671 0.51581 0.25491 0.51033 0.29126 0.51139 0.28005 0.50916 0.23966 0.50997 0.28044 0.51072 0.27157 0.51489 0.26900 0.51303 0.21618 0.51335 0.23049 0.51618 0.25920 0.51620 0.25811 0.51609 0.25715</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.312172 -0.254020 0.371150 -0.019096 -0.093365 -0.426344 -0.779131 -0.784686 -0.105155 -0.719829 -0.725079 0.352465 -0.403391 -0.367921 -0.217971 -0.223303 -0.239104 0.193420 0.218788 0.228877 0.220919 0.217324 0.214217 0.232987 0.235904 0.210818 0.238836 0.229280 0.198409 0.208567 0.251178 0.209589 0.217712 0.216106 0.270790 0.256159 0.224619 0.225692 0.226759</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">-4.89402322e-01 1.00454460e-01 -2.67492530e-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">-1.2439 0.2553 -0.6799</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4404</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.6803 -103.0727 -103.6001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4839 -0.8078 0.6355</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7707 -2.6217 -3.1491 0.4839 -0.8078 0.6355</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">85.4953 18.7637 2.7434 9.7616 6.9740 -7.5212 21.5403 -7.9491 -4.3573 11.6744</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4568.9004 -1249.9680 -598.2118 68.2694 -24.3282 -0.9541 -84.5665 -1.9213 -91.6381 -1024.4721 -884.9579 -305.0600 24.9835 6.0707 0.0349</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">-734.2446648</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.146E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.962E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.2903969,-1.9491484,-2.3412485,0.3597322,-0.6005826,0.472455</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4894023 0.1004545 -0.2674925</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.47171163"
                        y3="-0.71835304"
                        z3="-0.06175837">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000026032 -0.000039405 -0.000009057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001671 -0.000047046 0.000008680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002921 -0.000019452 0.000004634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000038522 0.000045359 0.000000394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001453 0.000017868 -0.000000352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000015120 0.000022668 -0.000026329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000666 0.000000211 0.000004410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000972 -0.000005519 -0.000000439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017330 0.000065495 0.000057576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000011 -0.000004256 0.000007744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013095 0.000000062 -0.000001251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006380 -0.000090914 -0.000072015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010670 0.000053879 0.000047220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000026831 0.000032236 0.000013978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000033021 0.000003246 0.000008038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017978 0.000016171 0.000029259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017968 -0.000024564 -0.000029222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005203 -0.000005232 -0.000004727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002430 -0.000004718 0.000000135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003736 -0.000002029 -0.000003119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001035 -0.000001383 -0.000004252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005122 0.000003922 -0.000003436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000846 -0.000003231 -0.000008619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003398 -0.000000210 0.000000034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002626 0.000005410 -0.000003331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001474 0.000002115 -0.000004485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003748 0.000005830 -0.000000722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000020748 0.000003106 -0.000007141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000681 0.000001296 -0.000001193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001085 -0.000001357 0.000000505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005287 0.000000235 -0.000000319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001775 0.000001360 -0.000003581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002042 0.000000394 -0.000002471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003928 -0.000002067 -0.000001088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000010381 -0.000011167 0.000002652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000281 -0.000008892 -0.000004569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003773 -0.000000858 0.000003297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001924 -0.000003127 0.000000213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002228 -0.000005438 0.000002950</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.06339131"
                        y3="1.17287799"
                        z3="1.33194808"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.00729451"
                        y3="1.22516011"
                        z3="-0.07230415"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.87580936"
                        y3="-0.31368042"
                        z3="0.25869928"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.78394803"
                        y3="-1.32070878"
                        z3="-0.48753891"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59540864"
                        y3="1.8510389"
                        z3="0.19770867"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.35486236"
                        y3="1.50297887"
                        z3="-1.55428956"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.02869137"
                        y3="1.89093902"
                        z3="0.88604339"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.46454119"
                        y3="-0.19066522"
                        z3="0.91931925"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42048832"
                        y3="-2.77043558"
                        z3="-0.07911762"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.29137229"
                        y3="-1.07774859"
                        z3="-0.22597677"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.86800427"
                        y3="-0.22558802"
                        z3="0.32413726"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.17265049"
                        y3="-1.02459252"
                        z3="-0.80407965"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8944329"
                        y3="0.52820857"
                        z3="0.94533902"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4933014"
                        y3="-1.06674694"
                        z3="-1.30711228"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.212964"
                        y3="0.484984"
                        z3="0.44135776"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.51687809"
                        y3="-0.31494245"
                        z3="-0.6855045"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.02452695"
                        y3="-0.44070781"
                        z3="1.35534422"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.5895155"
                        y3="-1.21005591"
                        z3="-1.57315339"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.04526416"
                        y3="1.78159995"
                        z3="-0.70349824"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.68346235"
                        y3="2.90636818"
                        z3="0.50534373"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.38800326"
                        y3="1.20490522"
                        z3="-1.80377635"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.26187961"
                        y3="2.58472174"
                        z3="-1.77028772"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.66510193"
                        y3="0.96338319"
                        z3="-2.22920694"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.67227785"
                        y3="1.82199475"
                        z3="1.9310223"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.14560522"
                        y3="2.96298896"
                        z3="0.63731854"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.02633886"
                        y3="1.42352777"
                        z3="0.832422"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.40259539"
                        y3="-0.76981502"
                        z3="1.86606071"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.62251197"
                        y3="-2.93534048"
                        z3="0.99755849"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.02960246"
                        y3="-3.49537356"
                        z3="-0.65028586"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.35477878"
                        y3="-2.97988081"
                        z3="-0.26409184"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.51488174"
                        y3="-1.11026223"
                        z3="0.85792634"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.8843487"
                        y3="-1.87469236"
                        z3="-0.71113293"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.64814118"
                        y3="-0.11161613"
                        z3="-0.62093577"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.37164876"
                        y3="-1.59572653"
                        z3="-1.28180817"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.64730476"
                        y3="1.15942358"
                        z3="1.80589633"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.72246728"
                        y3="-1.68479853"
                        z3="-2.18283736"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.00067594"
                        y3="1.07448322"
                        z3="0.92412878"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.54044293"
                        y3="-0.34955307"
                        z3="-1.0758778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22O2/c1-11(2)13-15(3,4)10-16-14(17-13)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,15,16,13,14,6,5,12,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/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">000091198</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H22O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.47171"
                        y3="-0.71835"
                        z3="-0.06176"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.06339"
                        y3="1.17288"
                        z3="1.33195"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.0073"
                        y3="1.22516"
                        z3="-0.0723"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.87581"
                        y3="-0.31368"
                        z3="0.2587"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.78395"
                        y3="-1.32071"
                        z3="-0.48754"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59541"
                        y3="1.85104"
                        z3="0.19771"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.35486"
                        y3="1.50298"
                        z3="-1.55429"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.02869"
                        y3="1.89094"
                        z3="0.88604"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.46454"
                        y3="-0.19067"
                        z3="0.91932"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42049"
                        y3="-2.77044"
                        z3="-0.07912"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.29137"
                        y3="-1.07775"
                        z3="-0.22598"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8680"
                        y3="-0.22559"
                        z3="0.32414"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.17265"
                        y3="-1.02459"
                        z3="-0.80408"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89443"
                        y3="0.52821"
                        z3="0.94534"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4933"
                        y3="-1.06675"
                        z3="-1.30711"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.21296"
                        y3="0.48498"
                        z3="0.44136"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.51688"
                        y3="-0.31494"
                        z3="-0.68551"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.02453"
                        y3="-0.44071"
                        z3="1.35534"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.58952"
                        y3="-1.21006"
                        z3="-1.57315"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.04526"
                        y3="1.7816"
                        z3="-0.7035"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.68346"
                        y3="2.90637"
                        z3="0.50534"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.3880"
                        y3="1.20491"
                        z3="-1.80378"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.26188"
                        y3="2.58472"
                        z3="-1.77029"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.6651"
                        y3="0.96338"
                        z3="-2.22921"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.67228"
                        y3="1.8220"
                        z3="1.93102"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.14561"
                        y3="2.96299"
                        z3="0.63732"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.02634"
                        y3="1.42353"
                        z3="0.83242"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.4026"
                        y3="-0.76982"
                        z3="1.86606"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.62251"
                        y3="-2.93534"
                        z3="0.99756"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.0296"
                        y3="-3.49537"
                        z3="-0.65029"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.35478"
                        y3="-2.97988"
                        z3="-0.26409"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.51488"
                        y3="-1.11026"
                        z3="0.85793"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.88435"
                        y3="-1.87469"
                        z3="-0.71113"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.64814"
                        y3="-0.11162"
                        z3="-0.62094"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.37165"
                        y3="-1.59573"
                        z3="-1.28181"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.64731"
                        y3="1.15942"
                        z3="1.8059"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.72247"
                        y3="-1.6848"
                        z3="-2.18284"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.00068"
                        y3="1.07448"
                        z3="0.92413"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.54044"
                        y3="-0.34955"
                        z3="-1.07588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H22O2/c1-11(2)13-15(3,4)10-16-14(17-13)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,15,16,13,14,6,5,12,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/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-22002.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=000091198-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">000091198</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000301 0.000068 0.051913 0.014567</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">-7.169769e-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">1269.4269828586</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.471712"
                                 y3="-0.718353"
                                 z3="-0.061758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.063391"
                                 y3="1.172878"
                                 z3="1.331948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.007295"
                                 y3="1.22516"
                                 z3="-0.072304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.875809"
                                 y3="-0.31368"
                                 z3="0.258699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.783948"
                                 y3="-1.320709"
                                 z3="-0.487539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.595409"
                                 y3="1.851039"
                                 z3="0.197709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.354862"
                                 y3="1.502979"
                                 z3="-1.55429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.028691"
                                 y3="1.890939"
                                 z3="0.886043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.464541"
                                 y3="-0.190665"
                                 z3="0.919319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.420488"
                                 y3="-2.770436"
                                 z3="-0.079118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.291372"
                                 y3="-1.077749"
                                 z3="-0.225977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.868004"
                                 y3="-0.225588"
                                 z3="0.324137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.17265"
                                 y3="-1.024593"
                                 z3="-0.80408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.894433"
                                 y3="0.528209"
                                 z3="0.945339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.493301"
                                 y3="-1.066747"
                                 z3="-1.307112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.212964"
                                 y3="0.484984"
                                 z3="0.441358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.516878"
                                 y3="-0.314942"
                                 z3="-0.685505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.024527"
                                 y3="-0.440708"
                                 z3="1.355344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.589516"
                                 y3="-1.210056"
                                 z3="-1.573153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.045264"
                                 y3="1.7816"
                                 z3="-0.703498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.683462"
                                 y3="2.906368"
                                 z3="0.505344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.388003"
                                 y3="1.204905"
                                 z3="-1.803776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.26188"
                                 y3="2.584722"
                                 z3="-1.770288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.665102"
                                 y3="0.963383"
                                 z3="-2.229207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.672278"
                                 y3="1.821995"
                                 z3="1.931022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.145605"
                                 y3="2.962989"
                                 z3="0.637319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.026339"
                                 y3="1.423528"
                                 z3="0.832422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.402595"
                                 y3="-0.769815"
                                 z3="1.866061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.622512"
                                 y3="-2.93534"
                                 z3="0.997558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.029602"
                                 y3="-3.495374"
                                 z3="-0.650286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.354779"
                                 y3="-2.979881"
                                 z3="-0.264092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.514882"
                                 y3="-1.110262"
                                 z3="0.857926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.884349"
                                 y3="-1.874692"
                                 z3="-0.711133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.648141"
                                 y3="-0.111616"
                                 z3="-0.620936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.371649"
                                 y3="-1.595727"
                                 z3="-1.281808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.647305"
                                 y3="1.159424"
                                 z3="1.805896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.722467"
                                 y3="-1.684799"
                                 z3="-2.182837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.000676"
                                 y3="1.074483"
                                 z3="0.924129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.540443"
                                 y3="-0.349553"
                                 z3="-1.075878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O2/c1-11(2)13-15(3,4)10-16-14(17-13)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,15,16,13,14,6,5,12,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.409462 0.000000 2.476968 2.502478 0.000000 1.495975 2.668748 1.579519 0.000000 2.427047 4.199506 2.693893 1.547803 0.000000 2.585421 1.476624 1.567818 2.515781 3.913982 0.000000 3.272342 3.779852 1.547342 2.610875 3.048817 2.507254 0.000000 3.774238 3.205529 1.550787 2.565744 3.501615 2.529082 2.561207 0.000000 1.455176 1.480011 3.016264 2.434911 3.716037 2.410969 4.115362 4.066553 0.000000 2.830031 4.869342 4.016910 2.538985 1.549393 4.976503 4.521340 4.798944 3.996935 0.000000 3.840044 5.143580 3.247155 2.579468 1.549120 4.734707 3.489218 3.412339 4.971653 2.527244 0.000000 2.421983 2.495600 4.156895 3.745421 4.847553 3.224402 4.934474 5.364051 1.524851 5.003002 6.242333 0.000000 2.763598 3.720278 4.803002 4.245576 4.975515 4.115215 5.239256 6.197644 2.565770 4.966936 6.490039 1.415659 0.000000 3.728149 2.929140 5.054530 4.892388 6.141307 3.806288 5.895203 6.078153 2.534133 6.338687 7.455661 1.416919 2.447985 0.000000 4.170565 4.872868 6.085569 5.643245 6.335618 5.243616 6.392621 7.489607 3.859780 6.275622 7.859396 2.451553 1.413838 2.824192 0.000000 4.862853 4.299454 6.285168 6.143646 7.285613 5.004590 6.939399 7.390265 3.838701 7.407519 8.672439 2.453057 2.827158 1.412228 2.446003 0.000000 5.043593 5.110506 6.731476 6.462041 7.372436 5.622012 7.161036 8.016937 4.360314 7.384051 8.853152 2.836176 2.452156 2.450078 1.413972 1.414944 0.000000 2.120495 2.638865 2.193990 1.113949 2.178839 2.938469 3.514685 2.581698 2.539311 2.764435 2.836368 4.032550 4.756083 5.030216 6.158492 6.371701 6.853529 0.000000 2.647863 4.599555 2.919213 2.160683 1.108425 4.059891 2.723229 3.982046 4.071712 2.166910 2.174558 4.943518 4.827431 6.279973 6.090318 7.294186 7.217339 3.080130 0.000000 2.632273 2.124597 2.218339 3.001090 4.204212 1.107907 2.561656 3.462340 2.588273 5.214481 5.216351 2.899520 3.522869 3.522416 4.512914 4.512386 4.938739 3.668994 4.080242 0.000000 3.674921 2.060595 2.216455 3.442562 4.823488 1.102775 3.000862 2.583820 3.328799 5.965313 5.424485 4.043756 5.032338 4.318630 6.042846 5.462800 6.232054 3.704575 4.989803 1.804839 0.000000 3.903627 4.663251 2.214669 2.974329 2.911372 3.496000 1.103844 2.799084 4.919853 4.440030 2.918225 5.848071 6.073789 6.890904 7.263568 7.958242 8.126968 3.814072 2.553978 3.651097 3.942278 0.000000 4.127236 4.126022 2.190062 3.559013 4.143717 2.681124 1.107009 2.850514 4.729707 5.618090 4.462895 5.416678 5.798773 6.179922 6.831535 7.157086 7.452273 4.356505 3.813994 2.665701 2.788075 1.781339 0.000000 2.991697 3.964013 2.199512 2.804454 3.082580 2.796801 1.105643 3.524843 3.972458 4.374345 3.882840 4.518413 4.550975 5.572834 5.619680 6.473982 6.498770 3.866480 2.451282 2.433643 3.495222 1.791009 1.787594 0.000000 3.907305 2.874740 2.193565 2.827036 3.967177 2.705292 3.514246 1.106239 3.861862 5.019411 3.960129 5.233434 6.249574 5.799459 7.539543 7.170304 7.943342 2.422976 4.634590 3.785150 2.676530 3.852503 3.801299 4.365676 0.000000 4.603335 3.739607 2.195305 3.534444 4.443666 2.816592 2.749555 1.106718 4.801897 5.823336 4.287846 5.949906 6.801638 6.519593 8.005914 7.767075 8.438503 3.654795 4.754969 3.657200 2.466328 3.018039 2.592417 3.795693 1.788735 0.000000 4.245302 4.127741 2.221355 2.823443 3.288870 3.515239 2.914883 1.103018 4.772963 4.582466 2.728889 6.141760 6.862864 6.979358 8.205124 8.301802 8.849460 2.784973 3.845389 4.366373 3.671597 2.721178 3.351982 3.893680 1.788625 1.784292 0.000000 2.117439 2.043133 3.680320 2.825384 3.999622 3.263171 4.946510 4.451266 1.111563 3.969383 5.148279 2.195709 3.213668 2.956662 4.439556 4.257136 4.862584 2.502012 4.579818 3.638686 4.067603 5.633459 5.619197 4.904138 4.022007 5.294654 5.049220 0.000000 3.265444 4.919690 4.339684 2.824284 2.199684 5.259119 5.126621 4.844624 4.131496 1.107808 2.780787 5.287815 5.467214 6.514260 6.797523 7.663661 7.789100 2.590132 3.096167 5.679801 6.174767 5.057181 6.185638 5.150601 4.848306 5.932426 4.582328 3.820349 0.000000 3.821127 5.940407 4.864424 3.504379 2.194539 5.935362 5.124064 5.601132 5.059031 1.105797 2.759894 5.968881 5.761236 7.336854 6.991274 8.336048 8.189368 3.789949 2.503605 6.107707 6.915356 4.853000 6.229877 4.922943 5.921591 6.586489 5.233307 5.053776 1.787386 0.000000 2.436238 4.669471 4.259687 2.766480 2.201205 4.911995 4.770829 5.277280 3.534135 1.101734 3.499019 4.280009 4.069090 5.641385 5.315247 6.595659 6.461876 3.085212 2.523984 4.982459 5.974163 4.900720 5.835775 4.416708 5.441722 6.271946 5.265889 3.536991 1.789104 1.794411 0.000000 4.164929 5.137899 3.550706 2.821050 2.202430 4.956557 4.160950 3.349143 5.063999 2.832087 1.107185 6.465973 6.891494 7.588819 8.295799 8.882209 9.197141 2.626327 3.102763 5.621018 5.562141 3.703311 5.063243 4.685258 3.625583 4.302901 2.580585 5.031284 2.632769 3.188968 3.839355 0.000000 4.607621 6.159707 4.277222 3.525428 2.183707 5.753440 4.303241 4.491594 5.839944 2.696741 1.105494 7.027489 7.108625 8.308266 8.437594 9.468760 9.529772 3.808572 2.539897 6.137558 6.479645 3.594000 5.280675 4.552227 5.053685 5.314575 3.741256 5.984518 3.026633 2.463818 3.725473 1.784042 0.000000 4.257155 5.259488 3.010321 2.915547 2.225964 4.576771 2.955875 2.983929 5.340239 3.510745 1.103037 6.585309 6.884058 7.730008 8.225946 8.944472 9.167502 3.301111 2.520164 5.061535 5.108367 2.172622 3.779615 3.555373 3.762363 3.646096 2.203532 5.668184 3.833551 3.751046 4.381839 1.789437 1.781114 0.000000 2.378295 4.025970 4.564818 3.816122 4.239751 4.235385 4.854185 6.018256 2.764418 4.148097 5.783847 2.168573 1.093627 3.433680 2.186748 3.920680 3.447964 4.452264 3.990545 3.674245 5.261773 5.547096 5.560333 4.082703 6.193258 6.698546 6.536371 3.395626 4.789926 4.835131 3.222582 6.282148 6.288164 6.235159 0.000000 4.091753 2.627055 5.019687 5.002241 6.396047 3.685077 6.035773 5.796393 2.715367 6.684280 7.568269 2.172827 3.436161 1.095474 3.919485 2.183603 3.446177 4.958773 6.667586 3.668076 3.979605 7.032549 6.238643 5.909090 5.362147 6.178691 6.749439 2.960457 6.722460 7.741269 6.118445 7.572783 8.501006 7.792855 4.330366 0.000000 4.798347 5.823132 6.764051 6.259533 6.733501 6.067388 6.891366 8.232986 4.740242 6.583323 8.271604 3.442855 2.176873 3.920272 1.096084 3.440195 2.179358 6.862538 6.359106 5.265566 6.907774 7.684586 7.362840 6.003409 8.373422 8.759317 8.876794 5.315291 7.206769 7.156628 5.580076 8.799446 8.733799 8.659187 2.519153 5.015533 0.000000 5.842368 4.955076 7.080059 7.046690 8.266204 5.696217 7.773681 8.070860 4.709261 8.418051 9.607133 3.444388 3.923080 2.176034 3.440273 1.095932 2.180707 7.199669 8.310629 5.263582 5.986703 8.822041 7.892112 7.374854 7.774756 8.367234 9.034226 5.042918 8.613772 9.372713 7.631615 9.763367 10.444397 9.843461 5.016574 2.514574 4.347493 0.000000 6.108229 6.173615 7.775296 7.535461 8.401474 6.641785 8.123829 9.071879 5.456266 8.380372 9.895311 3.932203 3.445516 3.443422 2.181428 2.181893 1.096027 7.946567 8.190481 5.905715 7.199880 9.091937 8.364713 7.414435 9.011429 9.452799 9.915077 5.935411 8.810180 9.139091 7.424400 10.267806 10.542076 10.201511 4.355939 4.353376 2.512623 2.513813 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H22O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.263723"
                                 y3="0.693059"
                                 z3="-0.133818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.263627"
                                 y3="-1.50654"
                                 z3="-0.963982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.802256"
                                 y3="-1.17104"
                                 z3="0.407865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.669545"
                                 y3="0.220055"
                                 z3="-0.328426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.573537"
                                 y3="1.393912"
                                 z3="0.119406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.392282"
                                 y3="-1.85011"
                                 z3="0.313578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.14511"
                                 y3="-1.035723"
                                 z3="1.910666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.827994"
                                 y3="-2.069275"
                                 z3="-0.331036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.668308"
                                 y3="-0.083171"
                                 z3="-0.93776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.209259"
                                 y3="2.677676"
                                 z3="-0.667913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.082231"
                                 y3="1.092782"
                                 z3="-0.062066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.073878"
                                 y3="0.10844"
                                 z3="-0.378451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.383667"
                                 y3="1.182712"
                                 z3="0.489917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.096983"
                                 y3="-0.788055"
                                 z3="-0.774951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.706117"
                                 y3="1.356495"
                                 z3="0.95881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.417319"
                                 y3="-0.612978"
                                 z3="-0.305428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.726372"
                                 y3="0.461815"
                                 z3="0.561389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.821868"
                                 y3="0.045297"
                                 z3="-1.417986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.375512"
                                 y3="1.581328"
                                 z3="1.193774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.251619"
                                 y3="-1.540439"
                                 z3="1.16031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.483028"
                                 y3="-2.949102"
                                 z3="0.303918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.176919"
                                 y3="-0.678659"
                                 z3="2.072984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.053049"
                                 y3="-2.018581"
                                 z3="2.411649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.452183"
                                 y3="-0.334998"
                                 z3="2.411945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.475101"
                                 y3="-2.287154"
                                 z3="-1.356589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.945699"
                                 y3="-3.033419"
                                 z3="0.199431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.824728"
                                 y3="-1.60242"
                                 z3="-0.403266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.603973"
                                 y3="0.217691"
                                 z3="-2.005896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.414761"
                                 y3="2.54492"
                                 z3="-1.748368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.81527"
                                 y3="3.531813"
                                 z3="-0.312964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.142593"
                                 y3="2.926849"
                                 z3="-0.54978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.309448"
                                 y3="0.830688"
                                 z3="-1.113512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.672293"
                                 y3="1.992862"
                                 z3="0.19052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.439119"
                                 y3="0.270823"
                                 z3="0.581133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.585209"
                                 y3="1.863935"
                                 z3="0.797197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.8459"
                                 y3="-1.62838"
                                 z3="-1.43136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.939271"
                                 y3="2.188307"
                                 z3="1.633441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.202442"
                                 y3="-1.313214"
                                 z3="-0.612543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.751337"
                                 y3="0.598507"
                                 z3="0.924758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O2/c1-11(2)13-15(3,4)10-16-14(17-13)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,15,16,13,14,6,5,12,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8832740 0.2750736 0.2389795</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= 10731 NPrTT= 53724 LenC2= 9855 LenP2D= 32163.</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= 214 RedAO= T EigKep= 1.04D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39.</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">-733.907439870887</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.015399607018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107959736131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.235008636456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219609029438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.237819760711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002811124255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.243996871089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006177110378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244421278761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000424407673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244444350363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023071602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244448691949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004341586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244769990184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000321298235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244770582120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000591936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244770549692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244770640299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244770645171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244770645591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244770645630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.244770645621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-734.244770646</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.303943078726e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.248093312426e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.514027251049e+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=269754539.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158944 IEndB=      158944 NGot=   402653184 MDV=   137867726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137867726 LenY=   137821489</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=  23005 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652576 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=269606954.</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= 23005 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.47D+02 6.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 4.94D+01 1.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.14D-01 4.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 3.44D-05 6.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 7.05D-09 8.83D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 5.18D-13 6.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 4.26D-16 2.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 530 with 120 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 162.83 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">206.274 -1.948 154.199 6.275 13.274 128.029</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">314.213 -8.804 270.200 16.412 50.071 233.894</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">PT2874.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T07:03:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.76686 -18.76299 -9.99470 -9.94796 -9.93571 -9.91654 -9.90961 -9.90466 -9.90337 -9.90283 -9.90246 -9.90062 -9.89960 -9.88594 -9.88464 -9.88244 -9.87561 -0.97102 -0.90058 -0.77430 -0.75052 -0.71140 -0.68792 -0.66950 -0.63026 -0.62075 -0.61044 -0.60784 -0.56775 -0.54009 -0.52682 -0.50974 -0.47674 -0.46281 -0.45642 -0.43882 -0.41826 -0.41217 -0.40243 -0.39145 -0.38142 -0.37516 -0.37158 -0.36687 -0.36046 -0.35109 -0.34463 -0.34013 -0.33458 -0.32210 -0.31769 -0.31524 -0.30509 -0.30090 -0.29455 -0.29289 -0.28949 -0.28319 -0.27884 -0.24684 -0.22833 -0.22060 -0.21808 -0.20087</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.03870 -0.03293 0.05297 0.06091 0.07574 0.09185 0.09733 0.10316 0.10661 0.11156 0.11838 0.12235 0.12605 0.13126 0.13417 0.13604 0.14274 0.14922 0.14992 0.15624 0.15801 0.16478 0.16839 0.17188 0.17653 0.17883 0.18075 0.18682 0.19418 0.20123 0.21124 0.21290 0.21753 0.22322 0.22734 0.23250 0.24424 0.25631 0.26214 0.27114 0.27529 0.28197 0.28373 0.29065 0.29999 0.30666 0.32048 0.32860 0.33112 0.33396 0.34227 0.34772 0.35529 0.36304 0.36549 0.36771 0.37619 0.37806 0.38497 0.39316 0.40617 0.40929 0.41303 0.41466 0.42405 0.43148 0.43672 0.45135 0.45376 0.45891 0.47516 0.48323 0.49868 0.51270 0.52227 0.52776 0.53842 0.55281 0.56248 0.60210 0.61145 0.62405 0.63664 0.65148 0.65927 0.67687 0.72206 0.73744 0.77386 0.79089 0.82702 0.86679 0.87810 0.90202 0.90395 0.91512 0.92883 0.95294 0.97071 0.97346 0.99597 1.00776 1.01210 1.01627 1.03543 1.04337 1.05479 1.06126 1.08082 1.09789 1.12020 1.13120 1.13372 1.14209 1.15266 1.15468 1.17842 1.18285 1.20260 1.21978 1.23719 1.25755 1.28348 1.28902 1.30027 1.32568 1.33737 1.36274 1.45361 1.49642 1.57801 1.67794 1.89824 22.31992 22.46247 22.52842 22.55513 22.56259 22.58474 22.61444 22.63347 22.64827 22.65896 22.67000 22.68542 22.69788 22.71507 22.78240 41.52926 41.60243</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.312087 -0.254044 0.370744 -0.019346 -0.093588 -0.426279 -0.779007 -0.784603 -0.105243 -0.719700 -0.724934 0.352397 -0.403476 -0.367737 -0.217917 -0.223344 -0.239102 0.193569 0.218905 0.228965 0.220924 0.217352 0.214251 0.233001 0.235913 0.210829 0.238854 0.229251 0.198373 0.208547 0.251138 0.209577 0.217681 0.216114 0.270922 0.256041 0.224609 0.225692 0.226757</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.312087 -0.254044 0.370744 0.174223 0.125317 0.023610 -0.114403 -0.099007 0.124008 -0.061642 -0.081562 0.352397 -0.132554 -0.111696 0.006691 0.002348 -0.012345</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">-4.88450452e-01 -2.29154779e-02 2.85786648e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06273953e+02 -1.94815377e+00 1.54198572e+02 6.27477782e+00 1.32736856e+01 1.28028562e+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">-0.0008 -0.0006 0.0005 3.3679 7.2747 14.8012 26.4524 39.9936 80.7763</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">26.0202 39.5504 80.7600 86.5655 103.4980 153.8496 189.9312 204.7976 209.7150 242.1831 246.3061 256.7537 268.2070 274.8757 298.1711 309.2383 352.4075 369.0387 401.2023 408.5870 416.2218 437.2025 449.5649 496.7557 520.6432 552.1363 614.4609 628.9095 665.3496 705.4963 741.1072 760.1728 837.0609 851.5988 860.6230 880.6292 889.0267 912.2313 924.2227 926.0247 939.1743 940.5972 942.5660 958.2421 976.6867 983.8731 989.7630 992.4546 998.7455 1018.1310 1024.6653 1042.4024 1082.1482 1117.3566 1140.5686 1170.9208 1180.7670 1182.5903 1191.4664 1203.7502 1210.7611 1218.7537 1255.9035 1269.2863 1296.8498 1303.3892 1306.7896 1317.6968 1336.3671 1351.6086 1355.1742 1374.6636 1378.9855 1384.7118 1392.8757 1401.4770 1434.8752 1457.1287 1463.8964 1468.5328 1471.5678 1477.5897 1480.7332 1481.6284 1486.5688 1492.2698 1497.7201 1593.6687 1614.8580 2937.2936 2948.8189 2972.9174 2973.7371 2977.2708 2978.5206 2986.2856 2993.9835 3059.8970 3061.2614 3066.0270 3069.5058 3077.8923 3082.4930 3087.2159 3095.2526 3103.9267 3122.3113 3133.3028 3147.7957 3160.1390 3173.2955</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">3.6570 3.7832 3.9432 3.1437 2.8508 3.5013 1.9201 1.6481 2.1258 1.7948 1.1142 2.2108 2.0530 1.3535 2.5615 2.4244 2.8498 2.4923 2.8075 2.8321 2.4117 4.0270 3.1619 3.3110 3.6620 4.3698 6.3647 5.0097 4.9918 2.0596 1.7747 3.0507 2.8390 2.8650 1.2753 3.2858 2.5748 2.0707 1.9932 1.5790 1.5972 2.0643 1.8958 1.6314 1.6263 1.3805 4.9545 2.1191 1.3533 1.4589 2.5075 4.1980 1.5848 2.2304 2.1633 1.0528 1.7004 1.2225 2.1240 1.9715 2.2821 2.7907 1.3210 1.3523 1.5543 1.2952 1.3244 1.2917 1.3489 1.2681 1.4443 1.2124 1.2068 7.9439 1.2198 1.1998 2.2058 1.0762 1.0507 1.0544 1.0506 1.0533 2.3157 1.0518 1.0524 1.0552 1.0543 6.3622 6.1047 1.0834 1.0842 1.0381 1.0366 1.0377 1.0389 1.0617 1.0820 1.0988 1.0990 1.0989 1.0981 1.1008 1.1007 1.0986 1.0965 1.0978 1.0847 1.0888 1.0937 1.0980 1.0969</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0015 0.0035 0.0152 0.0139 0.0180 0.0488 0.0408 0.0407 0.0551 0.0620 0.0398 0.0859 0.0870 0.0603 0.1342 0.1366 0.2085 0.2000 0.2663 0.2786 0.2462 0.4535 0.3765 0.4814 0.5849 0.7849 1.4159 1.1675 1.3020 0.6040 0.5743 1.0386 1.1720 1.2242 0.5565 1.5013 1.1990 1.0152 1.0031 0.7978 0.8301 1.0761 0.9924 0.8826 0.9140 0.7874 2.8596 1.2298 0.7953 0.8910 1.5511 2.6876 1.0934 1.6407 1.6581 0.8505 1.3968 1.0073 1.7765 1.6831 1.9711 2.4423 1.2276 1.2837 1.5401 1.2964 1.3326 1.3214 1.4194 1.3649 1.5628 1.3498 1.3521 8.9744 1.3943 1.3885 2.6758 1.3462 1.3266 1.3398 1.3404 1.3548 2.9915 1.3604 1.3702 1.3845 1.3933 9.5203 9.3796 5.5074 5.5546 5.4059 5.4010 5.4193 5.4305 5.5782 5.7143 6.0617 6.0679 6.0862 6.0960 6.1441 6.1621 6.1689 6.1892 6.2316 6.2303 6.2980 6.3850 6.4605 6.5080</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0176 0.7112 0.2593 0.4813 0.1376 0.1059 2.1574 0.9614 0.6204 1.0564 0.2468 0.5660 0.6459 1.6584 1.4765 1.7430 3.3300 0.5573 0.9983 5.9730 3.3972 7.6503 3.5442 0.9125 3.2251 1.3983 0.3676 5.5289 12.6347 39.2843 75.8512 3.9723 2.8485 11.2540 0.3187 6.9731 6.2397 9.9297 30.1911 14.4937 10.4470 9.4675 19.2117 13.7675 30.7962 0.1340 2.6936 6.8145 7.8750 14.6012 78.5635 191.4317 4.5419 0.4811 6.0833 0.0778 2.9006 12.7204 2.4403 13.8015 0.7772 0.6184 13.3858 44.6524 23.9513 19.4717 14.7008 2.8018 4.9660 0.3686 2.8102 12.3775 29.7128 1.3062 20.6685 18.3125 12.0651 2.6759 6.6861 5.9884 1.6545 9.0452 10.3465 3.3434 15.2726 1.7731 30.6182 0.6364 0.4065 25.2735 49.5846 30.6538 20.0913 12.1085 53.3899 35.2629 31.4337 7.2556 7.8612 45.8338 90.4263 18.3266 36.7212 50.7244 25.9349 24.1379 0.0437 11.9609 26.2926 28.0140 8.5939</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="39">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">234.16198</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2043.24043 6560.93820 7551.86718</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 -0.0041 3.8E-4 0.00411 0.99989 -0.01437 -3.2E-4 0.01437 0.9999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.04239 0.01320 0.01147</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.88327 0.27507 0.23898</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">881967.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="111">37.44 56.90 116.20 124.55 148.91 221.36 273.27 294.66 301.73 348.45 354.38 369.41 385.89 395.48 429.00 444.92 507.04 530.96 577.24 587.86 598.85 629.04 646.82 714.72 749.09 794.40 884.07 904.86 957.29 1015.05 1066.29 1093.72 1204.34 1225.26 1238.24 1267.03 1279.11 1312.50 1329.75 1332.34 1351.26 1353.31 1356.14 1378.69 1405.23 1415.57 1424.05 1427.92 1436.97 1464.86 1474.26 1499.78 1556.97 1607.62 1641.02 1684.69 1698.86 1701.48 1714.25 1731.93 1742.01 1753.51 1806.96 1826.22 1865.88 1875.28 1880.18 1895.87 1922.73 1944.66 1949.79 1977.83 1984.05 1992.29 2004.04 2016.41 2064.46 2096.48 2106.22 2112.89 2117.26 2125.92 2130.44 2131.73 2138.84 2147.04 2154.88 2292.93 2323.42 4226.11 4242.69 4277.36 4278.54 4283.62 4285.42 4296.59 4307.67 4402.50 4404.47 4411.32 4416.33 4428.39 4435.01 4441.81 4453.37 4465.85 4492.30 4508.12 4528.97 4546.73 4565.66</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.335924</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.353101</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.354045</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.291499</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-733.908847</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-733.891670</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-733.890725</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-733.953271</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">221.574</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">68.319</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">131.639</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.254</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.982</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">219.797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">62.357</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">56.403</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.112</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.281</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.872</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.736</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.387</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.898</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.624</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.229</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.090</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.046</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.787</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.757</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.684</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.732</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.608</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.565</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.427</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.366</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.729</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.570</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.155</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.741</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.536</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.084</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.468</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.958</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.452</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.932</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.435</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.905</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.798</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.835</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.362</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.852</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.666</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.204</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.608</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.135</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.540</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.001</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.425</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.433716</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.728470</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">13.190289</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.140841e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.148730</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.763144</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.360177e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.556516</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.096937</scalar>
                     </list>
                  </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">-1.2415 -0.0582 0.7264</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4396</scalar>
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                        <array dataType="xsd:double" id="a1.69" size="3">0.000005132 0.000007287 0.000021803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">0.000021733 0.000032129 -0.000043625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000021155 -0.000005057 0.000002755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">0.000004028 0.000077211 0.000043360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">0.000023503 -0.000033093 -0.000014289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">-0.000024454 -0.000029690 -0.000005189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">-0.000001832 0.000007344 0.000005731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.76" size="3">-0.000007765 0.000006975 -0.000005114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.77" size="3">-0.000002613 -0.000005572 0.000000943</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.063391"
                        y3="1.172878"
                        z3="1.331948"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.007295"
                        y3="1.22516"
                        z3="-0.072304"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.875809"
                        y3="-0.31368"
                        z3="0.258699"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.783948"
                        y3="-1.320709"
                        z3="-0.487539"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.595409"
                        y3="1.851039"
                        z3="0.197709"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.354862"
                        y3="1.502979"
                        z3="-1.55429"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.028691"
                        y3="1.890939"
                        z3="0.886043"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.464541"
                        y3="-0.190665"
                        z3="0.919319"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.420488"
                        y3="-2.770436"
                        z3="-0.079118"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.291372"
                        y3="-1.077749"
                        z3="-0.225977"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.868004"
                        y3="-0.225588"
                        z3="0.324137"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.17265"
                        y3="-1.024593"
                        z3="-0.80408"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.894433"
                        y3="0.528209"
                        z3="0.945339"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.493301"
                        y3="-1.066747"
                        z3="-1.307112"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.212964"
                        y3="0.484984"
                        z3="0.441358"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.516878"
                        y3="-0.314942"
                        z3="-0.685505"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.024527"
                        y3="-0.440708"
                        z3="1.355344"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.589516"
                        y3="-1.210056"
                        z3="-1.573153"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.045264"
                        y3="1.7816"
                        z3="-0.703498"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.683462"
                        y3="2.906368"
                        z3="0.505344"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.388003"
                        y3="1.204905"
                        z3="-1.803776"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.26188"
                        y3="2.584722"
                        z3="-1.770288"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.665102"
                        y3="0.963383"
                        z3="-2.229207"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.672278"
                        y3="1.821995"
                        z3="1.931022"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.145605"
                        y3="2.962989"
                        z3="0.637319"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.026339"
                        y3="1.423528"
                        z3="0.832422"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.402595"
                        y3="-0.769815"
                        z3="1.866061"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.622512"
                        y3="-2.93534"
                        z3="0.997558"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.029602"
                        y3="-3.495374"
                        z3="-0.650286"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.354779"
                        y3="-2.979881"
                        z3="-0.264092"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.514882"
                        y3="-1.110262"
                        z3="0.857926"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.884349"
                        y3="-1.874692"
                        z3="-0.711133"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.648141"
                        y3="-0.111616"
                        z3="-0.620936"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.371649"
                        y3="-1.595727"
                        z3="-1.281808"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.647305"
                        y3="1.159424"
                        z3="1.805896"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.722467"
                        y3="-1.684799"
                        z3="-2.182837"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.000676"
                        y3="1.074483"
                        z3="0.924129"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.540443"
                        y3="-0.349553"
                        z3="-1.075878"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22O2/c1-11(2)13-15(3,4)10-16-14(17-13)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,15,16,13,14,6,5,12,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:39OOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
